Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /people/bylaska/Work/SNWC/tifany-131644-perm/tifany-131644.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-131644-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-131644-perm
######################### START NWCHEM INPUT DECK - NWJOB 676719 ########################
#
# queue_nwchem_JobId: 61814f1ddd19849d7f85f9c4
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-131644.nw
#nwchem_output tifany-131644.out00
#nwchem_done tifany-131644.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-131644-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 131644 ########################
#
# NWChemJobId: 6180d8ec834ca88c1a59d6d3
#
# NWChem Input Generation (tnt_submit5) - The current time is Mon Nov 1 23:21:27 2021
# - adding tag osmiles:[Fe+][S]:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 131644
# - mformula = Fe1S1
# - name = [Fe+][S]
# - smiles = [Fe+][S]
# - csmiles = [S][Fe+]
# - InChI = InChI=1S/Fe.S/q+1;
# - InChIKey = CREMHELODVOPPU-UHFFFAOYSA-N
# - pubchem_cid = 86143905
# - pubchem_smiles = [SH-].[Fe+2]
# - pubchem_iupac = iron(2+);sulfanide
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 1
# - mult = 6
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
#
#
# S. ________________________ Fe
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6"
#
#vtag= osmiles:[Fe+][S]:osmiles
echo
start dft-pbe0-131644
memory 1900 mb
charge 1
geometry units angstroms print xyz noautosym
Fe 1.10676 0.02666 0.02244
S 3.45070 0.02666 0.02244
end
basis "ao basis" cartesian print
Fe library aug-cc-pVTZ
S library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 6
xc pbe0
cgmin
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.223000 2.023000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-pbe0-131644.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
23
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe0-131644.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
24
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe0-131644.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
18
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe0-131644.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
19
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 131644 ########################
# queue_name: nwchem :queue_name
# label:tifany-131644.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-131644 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Volumes/LaCie/Projects/Tratnyek/ForTifany/tifany-131644:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 676719 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = node119.local
program = /scratch/nwchem
date = Thu Nov 4 10:26:07 2021
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-131644-perm/tifany-131644.nw
prefix = dft-pbe0-131644.
data base = /people/bylaska/Work/SNWC/tifany-131644-perm/dft-pbe0-131644.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-131644-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-131644-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
-----------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Fe 26.0000 -0.89292952 0.00000000 0.00000000
2 S 16.0000 1.45101048 0.00000000 0.00000000
Atomic Mass
-----------
Fe 55.934900
S 31.972070
Effective nuclear repulsion energy (a.u.) 93.9178202445
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 2.34394
XYZ format geometry
-------------------
2
geometry
Fe -0.89292952 0.00000000 0.00000000
S 1.45101048 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 S | 1 Fe | 4.42940 | 2.34394
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
Fe (Iron)
---------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.31626500E+06 0.000008
1 S 6.46342400E+05 0.000063
1 S 1.47089700E+05 0.000329
1 S 4.16615200E+04 0.001387
1 S 1.35907700E+04 0.005023
1 S 4.90575000E+03 0.016101
1 S 1.91274600E+03 0.045900
1 S 7.92604300E+02 0.113615
1 S 3.44806500E+02 0.228387
1 S 1.55899900E+02 0.322116
1 S 7.22309100E+01 0.238366
1 S 3.27250600E+01 0.074047
1 S 1.56676200E+01 0.092142
1 S 7.50348300E+00 0.093398
1 S 3.31222300E+00 0.015740
1 S 1.55847100E+00 -0.000419
1 S 6.83914000E-01 0.000054
1 S 1.46757000E-01 -0.000038
1 S 7.05830000E-02 0.000043
2 S 4.31626500E+06 -0.000004
2 S 6.46342400E+05 -0.000032
2 S 1.47089700E+05 -0.000170
2 S 4.16615200E+04 -0.000717
2 S 1.35907700E+04 -0.002604
2 S 4.90575000E+03 -0.008399
2 S 1.91274600E+03 -0.024341
2 S 7.92604300E+02 -0.062519
2 S 3.44806500E+02 -0.136593
2 S 1.55899900E+02 -0.231271
2 S 7.22309100E+01 -0.238373
2 S 3.27250600E+01 0.031238
2 S 1.56676200E+01 0.508682
2 S 7.50348300E+00 0.498769
2 S 3.31222300E+00 0.090336
2 S 1.55847100E+00 -0.006005
2 S 6.83914000E-01 0.000231
2 S 1.46757000E-01 -0.000564
2 S 7.05830000E-02 0.000499
3 S 4.31626500E+06 0.000001
3 S 6.46342400E+05 0.000007
3 S 1.47089700E+05 0.000039
3 S 4.16615200E+04 0.000165
3 S 1.35907700E+04 0.000599
3 S 4.90575000E+03 0.001942
3 S 1.91274600E+03 0.005687
3 S 7.92604300E+02 0.015013
3 S 3.44806500E+02 0.034525
3 S 1.55899900E+02 0.064958
3 S 7.22309100E+01 0.077162
3 S 3.27250600E+01 -0.018734
3 S 1.56676200E+01 -0.300918
3 S 7.50348300E+00 -0.455466
3 S 3.31222300E+00 0.128646
3 S 1.55847100E+00 0.718332
3 S 6.83914000E-01 0.405174
3 S 1.46757000E-01 0.021682
3 S 7.05830000E-02 -0.008344
4 S 4.31626500E+06 -0.000000
4 S 6.46342400E+05 -0.000002
4 S 1.47089700E+05 -0.000008
4 S 4.16615200E+04 -0.000036
4 S 1.35907700E+04 -0.000130
4 S 4.90575000E+03 -0.000420
4 S 1.91274600E+03 -0.001232
4 S 7.92604300E+02 -0.003249
4 S 3.44806500E+02 -0.007494
4 S 1.55899900E+02 -0.014101
4 S 7.22309100E+01 -0.016916
4 S 3.27250600E+01 0.004219
4 S 1.56676200E+01 0.068338
4 S 7.50348300E+00 0.109820
4 S 3.31222300E+00 -0.040090
4 S 1.55847100E+00 -0.217474
4 S 6.83914000E-01 -0.246513
4 S 1.46757000E-01 0.273143
4 S 7.05830000E-02 0.574832
5 S 4.31626500E+06 -0.000000
5 S 6.46342400E+05 -0.000003
5 S 1.47089700E+05 -0.000016
5 S 4.16615200E+04 -0.000072
5 S 1.35907700E+04 -0.000246
5 S 4.90575000E+03 -0.000854
5 S 1.91274600E+03 -0.002308
5 S 7.92604300E+02 -0.006728
5 S 3.44806500E+02 -0.013662
5 S 1.55899900E+02 -0.030622
5 S 7.22309100E+01 -0.026311
5 S 3.27250600E+01 -0.009760
5 S 1.56676200E+01 0.180191
5 S 7.50348300E+00 0.152963
5 S 3.31222300E+00 0.055054
5 S 1.55847100E+00 -0.955136
5 S 6.83914000E-01 0.258681
5 S 1.46757000E-01 1.834049
5 S 7.05830000E-02 -0.933324
6 S 4.31626500E+06 -0.000001
6 S 6.46342400E+05 -0.000006
6 S 1.47089700E+05 -0.000028
6 S 4.16615200E+04 -0.000125
6 S 1.35907700E+04 -0.000426
6 S 4.90575000E+03 -0.001499
6 S 1.91274600E+03 -0.003979
6 S 7.92604300E+02 -0.011857
6 S 3.44806500E+02 -0.023467
6 S 1.55899900E+02 -0.054677
6 S 7.22309100E+01 -0.043938
6 S 3.27250600E+01 -0.023761
6 S 1.56676200E+01 0.343593
6 S 7.50348300E+00 0.319296
6 S 3.31222300E+00 -0.134321
6 S 1.55847100E+00 -2.221020
6 S 6.83914000E-01 2.571142
6 S 1.46757000E-01 -0.229240
6 S 7.05830000E-02 -1.832452
7 S 3.14490000E-02 1.000000
8 S 1.40100000E-02 1.000000
9 P 1.77456900E+04 0.000041
9 P 4.20072100E+03 0.000369
9 P 1.36442900E+03 0.002129
9 P 5.22080600E+02 0.009369
9 P 2.21459500E+02 0.033097
9 P 1.00909600E+02 0.094431
9 P 4.84011500E+01 0.208077
9 P 2.39853600E+01 0.332333
9 P 1.21825000E+01 0.332987
9 P 6.24229800E+00 0.156843
9 P 3.11094400E+00 0.021549
9 P 1.50995800E+00 -0.002095
9 P 7.10845000E-01 -0.001739
9 P 2.73190000E-01 -0.000300
9 P 1.04233000E-01 0.000029
10 P 1.77456900E+04 -0.000015
10 P 4.20072100E+03 -0.000130
10 P 1.36442900E+03 -0.000751
10 P 5.22080600E+02 -0.003329
10 P 2.21459500E+02 -0.011912
10 P 1.00909600E+02 -0.034933
10 P 4.84011500E+01 -0.079989
10 P 2.39853600E+01 -0.134636
10 P 1.21825000E+01 -0.138598
10 P 6.24229800E+00 0.030278
10 P 3.11094400E+00 0.333216
10 P 1.50995800E+00 0.456153
10 P 7.10845000E-01 0.285051
10 P 2.73190000E-01 0.046144
10 P 1.04233000E-01 -0.003249
11 P 1.77456900E+04 0.000003
11 P 4.20072100E+03 0.000029
11 P 1.36442900E+03 0.000165
11 P 5.22080600E+02 0.000734
11 P 2.21459500E+02 0.002626
11 P 1.00909600E+02 0.007725
11 P 4.84011500E+01 0.017733
11 P 2.39853600E+01 0.030055
11 P 1.21825000E+01 0.031094
11 P 6.24229800E+00 -0.010048
11 P 3.11094400E+00 -0.088306
11 P 1.50995800E+00 -0.129824
11 P 7.10845000E-01 -0.076937
11 P 2.73190000E-01 0.212661
11 P 1.04233000E-01 0.573061
12 P 1.77456900E+04 0.000005
12 P 4.20072100E+03 0.000042
12 P 1.36442900E+03 0.000241
12 P 5.22080600E+02 0.001085
12 P 2.21459500E+02 0.003831
12 P 1.00909600E+02 0.011423
12 P 4.84011500E+01 0.025792
12 P 2.39853600E+01 0.044818
12 P 1.21825000E+01 0.044598
12 P 6.24229800E+00 -0.011177
12 P 3.11094400E+00 -0.138134
12 P 1.50995800E+00 -0.188285
12 P 7.10845000E-01 -0.107399
12 P 2.73190000E-01 0.444863
12 P 1.04233000E-01 0.640239
13 P 1.77456900E+04 0.000011
13 P 4.20072100E+03 0.000087
13 P 1.36442900E+03 0.000541
13 P 5.22080600E+02 0.002226
13 P 2.21459500E+02 0.008593
13 P 1.00909600E+02 0.023339
13 P 4.84011500E+01 0.058844
13 P 2.39853600E+01 0.088289
13 P 1.21825000E+01 0.123192
13 P 6.24229800E+00 -0.063186
13 P 3.11094400E+00 -0.354902
13 P 1.50995800E+00 -0.619708
13 P 7.10845000E-01 0.812986
13 P 2.73190000E-01 0.819118
13 P 1.04233000E-01 -0.901705
14 P 3.82910000E-02 1.000000
15 P 1.40700000E-02 1.000000
16 D 1.13344000E+02 0.003530
16 D 3.36414000E+01 0.025784
16 D 1.23310000E+01 0.099119
16 D 4.99478000E+00 0.239073
16 D 2.07280000E+00 0.357199
16 D 8.30753000E-01 0.362188
16 D 3.09178000E-01 0.236461
17 D 1.13344000E+02 -0.003890
17 D 3.36414000E+01 -0.028442
17 D 1.23310000E+01 -0.112429
17 D 4.99478000E+00 -0.274257
17 D 2.07280000E+00 -0.315546
17 D 8.30753000E-01 0.057109
17 D 3.09178000E-01 0.563604
18 D 1.13344000E+02 0.005695
18 D 3.36414000E+01 0.042001
18 D 1.23310000E+01 0.173540
18 D 4.99478000E+00 0.410157
18 D 2.07280000E+00 0.113252
18 D 8.30753000E-01 -0.769680
18 D 3.09178000E-01 -0.031643
19 D 1.00130000E-01 1.000000
20 D 3.24300000E-02 1.000000
21 F 3.27580000E+00 1.000000
22 F 7.92000000E-01 1.000000
23 F 2.74900000E-01 1.000000
24 G 2.08970000E+00 1.000000
25 G 7.87160000E-01 1.000000
S (Sulphur)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 9.34134000E+04 0.000743
1 S 1.39617000E+04 0.005793
1 S 3.16991000E+03 0.029954
1 S 9.02456000E+02 0.119028
1 S 2.97158000E+02 0.368432
1 S 1.08702000E+02 0.577299
2 S 1.08702000E+02 0.143186
2 S 4.31553000E+01 0.624465
2 S 1.81079000E+01 0.283366
3 S 5.56009000E+00 1.000000
4 S 2.13183000E+00 1.000000
5 S 4.20403000E-01 1.000000
6 S 1.36045000E-01 1.000000
7 P 4.95040000E+02 0.008309
7 P 1.17221000E+02 0.064024
7 P 3.77749000E+01 0.277614
7 P 1.40584000E+01 0.745076
8 P 5.56574000E+00 0.613712
8 P 2.26297000E+00 0.443818
9 S 4.05000000E-02 1.000000
10 P 4.05000000E-02 1.000000
11 P 8.07994000E-01 1.000000
12 P 2.77460000E-01 1.000000
13 P 7.71410000E-02 1.000000
14 D 1.30000000E+00 1.000000
15 D 3.25000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Fe aug-cc-pVTZ 25 119 8s7p5d3f2g
S 6-311++G(2d,2p) 15 37 7s6p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
no constraints, skipping 0.000000000000000E+000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Fe 26.0000 -0.89292952 0.00000000 0.00000000
2 S 16.0000 1.45101048 0.00000000 0.00000000
Atomic Mass
-----------
Fe 55.934900
S 31.972070
Effective nuclear repulsion energy (a.u.) 93.9178202445
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Fe aug-cc-pVTZ 25 119 8s7p5d3f2g
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
3.65D-07
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -1659.79432373
Renormalizing density from 42.00 to 41
Non-variational initial energy
------------------------------
Total energy = -1633.973782
1-e energy = -2421.985532
2-e energy = 694.093929
HOMO = -0.735290
LUMO = -0.641269
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1659.4441653342 5.97D+00 8.06D-01 63.4
2 -1660.8508869049 1.61D+00 4.46D-01 80.1
Setting level-shift to 2.64 to force positive preconditioner
3 -1661.1285948638 1.09D+00 1.78D-01 95.9
4 -1661.1628551236 1.01D+00 1.44D-01 126.7
5 -1661.2313191160 6.94D-01 1.07D-01 150.2
6 -1661.2480331655 2.59D-01 4.16D-02 165.9
7 -1661.2535155920 1.80D-02 5.69D-03 199.7
8 -1661.2536155945 2.04D-03 6.68D-04 250.4
9 -1661.2536173562 4.69D-04 1.40D-04 300.4
Total DFT energy = -1661.253617356165
One electron energy = -2473.439598493260
Coulomb energy = 798.992784473607
Exchange-Corr. energy = -80.724623581004
Nuclear repulsion energy = 93.917820244492
Numeric. integr. density = 40.999999992049
Total iterative time = 244.7s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566409D+02
MO Center= -8.9D-01, -9.9D-19, 1.5D-19, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987055 1 Fe s 2 -0.166877 1 Fe s
3 0.030336 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.927687D+01
MO Center= 1.5D+00, 1.3D-17, 8.0D-18, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654069 2 S s 120 0.411087 2 S s
Vector 3 Occ=1.000000D+00 E=-3.041829D+01
MO Center= -8.9D-01, -5.7D-16, -6.3D-16, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.976071 1 Fe s 1 0.178158 1 Fe s
5 0.064125 1 Fe s 4 -0.051961 1 Fe s
3 0.033276 1 Fe s 7 0.028876 1 Fe s
6 0.026016 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.624756D+01
MO Center= -8.9D-01, 3.8D-16, 4.8D-16, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.846802 1 Fe pz 10 0.532279 1 Fe py
17 -0.048763 1 Fe pz 20 0.040935 1 Fe pz
16 -0.030651 1 Fe py 19 0.025731 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.624756D+01
MO Center= -8.9D-01, 1.4D-16, -6.7D-17, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.846802 1 Fe py 11 -0.532279 1 Fe pz
16 -0.048763 1 Fe py 19 0.040935 1 Fe py
17 0.030651 1 Fe pz 20 -0.025731 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.622378D+01
MO Center= -8.9D-01, 6.5D-17, 2.2D-16, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000052 1 Fe px 15 -0.051810 1 Fe px
18 0.041745 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.253968D+00
MO Center= 1.4D+00, 7.3D-15, 2.8D-15, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.586722 2 S s 122 0.524985 2 S s
121 -0.321562 2 S s 120 -0.119683 2 S s
124 0.029708 2 S s
Vector 8 Occ=1.000000D+00 E=-6.193364D+00
MO Center= 1.5D+00, -1.0D-14, -2.9D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.683463 2 S py 127 0.364148 2 S py
131 0.188002 2 S pz 128 0.100167 2 S pz
137 0.054596 2 S py
Vector 9 Occ=1.000000D+00 E=-6.193364D+00
MO Center= 1.5D+00, 1.0D-15, -3.6D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.683463 2 S pz 128 0.364148 2 S pz
130 -0.188002 2 S py 127 -0.100167 2 S py
138 0.054596 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.182533D+00
MO Center= 1.5D+00, 1.9D-15, 3.2D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.709048 2 S px 126 0.377581 2 S px
136 0.056844 2 S px
Vector 11 Occ=1.000000D+00 E=-3.849472D+00
MO Center= -9.0D-01, -2.7D-15, 4.6D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.847352 1 Fe s 4 -0.243713 1 Fe s
6 -0.082863 1 Fe s 33 0.068659 1 Fe dyy
35 0.068659 1 Fe dzz 5 0.059557 1 Fe s
30 0.048432 1 Fe dxx 2 -0.043642 1 Fe s
48 0.040226 1 Fe dxx 51 0.039569 1 Fe dyy
Vector 12 Occ=1.000000D+00 E=-2.629453D+00
MO Center= -9.0D-01, -4.4D-15, -2.7D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.793160 1 Fe pz 13 0.623075 1 Fe py
20 0.129792 1 Fe pz 17 -0.121140 1 Fe pz
19 0.101959 1 Fe py 16 -0.095163 1 Fe py
Vector 13 Occ=1.000000D+00 E=-2.629453D+00
MO Center= -9.0D-01, 3.1D-15, -1.7D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.793160 1 Fe py 14 -0.623075 1 Fe pz
19 0.129792 1 Fe py 16 -0.121140 1 Fe py
20 -0.101959 1 Fe pz 17 0.095163 1 Fe pz
Vector 14 Occ=1.000000D+00 E=-2.580903D+00
MO Center= -8.9D-01, 2.8D-15, 7.1D-15, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.009095 1 Fe px 18 0.207505 1 Fe px
15 -0.193109 1 Fe px
Vector 15 Occ=1.000000D+00 E=-9.357855D-01
MO Center= 1.3D+00, -4.9D-13, -6.2D-13, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.728975 2 S s 123 -0.368173 2 S s
125 0.275214 2 S s 122 -0.221438 2 S s
121 0.103034 2 S s 30 0.086316 1 Fe dxx
154 0.065141 2 S dyy 156 0.065141 2 S dzz
18 0.063251 1 Fe px 151 0.043029 2 S dxx
Vector 16 Occ=1.000000D+00 E=-6.443133D-01
MO Center= -9.0D-01, 1.2D-15, -6.4D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.681169 1 Fe dyz 52 0.082704 1 Fe dyz
46 0.030553 1 Fe dyz
Vector 17 Occ=1.000000D+00 E=-6.443096D-01
MO Center= -9.0D-01, -6.1D-15, -2.6D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.840584 1 Fe dyy 35 -0.840584 1 Fe dzz
51 0.041353 1 Fe dyy 53 -0.041353 1 Fe dzz
Vector 18 Occ=1.000000D+00 E=-6.240331D-01
MO Center= -6.0D-01, -4.2D-14, -7.4D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.919768 1 Fe dxx 33 -0.443687 1 Fe dyy
35 -0.443687 1 Fe dzz 139 -0.184120 2 S px
124 -0.097180 2 S s 136 -0.089828 2 S px
125 -0.087243 2 S s 18 0.078171 1 Fe px
129 0.064455 2 S px 132 -0.060694 2 S s
Vector 19 Occ=1.000000D+00 E=-6.030842D-01
MO Center= -7.2D-01, -2.5D-14, -1.2D-15, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.602770 1 Fe dxy 32 0.202636 1 Fe dxz
140 0.159480 2 S py 49 0.104350 1 Fe dxy
137 0.073350 2 S py 130 -0.052382 2 S py
143 0.045099 2 S py 43 0.041192 1 Fe dxy
152 -0.036894 2 S dxy 19 -0.033025 1 Fe py
Vector 20 Occ=1.000000D+00 E=-6.030842D-01
MO Center= -7.2D-01, 1.1D-15, 1.8D-15, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.602770 1 Fe dxz 31 -0.202636 1 Fe dxy
141 0.159480 2 S pz 50 0.104350 1 Fe dxz
138 0.073350 2 S pz 131 -0.052382 2 S pz
144 0.045099 2 S pz 44 0.041192 1 Fe dxz
153 -0.036894 2 S dxz 20 -0.033025 1 Fe pz
Vector 21 Occ=1.000000D+00 E=-5.201756D-01
MO Center= 7.4D-01, -3.9D-13, 7.5D-13, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.488996 2 S px 30 0.288208 1 Fe dxx
136 0.226133 2 S px 33 -0.182456 1 Fe dyy
35 -0.182456 1 Fe dzz 15 -0.172488 1 Fe px
142 0.172565 2 S px 129 -0.160817 2 S px
4 -0.158829 1 Fe s 5 -0.143565 1 Fe s
Vector 22 Occ=1.000000D+00 E=-5.185690D-01
MO Center= 1.2D+00, -1.2D-12, 1.7D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.499095 2 S pz 32 -0.408550 1 Fe dxz
140 -0.354573 2 S py 31 0.290248 1 Fe dxy
138 0.231582 2 S pz 144 0.219062 2 S pz
137 -0.164524 2 S py 131 -0.160762 2 S pz
143 -0.155629 2 S py 130 0.114211 2 S py
Vector 23 Occ=1.000000D+00 E=-5.185690D-01
MO Center= 1.2D+00, 1.1D-11, 8.0D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.499095 2 S py 31 -0.408550 1 Fe dxy
141 0.354573 2 S pz 32 -0.290248 1 Fe dxz
137 0.231582 2 S py 143 0.219062 2 S py
138 0.164524 2 S pz 130 -0.160762 2 S py
144 0.155629 2 S pz 131 -0.114211 2 S pz
Vector 24 Occ=0.000000D+00 E=-3.311989D-01
MO Center= -1.1D+00, 1.9D-13, 5.5D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.299106 1 Fe s 139 0.282192 2 S px
5 0.252718 1 Fe s 7 0.251044 1 Fe s
15 -0.242236 1 Fe px 30 0.183424 1 Fe dxx
6 -0.177163 1 Fe s 142 0.170313 2 S px
3 -0.130517 1 Fe s 136 0.128050 2 S px
Vector 25 Occ=0.000000D+00 E=-2.095857D-01
MO Center= -9.2D-01, -4.8D-12, -1.2D-11, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.033990 1 Fe pz 26 0.420570 1 Fe pz
20 -0.316118 1 Fe pz 16 0.231598 1 Fe py
141 -0.154013 2 S pz 144 -0.133217 2 S pz
153 -0.109679 2 S dxz 25 0.094201 1 Fe py
19 -0.070806 1 Fe py 138 -0.069987 2 S pz
Vector 26 Occ=0.000000D+00 E=-2.095857D-01
MO Center= -9.2D-01, -7.7D-12, -2.0D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.033990 1 Fe py 25 0.420570 1 Fe py
19 -0.316118 1 Fe py 17 -0.231598 1 Fe pz
140 -0.154013 2 S py 143 -0.133217 2 S py
152 -0.109679 2 S dxy 26 -0.094201 1 Fe pz
20 0.070806 1 Fe pz 137 -0.069987 2 S py
Vector 27 Occ=0.000000D+00 E=-1.385886D-01
MO Center= -1.3D-01, -5.5D-12, -5.7D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.801374 1 Fe px 7 0.645401 1 Fe s
15 0.616454 1 Fe px 125 -0.321241 2 S s
124 -0.289490 2 S s 18 -0.285698 1 Fe px
132 -0.285148 2 S s 8 0.213054 1 Fe s
27 0.189077 1 Fe px 48 -0.143133 1 Fe dxx
Vector 28 Occ=0.000000D+00 E=-1.054759D-01
MO Center= -1.8D+00, 5.7D-11, 6.3D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.140620 2 S s 8 1.042044 1 Fe s
7 -0.808096 1 Fe s 15 -0.665139 1 Fe px
24 -0.632481 1 Fe px 18 0.442426 1 Fe px
5 -0.400194 1 Fe s 4 -0.395047 1 Fe s
133 -0.365354 2 S px 142 -0.306646 2 S px
Vector 29 Occ=0.000000D+00 E=-7.635330D-02
MO Center= -6.0D-02, -1.4D-10, -4.6D-10, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.962679 1 Fe pz 17 -0.710684 1 Fe pz
135 0.409981 2 S pz 20 0.324418 1 Fe pz
26 -0.270890 1 Fe pz 153 0.121490 2 S dxz
50 -0.116513 1 Fe dxz 141 -0.073556 2 S pz
28 0.054361 1 Fe py 144 -0.046563 2 S pz
Vector 30 Occ=0.000000D+00 E=-7.635330D-02
MO Center= -6.0D-02, -4.6D-10, -2.0D-10, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.962679 1 Fe py 16 -0.710684 1 Fe py
134 0.409981 2 S py 19 0.324418 1 Fe py
25 -0.270890 1 Fe py 152 0.121490 2 S dxy
49 -0.116513 1 Fe dxy 140 -0.073556 2 S py
29 -0.054361 1 Fe pz 143 -0.046563 2 S py
Vector 31 Occ=0.000000D+00 E=-7.535338D-02
MO Center= -8.2D-01, 5.0D-10, 5.5D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.722412 1 Fe dyy 59 -0.722412 1 Fe dzz
51 0.192147 1 Fe dyy 53 -0.192147 1 Fe dzz
33 -0.096412 1 Fe dyy 35 0.096412 1 Fe dzz
154 0.087152 2 S dyy 156 -0.087152 2 S dzz
39 0.027216 1 Fe dyy 41 -0.027216 1 Fe dzz
Vector 32 Occ=0.000000D+00 E=-7.535315D-02
MO Center= -8.2D-01, 1.6D-10, 1.8D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.444820 1 Fe dyz 52 0.384300 1 Fe dyz
34 -0.192824 1 Fe dyz 155 0.174304 2 S dyz
40 0.054433 1 Fe dyz 149 0.039131 2 S dyz
Vector 33 Occ=0.000000D+00 E=-6.775355D-02
MO Center= 1.1D+00, 1.7D-10, 1.8D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 1.930173 1 Fe s 132 -1.877201 2 S s
15 -0.865920 1 Fe px 133 0.848285 2 S px
27 0.803598 1 Fe px 24 0.795810 1 Fe px
54 0.780515 1 Fe dxx 57 -0.610389 1 Fe dyy
59 -0.610389 1 Fe dzz 18 0.442769 1 Fe px
Vector 34 Occ=0.000000D+00 E=-5.871149D-02
MO Center= -1.5D+00, 2.3D-11, -1.8D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.699845 1 Fe dxz 144 -0.314160 2 S pz
50 0.293044 1 Fe dxz 55 -0.291273 1 Fe dxy
29 -0.223792 1 Fe pz 26 0.205949 1 Fe pz
141 -0.169647 2 S pz 32 -0.154502 1 Fe dxz
17 0.135404 1 Fe pz 135 0.084965 2 S pz
Vector 35 Occ=0.000000D+00 E=-5.871149D-02
MO Center= -1.5D+00, -2.3D-10, -4.5D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.699845 1 Fe dxy 143 -0.314160 2 S py
49 0.293044 1 Fe dxy 56 0.291273 1 Fe dxz
28 -0.223792 1 Fe py 25 0.205949 1 Fe py
140 -0.169647 2 S py 31 -0.154502 1 Fe dxy
16 0.135404 1 Fe py 134 0.084965 2 S py
Vector 36 Occ=0.000000D+00 E=-5.109698D-02
MO Center= -1.8D+00, 4.4D-11, 4.5D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.896479 1 Fe s 132 -4.358785 2 S s
24 2.642924 1 Fe px 133 2.192553 2 S px
8 1.784341 1 Fe s 57 -1.286115 1 Fe dyy
59 -1.286115 1 Fe dzz 15 1.252687 1 Fe px
27 -0.973506 1 Fe px 18 -0.748789 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.760910D-02
MO Center= 8.8D-02, 5.6D-11, 6.0D-11, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.944671 1 Fe s 7 -3.087993 1 Fe s
132 2.741098 2 S s 24 -2.435592 1 Fe px
54 -2.349191 1 Fe dxx 133 -0.997309 2 S px
15 0.988748 1 Fe px 57 -0.765724 1 Fe dyy
59 -0.765724 1 Fe dzz 27 0.668415 1 Fe px
Vector 38 Occ=0.000000D+00 E=-1.958254D-02
MO Center= 8.3D-01, 1.8D-12, 3.4D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.716376 2 S pz 56 -1.921495 1 Fe dxz
29 -1.056797 1 Fe pz 26 -0.619003 1 Fe pz
144 -0.548966 2 S pz 50 -0.469061 1 Fe dxz
153 0.254451 2 S dxz 32 0.207720 1 Fe dxz
17 -0.083136 1 Fe pz 147 0.069288 2 S dxz
Vector 39 Occ=0.000000D+00 E=-1.958254D-02
MO Center= 8.3D-01, 3.3D-11, 3.3D-12, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.716376 2 S py 55 -1.921495 1 Fe dxy
28 -1.056797 1 Fe py 25 -0.619003 1 Fe py
143 -0.548966 2 S py 49 -0.469061 1 Fe dxy
152 0.254451 2 S dxy 31 0.207720 1 Fe dxy
16 -0.083136 1 Fe py 146 0.069288 2 S dxy
Vector 40 Occ=0.000000D+00 E=-1.108156D-02
MO Center= -4.2D-01, -1.9D-10, -2.0D-10, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.172973 1 Fe s 7 -2.368707 1 Fe s
133 -2.374010 2 S px 132 1.910501 2 S s
57 -1.307061 1 Fe dyy 59 -1.307061 1 Fe dzz
15 -1.062377 1 Fe px 125 -1.054610 2 S s
51 -0.383317 1 Fe dyy 53 -0.383317 1 Fe dzz
Vector 41 Occ=0.000000D+00 E= 1.559664D-02
MO Center= -8.6D-01, -2.0D-12, -2.1D-12, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.764798 2 S s 7 -8.389490 1 Fe s
24 -5.096191 1 Fe px 54 -3.174193 1 Fe dxx
15 -2.920437 1 Fe px 27 -1.594028 1 Fe px
18 1.581024 1 Fe px 142 -1.586109 2 S px
133 -1.132820 2 S px 4 -0.864616 1 Fe s
Vector 42 Occ=0.000000D+00 E= 2.690471D-02
MO Center= -4.7D-01, 5.4D-12, -2.5D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.622742 1 Fe pz 26 -3.075339 1 Fe pz
20 -1.327946 1 Fe pz 135 1.219409 2 S pz
29 1.045891 1 Fe pz 56 -0.991219 1 Fe dxz
14 0.563126 1 Fe pz 87 -0.464338 1 Fe fyyz
89 -0.464339 1 Fe fzzz 82 -0.415607 1 Fe fxxz
Vector 43 Occ=0.000000D+00 E= 2.690471D-02
MO Center= -4.7D-01, -2.1D-11, 9.7D-12, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.622742 1 Fe py 25 -3.075339 1 Fe py
19 -1.327946 1 Fe py 134 1.219409 2 S py
28 1.045891 1 Fe py 55 -0.991219 1 Fe dxy
13 0.563126 1 Fe py 86 -0.464339 1 Fe fyyy
88 -0.464338 1 Fe fyzz 81 -0.415607 1 Fe fxxy
Vector 44 Occ=0.000000D+00 E= 6.733773D-02
MO Center= 6.5D-01, 9.2D-12, 1.0D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.534646 1 Fe s 132 -16.248481 2 S s
24 9.051226 1 Fe px 133 6.036484 2 S px
57 -4.081968 1 Fe dyy 59 -4.081968 1 Fe dzz
15 -3.339070 1 Fe px 8 2.577859 1 Fe s
125 2.242551 2 S s 48 -2.191709 1 Fe dxx
Vector 45 Occ=0.000000D+00 E= 7.905074D-02
MO Center= -9.3D-01, -1.4D-11, 3.4D-12, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.680176 1 Fe dxz 50 -2.128149 1 Fe dxz
135 -1.964826 2 S pz 144 0.722926 2 S pz
32 0.692930 1 Fe dxz 26 0.593946 1 Fe pz
153 0.437392 2 S dxz 29 0.406360 1 Fe pz
38 0.228611 1 Fe dxz 17 -0.173288 1 Fe pz
Vector 46 Occ=0.000000D+00 E= 7.905074D-02
MO Center= -9.3D-01, 3.2D-12, -1.5D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.680176 1 Fe dxy 49 -2.128149 1 Fe dxy
134 -1.964826 2 S py 143 0.722926 2 S py
31 0.692930 1 Fe dxy 25 0.593946 1 Fe py
152 0.437392 2 S dxy 28 0.406360 1 Fe py
37 0.228611 1 Fe dxy 16 -0.173288 1 Fe py
Vector 47 Occ=0.000000D+00 E= 8.007151D-02
MO Center= -6.7D-01, 9.1D-12, 9.7D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.068752 1 Fe dyy 53 -1.068752 1 Fe dzz
57 -0.813837 1 Fe dyy 59 0.813837 1 Fe dzz
33 -0.350095 1 Fe dyy 35 0.350095 1 Fe dzz
154 0.197527 2 S dyy 156 -0.197527 2 S dzz
39 -0.129012 1 Fe dyy 41 0.129012 1 Fe dzz
Vector 48 Occ=0.000000D+00 E= 8.007178D-02
MO Center= -6.7D-01, 1.1D-11, 1.2D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.137501 1 Fe dyz 58 -1.627677 1 Fe dyz
34 -0.700184 1 Fe dyz 155 0.395054 2 S dyz
40 -0.258018 1 Fe dyz 109 0.163966 1 Fe gxxyz
116 0.157846 1 Fe gyyyz 118 0.157846 1 Fe gyzzz
149 0.091446 2 S dyz 84 0.085085 1 Fe fxyz
Vector 49 Occ=0.000000D+00 E= 9.235021D-02
MO Center= -1.2D+00, -1.7D-12, -1.6D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.569727 2 S s 24 -10.583326 1 Fe px
7 -8.466619 1 Fe s 54 -5.346073 1 Fe dxx
133 -5.032574 2 S px 8 4.278143 1 Fe s
15 3.442316 1 Fe px 57 -1.777724 1 Fe dyy
59 -1.777724 1 Fe dzz 48 -1.495780 1 Fe dxx
Vector 50 Occ=0.000000D+00 E= 1.415701D-01
MO Center= -1.3D-01, -4.8D-12, -5.6D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.012192 1 Fe s 132 -10.217506 2 S s
24 6.357208 1 Fe px 15 5.011234 1 Fe px
142 3.701661 2 S px 18 -3.603391 1 Fe px
125 -3.187595 2 S s 57 -2.742006 1 Fe dyy
59 -2.742006 1 Fe dzz 8 2.277683 1 Fe s
Vector 51 Occ=0.000000D+00 E= 1.767315D-01
MO Center= 1.1D+00, 1.1D-12, 1.1D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.462932 2 S dyz 52 -0.811035 1 Fe dyz
84 0.490394 1 Fe fxyz 149 0.316920 2 S dyz
58 0.253730 1 Fe dyz 34 0.211321 1 Fe dyz
74 -0.047223 1 Fe fxyz 116 -0.039772 1 Fe gyyyz
118 -0.039772 1 Fe gyzzz 40 0.034082 1 Fe dyz
Vector 52 Occ=0.000000D+00 E= 1.767315D-01
MO Center= 1.1D+00, 1.4D-12, 1.5D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.731466 2 S dyy 156 -0.731466 2 S dzz
51 -0.405518 1 Fe dyy 53 0.405518 1 Fe dzz
83 0.245197 1 Fe fxyy 85 -0.245197 1 Fe fxzz
148 0.158460 2 S dyy 150 -0.158460 2 S dzz
57 0.126865 1 Fe dyy 59 -0.126865 1 Fe dzz
Vector 53 Occ=0.000000D+00 E= 1.916240D-01
MO Center= 1.6D+00, -2.1D-11, -9.2D-13, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.950155 2 S py 134 2.814848 2 S py
140 0.865624 2 S py 16 0.659576 1 Fe py
55 -0.549189 1 Fe dxy 152 -0.534352 2 S dxy
28 -0.476131 1 Fe py 19 -0.441164 1 Fe py
25 -0.358405 1 Fe py 81 0.185869 1 Fe fxxy
Vector 54 Occ=0.000000D+00 E= 1.916240D-01
MO Center= 1.6D+00, 5.6D-14, -2.2D-11, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.950155 2 S pz 135 2.814848 2 S pz
141 0.865624 2 S pz 17 0.659576 1 Fe pz
56 -0.549189 1 Fe dxz 153 -0.534352 2 S dxz
29 -0.476131 1 Fe pz 20 -0.441164 1 Fe pz
26 -0.358405 1 Fe pz 82 0.185869 1 Fe fxxz
Vector 55 Occ=0.000000D+00 E= 2.223870D-01
MO Center= 3.6D-01, 4.8D-12, 5.2D-12, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.042603 2 S s 7 -4.470498 1 Fe s
15 -3.418398 1 Fe px 133 -3.424056 2 S px
24 -1.904775 1 Fe px 48 -1.755788 1 Fe dxx
18 1.679260 1 Fe px 142 1.462319 2 S px
125 -1.451317 2 S s 8 1.072036 1 Fe s
Vector 56 Occ=0.000000D+00 E= 2.887858D-01
MO Center= 1.2D+00, -4.2D-12, -4.7D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.768323 2 S s 15 -6.363163 1 Fe px
125 -3.641513 2 S s 24 -3.586181 1 Fe px
142 -3.067926 2 S px 18 3.040492 1 Fe px
54 -2.592527 1 Fe dxx 7 -2.185100 1 Fe s
48 -1.971006 1 Fe dxx 51 -1.294224 1 Fe dyy
Vector 57 Occ=0.000000D+00 E= 2.982956D-01
MO Center= 4.6D-01, -8.1D-12, -5.7D-13, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -1.975248 2 S py 49 1.855796 1 Fe dxy
134 1.777380 2 S py 152 1.233772 2 S dxy
55 -1.190241 1 Fe dxy 16 0.827674 1 Fe py
19 -0.637725 1 Fe py 31 -0.487517 1 Fe dxy
37 -0.418308 1 Fe dxy 140 0.410579 2 S py
Vector 58 Occ=0.000000D+00 E= 2.982956D-01
MO Center= 4.6D-01, 5.8D-13, -7.6D-12, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.975248 2 S pz 50 1.855796 1 Fe dxz
135 1.777380 2 S pz 153 1.233772 2 S dxz
56 -1.190241 1 Fe dxz 17 0.827674 1 Fe pz
20 -0.637725 1 Fe pz 32 -0.487517 1 Fe dxz
38 -0.418308 1 Fe dxz 141 0.410579 2 S pz
Vector 59 Occ=0.000000D+00 E= 3.619923D-01
MO Center= -7.1D-01, -2.8D-11, -3.0D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 24.462023 1 Fe s 48 -6.823896 1 Fe dxx
51 -6.198863 1 Fe dyy 53 -6.198863 1 Fe dzz
57 -5.413900 1 Fe dyy 59 -5.413900 1 Fe dzz
54 -4.679322 1 Fe dxx 132 -4.622661 2 S s
8 3.744142 1 Fe s 125 3.433130 2 S s
Vector 60 Occ=0.000000D+00 E= 3.881606D-01
MO Center= -7.6D-01, 3.3D-11, 3.1D-12, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.136563 1 Fe py 19 -2.750688 1 Fe py
81 -2.727886 1 Fe fxxy 86 -2.510016 1 Fe fyyy
88 -2.510020 1 Fe fyzz 25 -2.355221 1 Fe py
13 1.837326 1 Fe py 134 0.788239 2 S py
76 -0.647780 1 Fe fyyy 78 -0.647779 1 Fe fyzz
Vector 61 Occ=0.000000D+00 E= 3.881606D-01
MO Center= -7.6D-01, -6.9D-13, 3.2D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.136563 1 Fe pz 20 -2.750688 1 Fe pz
82 -2.727886 1 Fe fxxz 87 -2.510020 1 Fe fyyz
89 -2.510016 1 Fe fzzz 26 -2.355221 1 Fe pz
14 1.837326 1 Fe pz 135 0.788239 2 S pz
77 -0.647779 1 Fe fyyz 79 -0.647780 1 Fe fzzz
Vector 62 Occ=0.000000D+00 E= 4.513185D-01
MO Center= 3.5D-01, 2.2D-12, 2.4D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.523553 1 Fe px 132 13.613897 2 S s
125 -11.360283 2 S s 18 -9.769346 1 Fe px
24 -7.554615 1 Fe px 7 -6.340926 1 Fe s
133 -4.915942 2 S px 54 -3.108553 1 Fe dxx
142 3.100272 2 S px 124 2.934572 2 S s
Vector 63 Occ=0.000000D+00 E= 5.084178D-01
MO Center= 2.3D-02, 3.0D-12, 3.2D-12, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.536439 1 Fe s 132 -6.264666 2 S s
24 4.610587 1 Fe px 125 -2.486944 2 S s
80 1.904211 1 Fe fxxx 83 1.782112 1 Fe fxyy
85 1.782112 1 Fe fxzz 142 1.782398 2 S px
15 -1.571653 1 Fe px 51 -1.408977 1 Fe dyy
Vector 64 Occ=0.000000D+00 E= 5.978288D-01
MO Center= -9.0D-01, 1.1D-13, 2.4D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 1.878255 1 Fe fyyz 88 1.540130 1 Fe fyzz
89 -0.626083 1 Fe fzzz 86 -0.513375 1 Fe fyyy
77 -0.087810 1 Fe fyyz 78 -0.072002 1 Fe fyzz
67 0.041473 1 Fe fyyz 68 0.034007 1 Fe fyzz
79 0.029269 1 Fe fzzz
Vector 65 Occ=0.000000D+00 E= 5.978288D-01
MO Center= -9.0D-01, 1.0D-13, 2.4D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.878255 1 Fe fyzz 87 -1.540130 1 Fe fyyz
86 -0.626083 1 Fe fyyy 89 0.513375 1 Fe fzzz
78 -0.087810 1 Fe fyzz 77 0.072002 1 Fe fyyz
68 0.041473 1 Fe fyzz 67 -0.034007 1 Fe fyyz
76 0.029269 1 Fe fyyy
Vector 66 Occ=0.000000D+00 E= 6.162461D-01
MO Center= -8.2D-01, -2.1D-14, 9.0D-14, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.982345 1 Fe fxyy 85 -1.982345 1 Fe fxzz
154 -0.180118 2 S dyy 156 0.180118 2 S dzz
73 -0.099956 1 Fe fxyy 75 0.099956 1 Fe fxzz
39 -0.098612 1 Fe dyy 41 0.098612 1 Fe dzz
51 0.087878 1 Fe dyy 53 -0.087878 1 Fe dzz
Vector 67 Occ=0.000000D+00 E= 6.162463D-01
MO Center= -8.2D-01, -1.2D-14, 9.7D-14, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.964691 1 Fe fxyz 155 -0.360236 2 S dyz
74 -0.199913 1 Fe fxyz 40 -0.197206 1 Fe dyz
52 0.175749 1 Fe dyz 34 -0.146228 1 Fe dyz
149 -0.128208 2 S dyz 64 0.086370 1 Fe fxyz
116 0.068746 1 Fe gyyyz 118 0.068746 1 Fe gyzzz
Vector 68 Occ=0.000000D+00 E= 6.891463D-01
MO Center= -8.7D-01, -3.1D-13, -5.5D-13, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.243774 1 Fe dyz 34 3.223785 1 Fe dyz
52 -2.086100 1 Fe dyz 109 -1.513436 1 Fe gxxyz
116 -1.495199 1 Fe gyyyz 118 -1.495199 1 Fe gyzzz
46 0.872969 1 Fe dyz 58 0.705184 1 Fe dyz
101 -0.391540 1 Fe gyyyz 103 -0.391540 1 Fe gyzzz
Vector 69 Occ=0.000000D+00 E= 6.891474D-01
MO Center= -8.7D-01, -1.7D-13, -4.1D-13, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.121886 1 Fe dyy 41 -2.121886 1 Fe dzz
33 1.611890 1 Fe dyy 35 -1.611890 1 Fe dzz
51 -1.043048 1 Fe dyy 53 1.043048 1 Fe dzz
108 -0.756718 1 Fe gxxyy 110 0.756718 1 Fe gxxzz
115 -0.747599 1 Fe gyyyy 119 0.747599 1 Fe gzzzz
Vector 70 Occ=0.000000D+00 E= 7.088422D-01
MO Center= -1.0D+00, -1.5D-13, 3.5D-13, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.331738 1 Fe dxy 31 3.303901 1 Fe dxy
49 -2.337084 1 Fe dxy 106 -1.541833 1 Fe gxxxy
111 -1.544324 1 Fe gxyyy 113 -1.544324 1 Fe gxyzz
55 1.062849 1 Fe dxy 43 0.895862 1 Fe dxy
134 -0.767488 2 S py 143 0.609341 2 S py
Vector 71 Occ=0.000000D+00 E= 7.088422D-01
MO Center= -1.0D+00, 5.7D-13, -2.6D-13, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.331738 1 Fe dxz 32 3.303901 1 Fe dxz
50 -2.337084 1 Fe dxz 107 -1.541833 1 Fe gxxxz
112 -1.544324 1 Fe gxyyz 114 -1.544324 1 Fe gxzzz
56 1.062849 1 Fe dxz 44 0.895862 1 Fe dxz
135 -0.767488 2 S pz 144 0.609341 2 S pz
Vector 72 Occ=0.000000D+00 E= 7.788293D-01
MO Center= -3.9D-01, 3.0D-13, 9.7D-12, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.535480 1 Fe fxxz 17 2.081393 1 Fe pz
20 -1.418387 1 Fe pz 153 1.057504 2 S dxz
50 0.908794 1 Fe dxz 144 -0.905250 2 S pz
87 -0.849279 1 Fe fyyz 89 -0.849283 1 Fe fzzz
135 0.665300 2 S pz 56 -0.308317 1 Fe dxz
Vector 73 Occ=0.000000D+00 E= 7.788293D-01
MO Center= -3.9D-01, -1.0D-11, 3.1D-13, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.535480 1 Fe fxxy 16 2.081393 1 Fe py
19 -1.418387 1 Fe py 152 1.057504 2 S dxy
49 0.908794 1 Fe dxy 143 -0.905250 2 S py
86 -0.849283 1 Fe fyyy 88 -0.849279 1 Fe fyzz
134 0.665300 2 S py 55 -0.308317 1 Fe dxy
Vector 74 Occ=0.000000D+00 E= 7.793533D-01
MO Center= -1.2D+00, 1.0D-11, -9.7D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.500268 1 Fe s 15 6.237427 1 Fe px
18 -5.151764 1 Fe px 132 -4.577546 2 S s
36 -2.942159 1 Fe dxx 24 2.469233 1 Fe px
30 -2.422637 1 Fe dxx 133 1.608038 2 S px
51 -1.515559 1 Fe dyy 53 -1.515559 1 Fe dzz
Vector 75 Occ=0.000000D+00 E= 9.101301D-01
MO Center= -7.4D-01, -7.2D-13, -4.7D-13, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.255313 1 Fe s 5 10.320233 1 Fe s
36 -8.805794 1 Fe dxx 48 -8.366121 1 Fe dxx
39 -8.290286 1 Fe dyy 41 -8.290286 1 Fe dzz
51 -7.547591 1 Fe dyy 53 -7.547591 1 Fe dzz
30 -7.429018 1 Fe dxx 33 -7.067713 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.048074D+00
MO Center= -2.5D-01, 8.9D-14, 1.2D-13, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.043214 1 Fe s 7 5.775014 1 Fe s
125 -5.024562 2 S s 39 -4.968811 1 Fe dyy
41 -4.968811 1 Fe dzz 15 4.603170 1 Fe px
33 -4.018681 1 Fe dyy 35 -4.018681 1 Fe dzz
6 -3.548721 1 Fe s 4 3.273548 1 Fe s
Vector 77 Occ=0.000000D+00 E= 1.277263D+00
MO Center= -8.9D-01, 5.1D-14, -2.6D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.719812 1 Fe pz 17 -25.285968 1 Fe pz
87 -5.323476 1 Fe fyyz 89 -5.323478 1 Fe fzzz
82 -5.288915 1 Fe fxxz 14 2.380765 1 Fe pz
23 -1.561641 1 Fe pz 26 -1.360533 1 Fe pz
72 -1.200191 1 Fe fxxz 77 -1.179463 1 Fe fyyz
Vector 78 Occ=0.000000D+00 E= 1.277263D+00
MO Center= -8.9D-01, -8.9D-13, 6.4D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.719812 1 Fe py 16 -25.285968 1 Fe py
86 -5.323478 1 Fe fyyy 88 -5.323476 1 Fe fyzz
81 -5.288915 1 Fe fxxy 13 2.380765 1 Fe py
22 -1.561641 1 Fe py 25 -1.360533 1 Fe py
71 -1.200191 1 Fe fxxy 76 -1.179464 1 Fe fyyy
Vector 79 Occ=0.000000D+00 E= 1.280529D+00
MO Center= 5.0D-01, 1.0D-12, 2.3D-12, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 26.294596 1 Fe px 15 -20.917421 1 Fe px
125 8.565628 2 S s 132 -4.492436 2 S s
80 -3.462109 1 Fe fxxx 83 -3.376338 1 Fe fxyy
85 -3.376338 1 Fe fxzz 154 -2.959179 2 S dyy
156 -2.959179 2 S dzz 151 -2.644125 2 S dxx
Vector 80 Occ=0.000000D+00 E= 1.417228D+00
MO Center= 2.5D-01, -8.0D-13, -9.5D-13, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 25.699056 1 Fe px 15 -16.275194 1 Fe px
132 9.773583 2 S s 125 -9.282722 2 S s
7 -8.539943 1 Fe s 80 -5.686236 1 Fe fxxx
24 -5.482162 1 Fe px 83 -4.492162 1 Fe fxyy
85 -4.492162 1 Fe fxzz 151 3.525506 2 S dxx
Vector 81 Occ=0.000000D+00 E= 1.489107D+00
MO Center= 1.4D+00, -3.5D-13, 2.7D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 1.749234 1 Fe pz 141 1.687569 2 S pz
138 -1.473477 2 S pz 144 -1.411492 2 S pz
19 -1.224804 1 Fe py 140 -1.181626 2 S py
17 -1.136972 1 Fe pz 137 1.031720 2 S py
135 0.986446 2 S pz 143 0.988318 2 S py
Vector 82 Occ=0.000000D+00 E= 1.489107D+00
MO Center= 1.4D+00, 1.2D-12, 7.6D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.749234 1 Fe py 140 1.687569 2 S py
137 -1.473477 2 S py 143 -1.411492 2 S py
20 1.224804 1 Fe pz 141 1.181626 2 S pz
16 -1.136972 1 Fe py 138 -1.031720 2 S pz
134 0.986446 2 S py 144 -0.988318 2 S pz
Vector 83 Occ=0.000000D+00 E= 1.776094D+00
MO Center= 1.2D+00, -2.3D-14, -7.5D-14, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.100067 1 Fe px 15 -7.193617 1 Fe px
139 -3.068399 2 S px 5 -2.268834 1 Fe s
80 -2.059200 1 Fe fxxx 39 2.025786 1 Fe dyy
41 2.025786 1 Fe dzz 136 1.776986 2 S px
33 1.585438 1 Fe dyy 35 1.585438 1 Fe dzz
Vector 84 Occ=0.000000D+00 E= 1.907620D+00
MO Center= 1.4D+00, 9.9D-14, 1.5D-13, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.954384 2 S dyy 150 -0.954384 2 S dzz
154 -0.601453 2 S dyy 156 0.601453 2 S dzz
73 0.178756 1 Fe fxyy 75 -0.178756 1 Fe fxzz
108 -0.132807 1 Fe gxxyy 110 0.132807 1 Fe gxxzz
83 0.095520 1 Fe fxyy 85 -0.095520 1 Fe fxzz
Vector 85 Occ=0.000000D+00 E= 1.907620D+00
MO Center= 1.4D+00, 9.9D-14, 1.5D-13, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.908767 2 S dyz 155 -1.202907 2 S dyz
74 0.357511 1 Fe fxyz 109 -0.265615 1 Fe gxxyz
84 0.191039 1 Fe fxyz 52 0.128070 1 Fe dyz
94 0.033127 1 Fe gxxyz
Vector 86 Occ=0.000000D+00 E= 2.052273D+00
MO Center= 1.4D+00, -2.6D-14, 1.9D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.910672 2 S dxz 17 -1.721827 1 Fe pz
153 -1.546743 2 S dxz 20 1.438761 1 Fe pz
107 0.490168 1 Fe gxxxz 50 -0.478816 1 Fe dxz
82 -0.478558 1 Fe fxxz 144 0.387809 2 S pz
32 -0.341632 1 Fe dxz 38 -0.333620 1 Fe dxz
Vector 87 Occ=0.000000D+00 E= 2.052273D+00
MO Center= 1.4D+00, 1.8D-13, 2.8D-16, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.910672 2 S dxy 16 -1.721827 1 Fe py
152 -1.546743 2 S dxy 19 1.438761 1 Fe py
106 0.490168 1 Fe gxxxy 49 -0.478816 1 Fe dxy
81 -0.478558 1 Fe fxxy 143 0.387809 2 S py
31 -0.341632 1 Fe dxy 37 -0.333620 1 Fe dxy
Vector 88 Occ=0.000000D+00 E= 2.094022D+00
MO Center= -6.4D-01, -2.5D-13, -1.2D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.896742 1 Fe s 7 12.062663 1 Fe s
36 -11.435328 1 Fe dxx 30 -10.537895 1 Fe dxx
39 -10.374434 1 Fe dyy 41 -10.374434 1 Fe dzz
33 -9.537070 1 Fe dyy 35 -9.537070 1 Fe dzz
4 6.019955 1 Fe s 6 -5.938394 1 Fe s
Vector 89 Occ=0.000000D+00 E= 2.245300D+00
MO Center= 7.3D-01, -1.9D-14, -7.8D-15, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.595726 1 Fe s 15 5.758072 1 Fe px
39 -5.503914 1 Fe dyy 41 -5.503914 1 Fe dzz
33 -4.873506 1 Fe dyy 35 -4.873506 1 Fe dzz
7 4.348780 1 Fe s 125 -3.693017 2 S s
18 -3.618509 1 Fe px 4 3.314775 1 Fe s
Vector 90 Occ=0.000000D+00 E= 2.258736D+00
MO Center= -9.4D-01, 2.3D-14, 1.5D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.070765 1 Fe dyz 40 3.743575 1 Fe dyz
116 -3.658805 1 Fe gyyyz 118 -3.658805 1 Fe gyzzz
109 -3.513618 1 Fe gxxyz 52 -1.139350 1 Fe dyz
46 0.809365 1 Fe dyz 94 -0.661511 1 Fe gxxyz
101 -0.641640 1 Fe gyyyz 103 -0.641640 1 Fe gyzzz
Vector 91 Occ=0.000000D+00 E= 2.258738D+00
MO Center= -9.4D-01, 1.9D-14, 1.6D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.535383 1 Fe dyy 35 -2.535383 1 Fe dzz
39 1.871787 1 Fe dyy 41 -1.871787 1 Fe dzz
115 -1.829402 1 Fe gyyyy 119 1.829402 1 Fe gzzzz
108 -1.756810 1 Fe gxxyy 110 1.756810 1 Fe gxxzz
51 -0.569675 1 Fe dyy 53 0.569675 1 Fe dzz
Vector 92 Occ=0.000000D+00 E= 2.302019D+00
MO Center= -9.7D-01, -2.3D-13, -7.2D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.151757 1 Fe dxy 37 3.841657 1 Fe dxy
106 -3.673502 1 Fe gxxxy 111 -3.670067 1 Fe gxyyy
113 -3.670065 1 Fe gxyzz 49 -1.293428 1 Fe dxy
43 0.837891 1 Fe dxy 91 -0.644985 1 Fe gxxxy
96 -0.645734 1 Fe gxyyy 98 -0.645735 1 Fe gxyzz
Vector 93 Occ=0.000000D+00 E= 2.302019D+00
MO Center= -9.7D-01, -1.8D-13, -1.4D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.151757 1 Fe dxz 38 3.841657 1 Fe dxz
107 -3.673502 1 Fe gxxxz 112 -3.670065 1 Fe gxyyz
114 -3.670067 1 Fe gxzzz 50 -1.293428 1 Fe dxz
44 0.837891 1 Fe dxz 92 -0.644985 1 Fe gxxxz
97 -0.645735 1 Fe gxyyz 99 -0.645734 1 Fe gxzzz
Vector 94 Occ=0.000000D+00 E= 2.351417D+00
MO Center= -9.0D-01, 8.4D-15, -1.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.738184 1 Fe fyzz 88 -1.436986 1 Fe fyzz
76 -0.912722 1 Fe fyyy 86 0.478996 1 Fe fyyy
77 0.344577 1 Fe fyyz 87 -0.180832 1 Fe fyyz
68 0.148006 1 Fe fyzz 113 -0.142849 1 Fe gxyzz
79 -0.114858 1 Fe fzzz 89 0.060278 1 Fe fzzz
Vector 95 Occ=0.000000D+00 E= 2.351417D+00
MO Center= -9.0D-01, 4.8D-15, -1.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.738184 1 Fe fyyz 87 -1.436986 1 Fe fyyz
79 -0.912722 1 Fe fzzz 89 0.478996 1 Fe fzzz
78 -0.344577 1 Fe fyzz 88 0.180832 1 Fe fyzz
67 0.148006 1 Fe fyyz 112 -0.142849 1 Fe gxyyz
76 0.114858 1 Fe fyyy 86 -0.060278 1 Fe fyyy
Vector 96 Occ=0.000000D+00 E= 2.395785D+00
MO Center= -8.3D-01, 1.9D-13, 6.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.243593 1 Fe fxyy 75 -2.243593 1 Fe fxzz
83 -1.203128 1 Fe fxyy 85 1.203128 1 Fe fxzz
33 -0.215870 1 Fe dyy 35 0.215870 1 Fe dzz
115 0.171771 1 Fe gyyyy 119 -0.171771 1 Fe gzzzz
39 -0.155196 1 Fe dyy 41 0.155196 1 Fe dzz
Vector 97 Occ=0.000000D+00 E= 2.395785D+00
MO Center= -8.3D-01, 1.9D-13, 7.7D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.487186 1 Fe fxyz 84 -2.406256 1 Fe fxyz
34 -0.431729 1 Fe dyz 116 0.343533 1 Fe gyyyz
118 0.343533 1 Fe gyzzz 40 -0.310383 1 Fe dyz
64 0.238067 1 Fe fxyz 155 0.235164 2 S dyz
109 0.200408 1 Fe gxxyz 149 -0.196159 2 S dyz
Vector 98 Occ=0.000000D+00 E= 2.396583D+00
MO Center= -1.1D+00, -1.4D-13, 1.1D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.153665 1 Fe dxx 36 2.467100 1 Fe dxx
105 -2.250789 1 Fe gxxxx 7 -2.202138 1 Fe s
132 2.013020 2 S s 117 1.807451 1 Fe gyyzz
18 -1.633680 1 Fe px 33 -1.459780 1 Fe dyy
35 -1.459780 1 Fe dzz 39 -1.261148 1 Fe dyy
Vector 99 Occ=0.000000D+00 E= 2.467785D+00
MO Center= -7.5D-01, 1.1D-14, 4.1D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.800877 1 Fe fxxz 20 2.470740 1 Fe pz
17 -2.337393 1 Fe pz 82 -2.035138 1 Fe fxxz
77 -0.786190 1 Fe fyyz 79 -0.786206 1 Fe fzzz
107 0.755397 1 Fe gxxxz 32 -0.663104 1 Fe dxz
153 -0.539700 2 S dxz 38 -0.494738 1 Fe dxz
Vector 100 Occ=0.000000D+00 E= 2.467785D+00
MO Center= -7.5D-01, 1.9D-13, 6.9D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.800877 1 Fe fxxy 19 2.470740 1 Fe py
16 -2.337393 1 Fe py 81 -2.035138 1 Fe fxxy
76 -0.786206 1 Fe fyyy 78 -0.786190 1 Fe fyzz
106 0.755397 1 Fe gxxxy 31 -0.663104 1 Fe dxy
152 -0.539700 2 S dxy 37 -0.494738 1 Fe dxy
Vector 101 Occ=0.000000D+00 E= 2.599629D+00
MO Center= -3.4D-01, 4.4D-14, 3.3D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -6.158357 1 Fe px 15 6.040954 1 Fe px
73 1.716957 1 Fe fxyy 75 1.716957 1 Fe fxzz
7 -1.274930 1 Fe s 30 1.172596 1 Fe dxx
80 1.072070 1 Fe fxxx 132 1.040889 2 S s
105 -1.034108 1 Fe gxxxx 125 -1.006397 2 S s
Vector 102 Occ=0.000000D+00 E= 3.012340D+00
MO Center= -8.9D-01, -4.0D-17, -1.7D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.664862 1 Fe gyyzz 115 -0.778468 1 Fe gyyyy
119 -0.778468 1 Fe gzzzz 102 -0.463767 1 Fe gyyzz
100 0.077167 1 Fe gyyyy 104 0.077167 1 Fe gzzzz
4 -0.045300 1 Fe s
Vector 103 Occ=0.000000D+00 E= 3.012340D+00
MO Center= -8.9D-01, 2.3D-15, -1.7D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.110899 1 Fe gyyyz 118 -3.110899 1 Fe gyzzz
101 -0.309051 1 Fe gyyyz 103 0.309051 1 Fe gyzzz
Vector 104 Occ=0.000000D+00 E= 3.033685D+00
MO Center= -8.8D-01, 9.1D-16, -2.2D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.568660 1 Fe gxyyz 114 -2.189566 1 Fe gxzzz
97 -0.660739 1 Fe gxyyz 113 -0.657026 1 Fe gxyzz
99 0.220247 1 Fe gxzzz 111 0.219010 1 Fe gxyyy
98 0.066090 1 Fe gxyzz 77 0.059143 1 Fe fyyz
Vector 105 Occ=0.000000D+00 E= 3.033685D+00
MO Center= -8.8D-01, 1.6D-15, -2.5D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.568660 1 Fe gxyzz 111 -2.189566 1 Fe gxyyy
98 -0.660739 1 Fe gxyzz 112 0.657026 1 Fe gxyyz
96 0.220247 1 Fe gxyyy 114 -0.219010 1 Fe gxzzz
97 -0.066090 1 Fe gxyyz 78 0.059143 1 Fe fyzz
Vector 106 Occ=0.000000D+00 E= 3.044721D+00
MO Center= -8.7D-01, 2.4D-14, 1.0D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.127183 1 Fe gxxyz 116 -1.105406 1 Fe gyyyz
118 -1.105406 1 Fe gyzzz 94 -0.697313 1 Fe gxxyz
101 0.131546 1 Fe gyyyz 103 0.131546 1 Fe gyzzz
155 -0.110013 2 S dyz 34 -0.093477 1 Fe dyz
149 0.086782 2 S dyz 74 0.073186 1 Fe fxyz
Vector 107 Occ=0.000000D+00 E= 3.044721D+00
MO Center= -8.7D-01, 2.4D-14, 8.8D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.563592 1 Fe gxxyy 110 -3.563592 1 Fe gxxzz
115 -0.552704 1 Fe gyyyy 119 0.552704 1 Fe gzzzz
93 -0.348660 1 Fe gxxyy 95 0.348660 1 Fe gxxzz
100 0.065773 1 Fe gyyyy 104 -0.065773 1 Fe gzzzz
154 -0.055006 2 S dyy 156 0.055006 2 S dzz
Vector 108 Occ=0.000000D+00 E= 3.107870D+00
MO Center= -8.3D-01, 3.1D-15, 4.3D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.647404 1 Fe pz 17 -5.332600 1 Fe pz
107 3.221177 1 Fe gxxxz 112 -2.569276 1 Fe gxyyz
114 -2.569241 1 Fe gxzzz 87 -0.729274 1 Fe fyyz
89 -0.729275 1 Fe fzzz 72 -0.649723 1 Fe fxxz
153 0.497232 2 S dxz 14 0.449775 1 Fe pz
Vector 109 Occ=0.000000D+00 E= 3.107870D+00
MO Center= -8.3D-01, 4.8D-14, 2.9D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 6.647404 1 Fe py 16 -5.332600 1 Fe py
106 3.221177 1 Fe gxxxy 111 -2.569241 1 Fe gxyyy
113 -2.569276 1 Fe gxyzz 86 -0.729275 1 Fe fyyy
88 -0.729274 1 Fe fyzz 71 -0.649723 1 Fe fxxy
152 0.497232 2 S dxy 13 0.449775 1 Fe py
Vector 110 Occ=0.000000D+00 E= 3.137111D+00
MO Center= -5.7D-01, -3.0D-13, 4.6D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 57.472408 1 Fe px 15 -46.686093 1 Fe px
83 -5.443167 1 Fe fxyy 85 -5.443167 1 Fe fxzz
80 -4.516464 1 Fe fxxx 12 3.705678 1 Fe px
70 -3.155913 1 Fe fxxx 73 -2.827909 1 Fe fxyy
75 -2.827909 1 Fe fxzz 124 2.800411 2 S s
Vector 111 Occ=0.000000D+00 E= 3.162883D+00
MO Center= -9.0D-01, -5.7D-16, 8.0D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 71.211629 1 Fe pz 17 -59.314599 1 Fe pz
82 -5.992729 1 Fe fxxz 87 -5.970674 1 Fe fyyz
89 -5.970674 1 Fe fzzz 14 4.024163 1 Fe pz
72 -3.494454 1 Fe fxxz 77 -3.462251 1 Fe fyyz
79 -3.462251 1 Fe fzzz 23 -3.369235 1 Fe pz
Vector 112 Occ=0.000000D+00 E= 3.162883D+00
MO Center= -9.0D-01, 6.5D-13, -8.5D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 71.211629 1 Fe py 16 -59.314599 1 Fe py
81 -5.992729 1 Fe fxxy 86 -5.970674 1 Fe fyyy
88 -5.970674 1 Fe fyzz 13 4.024163 1 Fe py
71 -3.494454 1 Fe fxxy 76 -3.462251 1 Fe fyyy
78 -3.462251 1 Fe fyzz 22 -3.369235 1 Fe py
Vector 113 Occ=0.000000D+00 E= 3.371757D+00
MO Center= -8.2D-01, -4.4D-14, 5.7D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 44.873369 1 Fe px 15 -37.490418 1 Fe px
80 -5.337732 1 Fe fxxx 7 -3.667586 1 Fe s
108 3.523532 1 Fe gxxyy 110 3.523532 1 Fe gxxzz
83 -3.351354 1 Fe fxyy 85 -3.351354 1 Fe fxzz
132 3.126220 2 S s 21 -2.263801 1 Fe px
Vector 114 Occ=0.000000D+00 E= 3.747919D+00
MO Center= 1.2D+00, 1.6D-14, 1.9D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.877414 1 Fe px 15 -9.528875 1 Fe px
125 -8.863898 2 S s 124 -7.081473 2 S s
132 5.403902 2 S s 7 -3.792305 1 Fe s
154 3.618347 2 S dyy 156 3.618347 2 S dzz
151 3.357056 2 S dxx 123 3.014908 2 S s
Vector 115 Occ=0.000000D+00 E= 4.954238D+00
MO Center= -9.1D-01, -5.1D-14, -6.7D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.419576 1 Fe s 36 7.924197 1 Fe dxx
39 7.942711 1 Fe dyy 41 7.942711 1 Fe dzz
30 7.174408 1 Fe dxx 33 7.186623 1 Fe dyy
35 7.186623 1 Fe dzz 48 5.195635 1 Fe dxx
51 5.131895 1 Fe dyy 53 5.131895 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.497012D+00
MO Center= -8.9D-01, 1.2D-15, 9.8D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.405439 1 Fe gyyyz 118 3.405439 1 Fe gyzzz
109 3.374696 1 Fe gxxyz 34 -2.711682 1 Fe dyz
40 -2.052070 1 Fe dyz 46 2.046375 1 Fe dyz
52 0.534527 1 Fe dyz 101 -0.276904 1 Fe gyyyz
103 -0.276904 1 Fe gyzzz 94 -0.214941 1 Fe gxxyz
Vector 117 Occ=0.000000D+00 E= 6.497015D+00
MO Center= -8.9D-01, 2.2D-15, 1.1D-14, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.702720 1 Fe gyyyy 119 -1.702720 1 Fe gzzzz
108 1.687348 1 Fe gxxyy 110 -1.687348 1 Fe gxxzz
33 -1.355842 1 Fe dyy 35 1.355842 1 Fe dzz
39 -1.026035 1 Fe dyy 41 1.026035 1 Fe dzz
45 1.023189 1 Fe dyy 47 -1.023189 1 Fe dzz
Vector 118 Occ=0.000000D+00 E= 6.550375D+00
MO Center= -9.0D-01, -1.7D-14, -1.0D-14, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.895396 1 Fe gxyyy 113 2.895396 1 Fe gxyzz
106 2.855393 1 Fe gxxxy 31 -2.324939 1 Fe dxy
112 1.893248 1 Fe gxyyz 114 1.893248 1 Fe gxzzz
107 1.867091 1 Fe gxxxz 37 -1.781273 1 Fe dxy
43 1.694575 1 Fe dxy 32 -1.520236 1 Fe dxz
Vector 119 Occ=0.000000D+00 E= 6.550375D+00
MO Center= -9.0D-01, 4.0D-15, -4.2D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.895396 1 Fe gxyyz 114 2.895396 1 Fe gxzzz
107 2.855393 1 Fe gxxxz 32 -2.324939 1 Fe dxz
111 -1.893248 1 Fe gxyyy 113 -1.893248 1 Fe gxyzz
106 -1.867091 1 Fe gxxxy 38 -1.781273 1 Fe dxz
44 1.694575 1 Fe dxz 31 1.520236 1 Fe dxy
Vector 120 Occ=0.000000D+00 E= 6.621537D+00
MO Center= -8.7D-01, 2.1D-14, 3.3D-14, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -3.736991 1 Fe px 15 3.695251 1 Fe px
105 -2.228363 1 Fe gxxxx 117 2.074482 1 Fe gyyzz
30 1.825476 1 Fe dxx 36 1.467933 1 Fe dxx
108 -1.406367 1 Fe gxxyy 110 -1.406367 1 Fe gxxzz
33 -1.161140 1 Fe dyy 35 -1.161140 1 Fe dzz
Vector 121 Occ=0.000000D+00 E= 7.059667D+00
MO Center= -8.9D-01, -5.0D-16, -3.1D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.327429 1 Fe pz 14 9.699578 1 Fe pz
72 -8.077348 1 Fe fxxz 77 -8.084434 1 Fe fyyz
79 -8.084435 1 Fe fzzz 23 6.927261 1 Fe pz
82 -4.899090 1 Fe fxxz 87 -4.889481 1 Fe fyyz
89 -4.889480 1 Fe fzzz 17 1.478380 1 Fe pz
Vector 122 Occ=0.000000D+00 E= 7.059667D+00
MO Center= -8.9D-01, 1.7D-14, -8.4D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.327429 1 Fe py 13 9.699578 1 Fe py
71 -8.077348 1 Fe fxxy 76 -8.084435 1 Fe fyyy
78 -8.084434 1 Fe fyzz 22 6.927261 1 Fe py
81 -4.899090 1 Fe fxxy 86 -4.889480 1 Fe fyyy
88 -4.889481 1 Fe fyzz 16 1.478380 1 Fe py
Vector 123 Occ=0.000000D+00 E= 7.153146D+00
MO Center= -9.2D-01, 2.3D-14, 1.5D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.735296 1 Fe px 12 10.110187 1 Fe px
70 -8.273851 1 Fe fxxx 73 -8.285639 1 Fe fxyy
75 -8.285639 1 Fe fxzz 21 6.790141 1 Fe px
80 -5.525474 1 Fe fxxx 83 -5.417017 1 Fe fxyy
85 -5.417017 1 Fe fxzz 132 2.022938 2 S s
Vector 124 Occ=0.000000D+00 E= 8.595858D+00
MO Center= -8.9D-01, -1.8D-15, 1.1D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.563319 1 Fe fyzz 78 -1.324476 1 Fe fyzz
66 -0.854395 1 Fe fyyy 88 0.518359 1 Fe fyzz
76 0.441463 1 Fe fyyy 86 -0.172777 1 Fe fyyy
98 -0.048106 1 Fe gxyzz 67 -0.038464 1 Fe fyyz
Vector 125 Occ=0.000000D+00 E= 8.595858D+00
MO Center= -8.9D-01, -1.8D-15, 8.2D-16, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.563319 1 Fe fyyz 77 -1.324476 1 Fe fyyz
69 -0.854395 1 Fe fzzz 87 0.518359 1 Fe fyyz
79 0.441463 1 Fe fzzz 89 -0.172777 1 Fe fzzz
97 -0.048106 1 Fe gxyyz 68 0.038464 1 Fe fyzz
Vector 126 Occ=0.000000D+00 E= 8.650975D+00
MO Center= -8.9D-01, -2.9D-16, 6.7D-16, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.093736 1 Fe fxyy 65 -2.093736 1 Fe fxzz
73 -1.083013 1 Fe fxyy 75 1.083013 1 Fe fxzz
83 0.430454 1 Fe fxyy 85 -0.430454 1 Fe fxzz
Vector 127 Occ=0.000000D+00 E= 8.650982D+00
MO Center= -8.9D-01, -2.5D-17, 1.1D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.187473 1 Fe fxyz 74 -2.166026 1 Fe fxyz
84 0.860908 1 Fe fxyz 94 -0.045171 1 Fe gxxyz
155 -0.045248 2 S dyz
Vector 128 Occ=0.000000D+00 E= 8.682262D+00
MO Center= -8.9D-01, -4.1D-16, 2.0D-15, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.639216 1 Fe fxxy 71 -1.440879 1 Fe fxxy
66 -0.666718 1 Fe fyyy 68 -0.666545 1 Fe fyzz
81 0.652040 1 Fe fxxy 76 0.337516 1 Fe fyyy
78 0.337427 1 Fe fyzz 62 0.195946 1 Fe fxxz
86 -0.188861 1 Fe fyyy 88 -0.188826 1 Fe fyzz
Vector 129 Occ=0.000000D+00 E= 8.682262D+00
MO Center= -8.9D-01, 3.4D-16, 1.0D-16, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.639216 1 Fe fxxz 72 -1.440879 1 Fe fxxz
67 -0.666545 1 Fe fyyz 69 -0.666718 1 Fe fzzz
82 0.652040 1 Fe fxxz 77 0.337427 1 Fe fyyz
79 0.337516 1 Fe fzzz 61 -0.195946 1 Fe fxxy
87 -0.188826 1 Fe fyyz 89 -0.188861 1 Fe fzzz
Vector 130 Occ=0.000000D+00 E= 8.727134D+00
MO Center= -8.7D-01, 5.3D-16, 2.1D-15, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.278515 1 Fe px 18 -1.870848 1 Fe px
63 -1.627627 1 Fe fxyy 65 -1.627627 1 Fe fxzz
60 1.076371 1 Fe fxxx 73 0.895280 1 Fe fxyy
75 0.895280 1 Fe fxzz 125 -0.753926 2 S s
70 -0.651026 1 Fe fxxx 83 -0.565608 1 Fe fxyy
Vector 131 Occ=0.000000D+00 E= 9.319457D+00
MO Center= -8.9D-01, 1.8D-15, -3.3D-15, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.220858 1 Fe gyyzz 117 -2.383712 1 Fe gyyzz
100 -0.869635 1 Fe gyyyy 104 -0.869635 1 Fe gzzzz
115 0.398321 1 Fe gyyyy 119 0.398321 1 Fe gzzzz
4 0.039380 1 Fe s
Vector 132 Occ=0.000000D+00 E= 9.319460D+00
MO Center= -8.9D-01, 1.8D-15, -3.6D-15, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.480063 1 Fe gyyyz 103 -3.480063 1 Fe gyzzz
116 -1.590177 1 Fe gyyyz 118 1.590177 1 Fe gyzzz
Vector 133 Occ=0.000000D+00 E= 9.361083D+00
MO Center= -8.9D-01, -1.8D-15, -7.3D-15, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.379741 1 Fe gxyzz 113 -3.364880 1 Fe gxyzz
96 -2.462063 1 Fe gxyyy 111 1.122625 1 Fe gxyyy
97 -0.029084 1 Fe gxyyz
Vector 134 Occ=0.000000D+00 E= 9.361083D+00
MO Center= -8.9D-01, -2.2D-15, -6.9D-15, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.379741 1 Fe gxyyz 112 -3.364880 1 Fe gxyyz
99 -2.462063 1 Fe gxzzz 114 1.122625 1 Fe gxzzz
98 0.029084 1 Fe gxyzz
Vector 135 Occ=0.000000D+00 E= 9.372101D+00
MO Center= -8.9D-01, 5.9D-15, 7.2D-15, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.889125 1 Fe gxxyz 109 -3.628139 1 Fe gxxyz
101 -1.318033 1 Fe gyyyz 103 -1.318033 1 Fe gyzzz
116 0.572348 1 Fe gyyyz 118 0.572348 1 Fe gyzzz
34 0.031650 1 Fe dyz 155 0.030102 2 S dyz
Vector 136 Occ=0.000000D+00 E= 9.372150D+00
MO Center= -8.9D-01, 6.1D-15, 7.5D-15, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.944562 1 Fe gxxyy 95 -3.944562 1 Fe gxxzz
108 -1.814066 1 Fe gxxyy 110 1.814066 1 Fe gxxzz
100 -0.659016 1 Fe gyyyy 104 0.659016 1 Fe gzzzz
115 0.286174 1 Fe gyyyy 119 -0.286174 1 Fe gzzzz
Vector 137 Occ=0.000000D+00 E= 9.393972D+00
MO Center= -8.9D-01, -2.3D-15, -3.9D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.946358 1 Fe gxxxz 91 2.250291 1 Fe gxxxy
97 -2.240767 1 Fe gxyyz 99 -2.236290 1 Fe gxzzz
96 -1.707974 1 Fe gxyyy 98 -1.711394 1 Fe gxyzz
107 -1.372971 1 Fe gxxxz 106 -1.048611 1 Fe gxxxy
112 1.038991 1 Fe gxyyz 114 1.036952 1 Fe gxzzz
Vector 138 Occ=0.000000D+00 E= 9.393972D+00
MO Center= -8.9D-01, 8.9D-17, -3.9D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.946358 1 Fe gxxxy 92 -2.250291 1 Fe gxxxz
96 -2.236290 1 Fe gxyyy 98 -2.240767 1 Fe gxyzz
97 1.711394 1 Fe gxyyz 99 1.707974 1 Fe gxzzz
106 -1.372971 1 Fe gxxxy 107 1.048611 1 Fe gxxxz
111 1.036952 1 Fe gxyyy 113 1.038991 1 Fe gxyzz
Vector 139 Occ=0.000000D+00 E= 9.497828D+00
MO Center= -8.9D-01, 1.2D-15, 1.2D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.022908 1 Fe px 93 -3.576445 1 Fe gxxyy
95 -3.576445 1 Fe gxxzz 15 -3.525374 1 Fe px
108 2.028135 1 Fe gxxyy 110 2.028135 1 Fe gxxzz
90 1.136065 1 Fe gxxxx 102 0.950187 1 Fe gyyzz
80 -0.830782 1 Fe fxxx 7 -0.811636 1 Fe s
Vector 140 Occ=0.000000D+00 E= 1.102782D+01
MO Center= -8.9D-01, -1.4D-14, 6.3D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.965243 1 Fe s 3 7.953911 1 Fe s
48 6.939103 1 Fe dxx 51 6.891920 1 Fe dyy
53 6.891920 1 Fe dzz 102 -6.335032 1 Fe gyyzz
93 -6.289152 1 Fe gxxyy 95 -6.289152 1 Fe gxxzz
108 -5.617850 1 Fe gxxyy 110 -5.617850 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.211247D+01
MO Center= 1.4D+00, 2.1D-15, 1.0D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.149009 2 S s 125 4.093828 2 S s
122 -3.185124 2 S s 132 -2.544974 2 S s
145 -2.444446 2 S dxx 148 -2.435909 2 S dyy
150 -2.435909 2 S dzz 154 -1.854732 2 S dyy
156 -1.854732 2 S dzz 7 1.829469 1 Fe s
Vector 142 Occ=0.000000D+00 E= 1.715417D+01
MO Center= 1.5D+00, 1.5D-16, 1.6D-15, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.369465 2 S pz 128 -1.205631 2 S pz
138 -0.948971 2 S pz 141 0.595828 2 S pz
144 -0.412964 2 S pz 135 0.286521 2 S pz
44 -0.239246 1 Fe dxz 97 -0.198668 1 Fe gxyyz
99 -0.198668 1 Fe gxzzz 32 0.164203 1 Fe dxz
Vector 143 Occ=0.000000D+00 E= 1.715417D+01
MO Center= 1.5D+00, -4.5D-16, 1.9D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.369465 2 S py 127 -1.205631 2 S py
137 -0.948971 2 S py 140 0.595828 2 S py
143 -0.412964 2 S py 134 0.286521 2 S py
43 -0.239246 1 Fe dxy 96 -0.198668 1 Fe gxyyy
98 -0.198668 1 Fe gxyzz 31 0.164203 1 Fe dxy
Vector 144 Occ=0.000000D+00 E= 1.740779D+01
MO Center= 1.4D+00, 7.3D-17, -6.6D-16, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.557558 1 Fe s 129 -1.402056 2 S px
6 1.390188 1 Fe s 126 1.211686 2 S px
136 1.109286 2 S px 139 -1.040190 2 S px
30 -0.923179 1 Fe dxx 15 -0.841700 1 Fe px
4 -0.774571 1 Fe s 33 -0.703616 1 Fe dyy
Vector 145 Occ=0.000000D+00 E= 1.824861D+01
MO Center= -9.0D-01, 2.1D-15, -3.5D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.161312 1 Fe pz 14 9.116000 1 Fe pz
72 -4.324125 1 Fe fxxz 77 -4.327474 1 Fe fyyz
79 -4.327474 1 Fe fzzz 17 -4.167556 1 Fe pz
62 -3.227538 1 Fe fxxz 67 -3.222930 1 Fe fyyz
69 -3.222930 1 Fe fzzz 23 2.470313 1 Fe pz
Vector 146 Occ=0.000000D+00 E= 1.824861D+01
MO Center= -9.0D-01, 3.4D-14, 6.6D-15, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.161312 1 Fe py 13 9.116000 1 Fe py
71 -4.324125 1 Fe fxxy 76 -4.327474 1 Fe fyyy
78 -4.327474 1 Fe fyzz 16 -4.167556 1 Fe py
61 -3.227538 1 Fe fxxy 66 -3.222930 1 Fe fyyy
68 -3.222930 1 Fe fyzz 22 2.470313 1 Fe py
Vector 147 Occ=0.000000D+00 E= 1.833595D+01
MO Center= -9.0D-01, 3.9D-15, 6.5D-15, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.053668 1 Fe px 12 9.439972 1 Fe px
70 -4.498560 1 Fe fxxx 73 -4.494004 1 Fe fxyy
75 -4.494004 1 Fe fxzz 15 -4.358737 1 Fe px
60 -3.260555 1 Fe fxxx 63 -3.262506 1 Fe fxyy
65 -3.262506 1 Fe fxzz 80 -2.712108 1 Fe fxxx
Vector 148 Occ=0.000000D+00 E= 1.872641D+01
MO Center= -8.9D-01, -2.9D-15, -4.3D-15, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.004826 1 Fe dyz 46 -14.870265 1 Fe dyz
94 -12.011414 1 Fe gxxyz 101 -12.008363 1 Fe gyyyz
103 -12.008363 1 Fe gyzzz 109 -9.594709 1 Fe gxxyz
116 -9.596207 1 Fe gyyyz 118 -9.596207 1 Fe gyzzz
40 -2.276930 1 Fe dyz 52 -0.667531 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.872641D+01
MO Center= -8.9D-01, 8.9D-17, 9.8D-15, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.002413 1 Fe dyy 35 -9.002413 1 Fe dzz
45 -7.435133 1 Fe dyy 47 7.435133 1 Fe dzz
93 -6.005707 1 Fe gxxyy 95 6.005707 1 Fe gxxzz
100 -6.004181 1 Fe gyyyy 104 6.004181 1 Fe gzzzz
108 -4.797354 1 Fe gxxyy 110 4.797354 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.882594D+01
MO Center= -8.9D-01, 1.2D-15, 1.8D-15, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 17.952681 1 Fe dxy 43 -14.730021 1 Fe dxy
91 -11.930678 1 Fe gxxxy 96 -11.902571 1 Fe gxyyy
98 -11.902571 1 Fe gxyzz 106 -9.553084 1 Fe gxxxy
111 -9.595618 1 Fe gxyyy 113 -9.595618 1 Fe gxyzz
32 -2.531770 1 Fe dxz 37 -2.159072 1 Fe dxy
Vector 151 Occ=0.000000D+00 E= 1.882594D+01
MO Center= -8.9D-01, 1.8D-15, 1.6D-15, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 17.952681 1 Fe dxz 44 -14.730021 1 Fe dxz
92 -11.930678 1 Fe gxxxz 97 -11.902571 1 Fe gxyyz
99 -11.902571 1 Fe gxzzz 107 -9.553084 1 Fe gxxxz
112 -9.595618 1 Fe gxyyz 114 -9.595618 1 Fe gxzzz
31 2.531770 1 Fe dxy 38 -2.159072 1 Fe dxz
Vector 152 Occ=0.000000D+00 E= 1.907091D+01
MO Center= -9.1D-01, -3.8D-14, 1.3D-14, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 34.736101 1 Fe s 33 -26.566162 1 Fe dyy
35 -26.566162 1 Fe dzz 5 25.907770 1 Fe s
30 -20.805023 1 Fe dxx 6 17.008353 1 Fe s
45 12.063934 1 Fe dyy 47 12.063934 1 Fe dzz
7 11.944999 1 Fe s 4 -9.293255 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.918150D+01
MO Center= -8.5D-01, 9.5D-16, 2.2D-15, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 19.339759 1 Fe dxx 3 -12.904330 1 Fe s
42 -12.121615 1 Fe dxx 5 -8.899078 1 Fe s
90 -7.837881 1 Fe gxxxx 105 -6.866042 1 Fe gxxxx
6 -6.801157 1 Fe s 108 -5.697389 1 Fe gxxyy
110 -5.697389 1 Fe gxxzz 93 -5.621455 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.124531D+01
MO Center= -9.0D-01, -2.1D-15, 1.2D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.186189 1 Fe s 30 -44.135531 1 Fe dxx
33 -44.053880 1 Fe dyy 35 -44.053880 1 Fe dzz
5 36.267604 1 Fe s 2 29.181560 1 Fe s
4 -24.320647 1 Fe s 6 20.242380 1 Fe s
7 16.299870 1 Fe s 48 12.051208 1 Fe dxx
Vector 155 Occ=0.000000D+00 E= 1.945635D+02
MO Center= 1.5D+00, 2.2D-18, 3.4D-19, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.949680 2 S s 122 -1.738052 2 S s
120 -1.553664 2 S s 124 1.176031 2 S s
125 0.951603 2 S s 123 0.852446 2 S s
132 -0.605333 2 S s 145 -0.590906 2 S dxx
148 -0.589912 2 S dyy 150 -0.589912 2 S dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566409D+02
MO Center= -8.9D-01, -6.8D-19, -8.9D-19, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987057 1 Fe s 2 -0.166868 1 Fe s
3 0.030402 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926767D+01
MO Center= 1.5D+00, 1.4D-17, 1.1D-17, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654065 2 S s 120 0.411133 2 S s
Vector 3 Occ=1.000000D+00 E=-3.034596D+01
MO Center= -8.9D-01, -7.6D-16, -6.7D-16, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.978842 1 Fe s 1 0.179017 1 Fe s
5 0.055303 1 Fe s 4 -0.050798 1 Fe s
3 0.026372 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.618266D+01
MO Center= -8.9D-01, 2.3D-16, -9.5D-17, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.942628 1 Fe py 11 -0.332719 1 Fe pz
16 -0.025778 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.618266D+01
MO Center= -8.9D-01, 1.7D-16, 5.4D-16, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.942628 1 Fe pz 10 0.332719 1 Fe py
17 -0.025778 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.617353D+01
MO Center= -8.9D-01, 2.9D-16, 2.3D-16, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.999580 1 Fe px 15 -0.026221 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.245394D+00
MO Center= 1.4D+00, 1.2D-14, 8.5D-15, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588438 2 S s 122 0.523771 2 S s
121 -0.321408 2 S s 120 -0.119637 2 S s
124 0.029462 2 S s
Vector 8 Occ=1.000000D+00 E=-6.178278D+00
MO Center= 1.5D+00, -6.4D-15, -6.1D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.709261 2 S px 126 0.377386 2 S px
136 0.056964 2 S px
Vector 9 Occ=1.000000D+00 E=-6.175029D+00
MO Center= 1.5D+00, -4.8D-15, 1.1D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.690642 2 S py 127 0.366668 2 S py
131 -0.163637 2 S pz 128 -0.086877 2 S pz
137 0.054899 2 S py
Vector 10 Occ=1.000000D+00 E=-6.175029D+00
MO Center= 1.5D+00, -9.3D-16, -3.9D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.690642 2 S pz 128 0.366668 2 S pz
130 0.163637 2 S py 127 0.086877 2 S py
138 0.054899 2 S pz
Vector 11 Occ=1.000000D+00 E=-3.672199D+00
MO Center= -9.0D-01, -9.2D-15, 1.5D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.830595 1 Fe s 4 -0.237529 1 Fe s
6 -0.082742 1 Fe s 33 0.073157 1 Fe dyy
35 0.073157 1 Fe dzz 30 0.064181 1 Fe dxx
5 0.056400 1 Fe s 2 -0.049350 1 Fe s
48 0.038387 1 Fe dxx 51 0.037629 1 Fe dyy
Vector 12 Occ=1.000000D+00 E=-2.423514D+00
MO Center= -9.0D-01, 2.7D-17, -2.6D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.010388 1 Fe pz 20 0.191805 1 Fe pz
17 -0.172649 1 Fe pz
Vector 13 Occ=1.000000D+00 E=-2.423514D+00
MO Center= -9.0D-01, -1.1D-14, -4.9D-16, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.010388 1 Fe py 19 0.191805 1 Fe py
16 -0.172649 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.419217D+00
MO Center= -8.9D-01, 1.5D-14, 2.5D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.012897 1 Fe px 18 0.220076 1 Fe px
15 -0.191449 1 Fe px
Vector 15 Occ=1.000000D+00 E=-8.614792D-01
MO Center= 1.3D+00, -1.3D-13, -1.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.689078 2 S s 123 -0.354446 2 S s
125 0.288552 2 S s 122 -0.222008 2 S s
121 0.102390 2 S s 151 0.079121 2 S dxx
30 0.078505 1 Fe dxx 18 0.054517 1 Fe px
154 0.044735 2 S dyy 156 0.044735 2 S dzz
Vector 16 Occ=1.000000D+00 E=-5.205571D-01
MO Center= 1.1D+00, 1.9D-13, 2.5D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.497985 2 S px 30 -0.269484 1 Fe dxx
136 0.255118 2 S px 142 0.182444 2 S px
129 -0.176352 2 S px 125 0.168229 2 S s
124 0.142400 2 S s 4 -0.117586 1 Fe s
3 0.101285 1 Fe s 5 -0.093470 1 Fe s
Vector 17 Occ=1.000000D+00 E=-4.767108D-01
MO Center= -3.1D-01, 1.5D-13, -5.2D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.390065 1 Fe dxz 31 -0.418976 1 Fe dxy
141 0.261234 2 S pz 50 0.170031 1 Fe dxz
38 0.126027 1 Fe dxz 138 0.122176 2 S pz
144 0.112144 2 S pz 17 0.101365 1 Fe pz
131 -0.087467 2 S pz 140 -0.078738 2 S py
Vector 18 Occ=1.000000D+00 E=-4.767108D-01
MO Center= -3.1D-01, -9.8D-15, -3.6D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.390065 1 Fe dxy 32 0.418976 1 Fe dxz
140 0.261234 2 S py 49 0.170031 1 Fe dxy
37 0.126027 1 Fe dxy 137 0.122176 2 S py
143 0.112144 2 S py 16 0.101365 1 Fe py
130 -0.087467 2 S py 141 0.078738 2 S pz
Vector 19 Occ=0.000000D+00 E=-3.558577D-01
MO Center= 7.3D-01, -7.6D-13, -2.2D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.868631 1 Fe dxy 140 -0.497204 2 S py
143 -0.316795 2 S py 137 -0.234267 2 S py
130 0.163855 2 S py 16 -0.143047 1 Fe py
32 -0.124209 1 Fe dxz 127 0.086190 2 S py
134 0.076549 2 S py 141 0.071098 2 S pz
Vector 20 Occ=0.000000D+00 E=-3.558577D-01
MO Center= 7.3D-01, -3.7D-13, -9.6D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.868631 1 Fe dxz 141 -0.497204 2 S pz
144 -0.316795 2 S pz 138 -0.234267 2 S pz
131 0.163855 2 S pz 17 -0.143047 1 Fe pz
31 0.124209 1 Fe dxy 128 0.086190 2 S pz
135 0.076549 2 S pz 140 -0.071098 2 S py
Vector 21 Occ=0.000000D+00 E=-3.082197D-01
MO Center= -1.1D+00, 3.2D-13, -1.3D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.353457 1 Fe dxx 4 -0.306835 1 Fe s
5 -0.257862 1 Fe s 7 -0.245634 1 Fe s
33 -0.195821 1 Fe dyy 35 -0.195821 1 Fe dzz
6 0.188284 1 Fe s 18 0.180646 1 Fe px
139 -0.168727 2 S px 3 0.130890 1 Fe s
Vector 22 Occ=0.000000D+00 E=-3.033525D-01
MO Center= -8.9D-01, -3.2D-14, -3.6D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.833781 1 Fe dyy 35 -0.833781 1 Fe dzz
51 0.131153 1 Fe dyy 53 -0.131153 1 Fe dzz
39 0.073722 1 Fe dyy 41 -0.073722 1 Fe dzz
45 0.032753 1 Fe dyy 47 -0.032753 1 Fe dzz
Vector 23 Occ=0.000000D+00 E=-3.033181D-01
MO Center= -8.9D-01, -3.5D-14, -3.4D-14, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.667524 1 Fe dyz 52 0.262344 1 Fe dyz
40 0.147504 1 Fe dyz 46 0.065536 1 Fe dyz
109 0.026630 1 Fe gxxyz
Vector 24 Occ=0.000000D+00 E=-2.668990D-01
MO Center= -1.1D+00, 2.4D-13, 4.7D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.840358 1 Fe dxx 15 -0.428789 1 Fe px
33 -0.387337 1 Fe dyy 35 -0.387337 1 Fe dzz
7 0.228646 1 Fe s 18 0.208636 1 Fe px
132 -0.209069 2 S s 142 0.188079 2 S px
48 0.185086 1 Fe dxx 139 0.170060 2 S px
Vector 25 Occ=0.000000D+00 E=-1.790401D-01
MO Center= -9.1D-01, 1.4D-12, 1.7D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.088948 1 Fe pz 26 0.504759 1 Fe pz
20 -0.451997 1 Fe pz 16 0.221497 1 Fe py
141 -0.195823 2 S pz 144 -0.183776 2 S pz
25 0.102670 1 Fe py 153 -0.093133 2 S dxz
19 -0.091938 1 Fe py 138 -0.086265 2 S pz
Vector 26 Occ=0.000000D+00 E=-1.790401D-01
MO Center= -9.1D-01, 2.4D-12, 2.2D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.088948 1 Fe py 25 0.504759 1 Fe py
19 -0.451997 1 Fe py 17 -0.221497 1 Fe pz
140 -0.195823 2 S py 143 -0.183776 2 S py
26 -0.102670 1 Fe pz 152 -0.093133 2 S dxy
20 0.091938 1 Fe pz 137 -0.086265 2 S py
Vector 27 Occ=0.000000D+00 E=-1.200002D-01
MO Center= 3.0D-01, 1.1D-11, 1.0D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.931271 1 Fe px 7 0.878735 1 Fe s
132 -0.622152 2 S s 15 0.603045 1 Fe px
125 -0.423700 2 S s 8 0.374550 1 Fe s
18 -0.313245 1 Fe px 27 0.304913 1 Fe px
30 0.264009 1 Fe dxx 124 -0.261723 2 S s
Vector 28 Occ=0.000000D+00 E=-9.607997D-02
MO Center= -2.2D+00, 8.7D-12, 9.4D-12, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.315440 1 Fe s 132 0.840319 2 S s
7 -0.760068 1 Fe s 24 -0.502987 1 Fe px
15 -0.368868 1 Fe px 4 -0.365076 1 Fe s
5 -0.350442 1 Fe s 133 -0.313530 2 S px
18 0.251631 1 Fe px 142 -0.239172 2 S px
Vector 29 Occ=0.000000D+00 E=-6.948437D-02
MO Center= -2.6D-01, -6.5D-11, 7.0D-13, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.986065 1 Fe py 16 -0.633416 1 Fe py
29 -0.450208 1 Fe pz 25 -0.377956 1 Fe py
19 0.338009 1 Fe py 134 0.299047 2 S py
17 0.289199 1 Fe pz 26 0.172563 1 Fe pz
20 -0.154325 1 Fe pz 135 -0.136536 2 S pz
Vector 30 Occ=0.000000D+00 E=-6.948437D-02
MO Center= -2.6D-01, 1.7D-11, -6.3D-11, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.986065 1 Fe pz 17 -0.633416 1 Fe pz
28 0.450208 1 Fe py 26 -0.377956 1 Fe pz
20 0.338009 1 Fe pz 135 0.299047 2 S pz
16 -0.289199 1 Fe py 25 -0.172563 1 Fe py
19 0.154325 1 Fe py 134 0.136536 2 S py
Vector 31 Occ=0.000000D+00 E=-6.119625D-02
MO Center= -8.6D-01, 3.2D-11, 4.1D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.793084 1 Fe dyy 59 -0.793084 1 Fe dzz
33 -0.158466 1 Fe dyy 35 0.158466 1 Fe dzz
51 0.096280 1 Fe dyy 53 -0.096280 1 Fe dzz
154 0.054047 2 S dyy 156 -0.054047 2 S dzz
Vector 32 Occ=0.000000D+00 E=-6.119382D-02
MO Center= -8.6D-01, -2.9D-11, -2.7D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.586208 1 Fe dyz 34 -0.316968 1 Fe dyz
52 0.192497 1 Fe dyz 155 0.108093 2 S dyz
84 0.027393 1 Fe fxyz
Vector 33 Occ=0.000000D+00 E=-5.737643D-02
MO Center= 1.1D+00, 1.1D-10, 1.2D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 3.384633 1 Fe s 132 -3.303912 2 S s
24 1.382726 1 Fe px 133 1.374468 2 S px
54 0.908113 1 Fe dxx 57 -0.867444 1 Fe dyy
59 -0.867444 1 Fe dzz 15 -0.738351 1 Fe px
27 0.727683 1 Fe px 8 0.511726 1 Fe s
Vector 34 Occ=0.000000D+00 E=-5.019815D-02
MO Center= -1.5D+00, -3.8D-11, 3.5D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.895826 1 Fe dxy 143 -0.367842 2 S py
25 0.321463 1 Fe py 49 0.213334 1 Fe dxy
28 -0.186394 1 Fe py 56 -0.178812 1 Fe dxz
31 -0.175768 1 Fe dxy 140 -0.170565 2 S py
16 0.148956 1 Fe py 137 -0.084056 2 S py
Vector 35 Occ=0.000000D+00 E=-5.019815D-02
MO Center= -1.5D+00, -3.9D-12, -3.9D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.895826 1 Fe dxz 144 -0.367842 2 S pz
26 0.321463 1 Fe pz 50 0.213334 1 Fe dxz
29 -0.186394 1 Fe pz 55 0.178812 1 Fe dxy
32 -0.175768 1 Fe dxz 141 -0.170565 2 S pz
17 0.148956 1 Fe pz 138 -0.084056 2 S pz
Vector 36 Occ=0.000000D+00 E=-4.342249D-02
MO Center= -1.9D+00, -9.1D-13, -1.1D-11, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.392082 1 Fe s 132 -4.454850 2 S s
24 3.081477 1 Fe px 133 2.355716 2 S px
27 -1.252935 1 Fe px 8 1.195190 1 Fe s
57 -1.188994 1 Fe dyy 59 -1.188994 1 Fe dzz
15 0.972659 1 Fe px 18 -0.602035 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.219671D-02
MO Center= -6.7D-02, -8.1D-11, -9.2D-11, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.391736 1 Fe s 132 2.897173 2 S s
7 -2.785546 1 Fe s 54 -2.642252 1 Fe dxx
24 -2.392886 1 Fe px 57 -1.066461 1 Fe dyy
59 -1.066461 1 Fe dzz 15 0.865581 1 Fe px
133 -0.863757 2 S px 27 0.450936 1 Fe px
Vector 38 Occ=0.000000D+00 E=-9.811892D-03
MO Center= 1.0D+00, -1.2D-11, 1.2D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -2.138825 2 S pz 134 2.043660 2 S py
56 1.489118 1 Fe dxz 55 -1.422861 1 Fe dxy
29 0.752830 1 Fe pz 28 -0.719334 1 Fe py
144 0.520207 2 S pz 143 -0.497061 2 S py
26 0.477629 1 Fe pz 25 -0.456378 1 Fe py
Vector 39 Occ=0.000000D+00 E=-9.811892D-03
MO Center= 1.0D+00, 2.3D-10, 2.2D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.138825 2 S py 135 2.043660 2 S pz
55 -1.489118 1 Fe dxy 56 -1.422861 1 Fe dxz
28 -0.752830 1 Fe py 29 -0.719334 1 Fe pz
143 -0.520207 2 S py 144 -0.497061 2 S pz
25 -0.477629 1 Fe py 26 -0.456378 1 Fe pz
Vector 40 Occ=0.000000D+00 E=-4.033441D-03
MO Center= -1.7D-01, -1.8D-10, -1.9D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.011651 1 Fe s 133 -2.241096 2 S px
57 -1.442692 1 Fe dyy 59 -1.442692 1 Fe dzz
125 -1.071873 2 S s 7 -1.054617 1 Fe s
24 1.041373 1 Fe px 15 -0.742853 1 Fe px
142 0.609430 2 S px 51 -0.389422 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 2.510489D-02
MO Center= -6.9D-01, 1.1D-11, 1.2D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.718217 2 S s 7 -9.358960 1 Fe s
24 -5.450907 1 Fe px 15 -3.265513 1 Fe px
54 -3.077736 1 Fe dxx 18 1.711809 1 Fe px
133 -1.681006 2 S px 142 -1.624680 2 S px
27 -1.501170 1 Fe px 4 -0.974680 1 Fe s
Vector 42 Occ=0.000000D+00 E= 3.953512D-02
MO Center= -4.5D-01, -3.5D-13, -6.8D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.039230 1 Fe pz 26 -3.085965 1 Fe pz
20 -1.570776 1 Fe pz 135 1.274654 2 S pz
56 -0.991676 1 Fe dxz 29 0.977277 1 Fe pz
14 0.611423 1 Fe pz 16 -0.553416 1 Fe py
87 -0.530709 1 Fe fyyz 89 -0.530713 1 Fe fzzz
Vector 43 Occ=0.000000D+00 E= 3.953512D-02
MO Center= -4.5D-01, -1.2D-11, -1.3D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.039230 1 Fe py 25 -3.085965 1 Fe py
19 -1.570776 1 Fe py 134 1.274654 2 S py
55 -0.991676 1 Fe dxy 28 0.977277 1 Fe py
13 0.611423 1 Fe py 17 0.553416 1 Fe pz
86 -0.530713 1 Fe fyyy 88 -0.530709 1 Fe fyzz
Vector 44 Occ=0.000000D+00 E= 7.908280D-02
MO Center= 5.6D-01, 1.6D-11, 1.8D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 24.154033 1 Fe s 132 -17.987843 2 S s
24 10.183380 1 Fe px 133 6.506906 2 S px
57 -4.041239 1 Fe dyy 59 -4.041239 1 Fe dzz
15 -3.679342 1 Fe px 125 2.284179 2 S s
5 -2.209590 1 Fe s 8 2.217333 1 Fe s
Vector 45 Occ=0.000000D+00 E= 9.979725D-02
MO Center= -9.8D-01, -1.6D-12, 1.4D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.819565 1 Fe dxy 56 1.719394 1 Fe dxz
49 1.668340 1 Fe dxy 50 -1.576495 1 Fe dxz
134 1.325851 2 S py 135 -1.252861 2 S pz
31 -0.629401 1 Fe dxy 32 0.594752 1 Fe dxz
143 -0.559275 2 S py 144 0.528486 2 S pz
Vector 46 Occ=0.000000D+00 E= 9.979725D-02
MO Center= -9.8D-01, 3.3D-11, 3.5D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.819565 1 Fe dxz 55 1.719394 1 Fe dxy
50 -1.668340 1 Fe dxz 49 -1.576495 1 Fe dxy
135 -1.325851 2 S pz 134 -1.252861 2 S py
32 0.629401 1 Fe dxz 31 0.594752 1 Fe dxy
144 0.559275 2 S pz 143 0.528486 2 S py
Vector 47 Occ=0.000000D+00 E= 1.013384D-01
MO Center= -1.2D+00, -8.4D-12, -1.1D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.434757 2 S s 24 -9.352420 1 Fe px
54 -5.511001 1 Fe dxx 7 -5.116546 1 Fe s
8 4.526585 1 Fe s 133 -4.360020 2 S px
15 3.771610 1 Fe px 57 -2.330806 1 Fe dyy
59 -2.330806 1 Fe dzz 48 -1.691679 1 Fe dxx
Vector 48 Occ=0.000000D+00 E= 1.098692D-01
MO Center= -7.6D-01, 1.1D-12, 1.1D-12, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.147985 1 Fe dyy 53 -1.147985 1 Fe dzz
57 -0.761958 1 Fe dyy 59 0.761958 1 Fe dzz
33 -0.511308 1 Fe dyy 35 0.511308 1 Fe dzz
39 -0.213519 1 Fe dyy 41 0.213519 1 Fe dzz
154 0.133410 2 S dyy 156 -0.133410 2 S dzz
Vector 49 Occ=0.000000D+00 E= 1.098793D-01
MO Center= -7.6D-01, 5.5D-13, 5.1D-13, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.295981 1 Fe dyz 58 -1.523877 1 Fe dyz
34 -1.022711 1 Fe dyz 40 -0.427097 1 Fe dyz
155 0.266854 2 S dyz 109 0.209340 1 Fe gxxyz
116 0.195438 1 Fe gyyyz 118 0.195438 1 Fe gyzzz
84 0.102355 1 Fe fxyz 46 -0.092912 1 Fe dyz
Vector 50 Occ=0.000000D+00 E= 1.618582D-01
MO Center= 2.0D-01, -1.5D-11, -1.6D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.034901 1 Fe s 132 -10.308746 2 S s
24 6.347686 1 Fe px 15 5.359203 1 Fe px
142 4.079135 2 S px 18 -3.854884 1 Fe px
125 -3.384471 2 S s 57 -2.424694 1 Fe dyy
59 -2.424694 1 Fe dzz 8 1.949102 1 Fe s
Vector 51 Occ=0.000000D+00 E= 2.164062D-01
MO Center= 1.6D+00, -9.3D-12, 4.7D-12, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.625527 2 S py 134 2.427417 2 S py
144 1.375362 2 S pz 135 -1.271583 2 S pz
140 0.818224 2 S py 55 -0.486173 1 Fe dxy
152 -0.455205 2 S dxy 141 -0.428620 2 S pz
28 -0.423617 1 Fe py 16 0.368096 1 Fe py
Vector 52 Occ=0.000000D+00 E= 2.164062D-01
MO Center= 1.6D+00, -2.0D-11, -3.7D-11, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.625527 2 S pz 135 2.427417 2 S pz
143 -1.375362 2 S py 134 1.271583 2 S py
141 0.818224 2 S pz 56 -0.486173 1 Fe dxz
153 -0.455205 2 S dxz 140 0.428620 2 S py
29 -0.423617 1 Fe pz 17 0.368096 1 Fe pz
Vector 53 Occ=0.000000D+00 E= 2.350264D-01
MO Center= 1.8D-01, 6.9D-12, 7.4D-12, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.275851 2 S s 7 -4.388510 1 Fe s
15 -3.833962 1 Fe px 133 -3.346568 2 S px
24 -2.164631 1 Fe px 18 2.105353 1 Fe px
48 -2.028661 1 Fe dxx 142 1.227418 2 S px
8 1.084867 1 Fe s 125 -1.067277 2 S s
Vector 54 Occ=0.000000D+00 E= 2.516650D-01
MO Center= 1.1D+00, 3.9D-13, 4.2D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.744093 2 S dyy 156 -0.744093 2 S dzz
51 -0.319493 1 Fe dyy 53 0.319493 1 Fe dzz
83 0.317556 1 Fe fxyy 85 -0.317556 1 Fe fxzz
148 0.156577 2 S dyy 150 -0.156577 2 S dzz
33 0.112068 1 Fe dyy 35 -0.112068 1 Fe dzz
Vector 55 Occ=0.000000D+00 E= 2.516663D-01
MO Center= 1.1D+00, 4.5D-13, 4.9D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.488181 2 S dyz 52 -0.639049 1 Fe dyz
84 0.635093 1 Fe fxyz 149 0.313153 2 S dyz
34 0.224187 1 Fe dyz 58 0.154371 1 Fe dyz
40 0.083620 1 Fe dyz 74 -0.063926 1 Fe fxyz
116 -0.046777 1 Fe gyyyz 118 -0.046777 1 Fe gyzzz
Vector 56 Occ=0.000000D+00 E= 3.047436D-01
MO Center= 1.1D+00, -8.8D-12, -9.5D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.185475 2 S s 15 -6.025910 1 Fe px
125 -3.943059 2 S s 24 -3.259676 1 Fe px
18 2.807339 1 Fe px 142 -2.763772 2 S px
54 -2.601148 1 Fe dxx 48 -1.930127 1 Fe dxx
7 -1.414949 1 Fe s 51 -1.421754 1 Fe dyy
Vector 57 Occ=0.000000D+00 E= 3.288498D-01
MO Center= 6.2D-01, 1.4D-12, -4.2D-12, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.841437 2 S pz 50 1.716889 1 Fe dxz
17 1.700966 1 Fe pz 135 1.645433 2 S pz
153 1.210142 2 S dxz 56 -1.088896 1 Fe dxz
20 -1.045938 1 Fe pz 82 -0.603661 1 Fe fxxz
143 0.595140 2 S py 49 -0.554887 1 Fe dxy
Vector 58 Occ=0.000000D+00 E= 3.288498D-01
MO Center= 6.2D-01, -7.4D-12, -2.3D-12, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -1.841437 2 S py 49 1.716889 1 Fe dxy
16 1.700966 1 Fe py 134 1.645433 2 S py
152 1.210142 2 S dxy 55 -1.088896 1 Fe dxy
19 -1.045938 1 Fe py 81 -0.603661 1 Fe fxxy
144 -0.595140 2 S pz 50 0.554887 1 Fe dxz
Vector 59 Occ=0.000000D+00 E= 3.787582D-01
MO Center= -7.0D-01, 2.7D-12, 1.1D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 24.616586 1 Fe s 48 -6.850642 1 Fe dxx
51 -6.303699 1 Fe dyy 53 -6.303699 1 Fe dzz
57 -5.365265 1 Fe dyy 59 -5.365265 1 Fe dzz
132 -4.841431 2 S s 54 -4.629486 1 Fe dxx
8 3.658186 1 Fe s 125 3.567491 2 S s
Vector 60 Occ=0.000000D+00 E= 4.146938D-01
MO Center= -8.2D-01, -1.3D-13, 8.9D-13, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.512743 1 Fe pz 82 -2.820881 1 Fe fxxz
87 -2.606242 1 Fe fyyz 89 -2.606182 1 Fe fzzz
26 -2.268247 1 Fe pz 20 -2.089111 1 Fe pz
14 1.859513 1 Fe pz 72 -0.653575 1 Fe fxxz
77 -0.656832 1 Fe fyyz 79 -0.656836 1 Fe fzzz
Vector 61 Occ=0.000000D+00 E= 4.146938D-01
MO Center= -8.2D-01, -1.3D-12, -2.3D-14, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.512743 1 Fe py 81 -2.820881 1 Fe fxxy
86 -2.606182 1 Fe fyyy 88 -2.606242 1 Fe fyzz
25 -2.268247 1 Fe py 19 -2.089111 1 Fe py
13 1.859513 1 Fe py 71 -0.653575 1 Fe fxxy
76 -0.656836 1 Fe fyyy 78 -0.656832 1 Fe fyzz
Vector 62 Occ=0.000000D+00 E= 4.711905D-01
MO Center= 2.0D-01, 2.2D-12, 2.5D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 16.482332 1 Fe px 132 13.917766 2 S s
125 -11.110064 2 S s 18 -9.510560 1 Fe px
24 -7.833353 1 Fe px 7 -6.890419 1 Fe s
133 -4.909292 2 S px 54 -3.043786 1 Fe dxx
142 2.894161 2 S px 124 2.857100 2 S s
Vector 63 Occ=0.000000D+00 E= 5.409551D-01
MO Center= 2.9D-01, -2.9D-13, -3.8D-13, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.486761 1 Fe s 132 -4.617389 2 S s
24 3.654784 1 Fe px 125 -3.423692 2 S s
18 -2.044775 1 Fe px 142 1.976751 2 S px
80 1.766507 1 Fe fxxx 83 1.697632 1 Fe fxyy
85 1.697632 1 Fe fxzz 51 -1.459302 1 Fe dyy
Vector 64 Occ=0.000000D+00 E= 6.323654D-01
MO Center= -7.7D-01, -2.5D-13, -2.5D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.985000 1 Fe fxyy 85 -1.985000 1 Fe fxzz
154 -0.207796 2 S dyy 156 0.207796 2 S dzz
73 -0.119494 1 Fe fxyy 75 0.119494 1 Fe fxzz
148 -0.068355 2 S dyy 150 0.068355 2 S dzz
63 0.041324 1 Fe fxyy 65 -0.041324 1 Fe fxzz
Vector 65 Occ=0.000000D+00 E= 6.323687D-01
MO Center= -7.7D-01, -2.5D-13, -2.6D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.969999 1 Fe fxyz 155 -0.415588 2 S dyz
74 -0.238980 1 Fe fxyz 149 -0.136710 2 S dyz
64 0.082651 1 Fe fxyz 40 0.062721 1 Fe dyz
109 -0.060815 1 Fe gxxyz 34 0.052001 1 Fe dyz
52 0.038105 1 Fe dyz 116 -0.029025 1 Fe gyyyz
Vector 66 Occ=0.000000D+00 E= 6.370492D-01
MO Center= -8.9D-01, 9.7D-14, 2.6D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.178416 1 Fe fyyz 88 -1.128275 1 Fe fyzz
89 -0.726310 1 Fe fzzz 86 0.376180 1 Fe fyyy
77 -0.142732 1 Fe fyyz 78 0.073926 1 Fe fyzz
79 0.047512 1 Fe fzzz 67 0.044584 1 Fe fyyz
Vector 67 Occ=0.000000D+00 E= 6.370492D-01
MO Center= -8.9D-01, 1.0D-13, 2.6D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.178416 1 Fe fyzz 87 1.128275 1 Fe fyyz
86 -0.726310 1 Fe fyyy 89 -0.376180 1 Fe fzzz
78 -0.142732 1 Fe fyzz 77 -0.073926 1 Fe fyyz
76 0.047512 1 Fe fyyy 68 0.044584 1 Fe fyzz
Vector 68 Occ=0.000000D+00 E= 7.389571D-01
MO Center= -9.7D-01, 6.3D-15, -6.7D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.366404 1 Fe dxz 32 3.293818 1 Fe dxz
50 -2.249120 1 Fe dxz 112 -1.600770 1 Fe gxyyz
114 -1.600775 1 Fe gxzzz 107 -1.582142 1 Fe gxxxz
56 1.014246 1 Fe dxz 44 0.904036 1 Fe dxz
135 -0.715131 2 S pz 37 -0.563751 1 Fe dxy
Vector 69 Occ=0.000000D+00 E= 7.389571D-01
MO Center= -9.7D-01, -9.7D-13, -2.3D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.366404 1 Fe dxy 31 3.293818 1 Fe dxy
49 -2.249120 1 Fe dxy 111 -1.600775 1 Fe gxyyy
113 -1.600770 1 Fe gxyzz 106 -1.582142 1 Fe gxxxy
55 1.014246 1 Fe dxy 43 0.904036 1 Fe dxy
134 -0.715131 2 S py 38 0.563751 1 Fe dxz
Vector 70 Occ=0.000000D+00 E= 7.515562D-01
MO Center= -9.0D-01, 2.3D-13, 1.7D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.337224 1 Fe dyz 34 3.234176 1 Fe dyz
52 -2.017652 1 Fe dyz 116 -1.604179 1 Fe gyyyz
118 -1.604179 1 Fe gyzzz 109 -1.563973 1 Fe gxxyz
46 0.892382 1 Fe dyz 58 0.667981 1 Fe dyz
94 -0.421686 1 Fe gxxyz 101 -0.411389 1 Fe gyyyz
Vector 71 Occ=0.000000D+00 E= 7.515603D-01
MO Center= -9.0D-01, 3.4D-13, 3.0D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.168596 1 Fe dyy 41 -2.168596 1 Fe dzz
33 1.617088 1 Fe dyy 35 -1.617088 1 Fe dzz
51 -1.008834 1 Fe dyy 53 1.008834 1 Fe dzz
115 -0.802074 1 Fe gyyyy 119 0.802074 1 Fe gzzzz
108 -0.781963 1 Fe gxxyy 110 0.781963 1 Fe gxxzz
Vector 72 Occ=0.000000D+00 E= 8.051046D-01
MO Center= -4.0D-01, 1.4D-13, -9.6D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.423604 1 Fe fxxz 17 1.891265 1 Fe pz
153 1.071770 2 S dxz 20 -1.022466 1 Fe pz
50 0.979802 1 Fe dxz 87 -0.973096 1 Fe fyyz
89 -0.973128 1 Fe fzzz 144 -0.913542 2 S pz
135 0.683852 2 S pz 56 -0.342831 1 Fe dxz
Vector 73 Occ=0.000000D+00 E= 8.051046D-01
MO Center= -4.0D-01, -1.0D-13, 7.8D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.423604 1 Fe fxxy 16 1.891265 1 Fe py
152 1.071770 2 S dxy 19 -1.022466 1 Fe py
49 0.979802 1 Fe dxy 86 -0.973128 1 Fe fyyy
88 -0.973096 1 Fe fyzz 143 -0.913542 2 S py
134 0.683852 2 S py 55 -0.342831 1 Fe dxy
Vector 74 Occ=0.000000D+00 E= 8.256059D-01
MO Center= -1.2D+00, 1.4D-14, -1.6D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.819917 1 Fe px 7 6.313851 1 Fe s
18 -5.638344 1 Fe px 132 -4.497853 2 S s
36 -2.929276 1 Fe dxx 24 2.436555 1 Fe px
30 -2.370134 1 Fe dxx 83 -1.508257 1 Fe fxyy
85 -1.508257 1 Fe fxzz 133 1.496915 2 S px
Vector 75 Occ=0.000000D+00 E= 9.340273D-01
MO Center= -7.2D-01, -5.2D-14, 2.9D-13, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.088758 1 Fe s 5 10.533314 1 Fe s
36 -8.971845 1 Fe dxx 39 -8.410531 1 Fe dyy
41 -8.410531 1 Fe dzz 48 -8.279062 1 Fe dxx
30 -7.551468 1 Fe dxx 51 -7.503586 1 Fe dyy
53 -7.503586 1 Fe dzz 33 -7.187762 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.081287D+00
MO Center= -2.5D-01, 4.2D-13, 4.9D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 6.090808 1 Fe s 7 5.480116 1 Fe s
39 -5.057384 1 Fe dyy 41 -5.057384 1 Fe dzz
125 -4.914277 2 S s 33 -4.093076 1 Fe dyy
35 -4.093076 1 Fe dzz 15 3.637540 1 Fe px
6 -3.564043 1 Fe s 4 3.261154 1 Fe s
Vector 77 Occ=0.000000D+00 E= 1.309153D+00
MO Center= 5.3D-01, -1.1D-12, -9.7D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 26.645392 1 Fe px 15 -21.331193 1 Fe px
125 8.582229 2 S s 132 -4.602410 2 S s
80 -3.432624 1 Fe fxxx 83 -3.323475 1 Fe fxyy
85 -3.323475 1 Fe fxzz 154 -2.965055 2 S dyy
156 -2.965055 2 S dzz 151 -2.673401 2 S dxx
Vector 78 Occ=0.000000D+00 E= 1.321725D+00
MO Center= -8.9D-01, -1.8D-14, 1.5D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 36.013444 1 Fe pz 17 -26.521179 1 Fe pz
82 -5.371091 1 Fe fxxz 87 -5.334717 1 Fe fyyz
89 -5.334682 1 Fe fzzz 14 2.378514 1 Fe pz
23 -1.630523 1 Fe pz 26 -1.331411 1 Fe pz
77 -1.216460 1 Fe fyyz 79 -1.216448 1 Fe fzzz
Vector 79 Occ=0.000000D+00 E= 1.321725D+00
MO Center= -8.9D-01, 4.4D-13, 3.2D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 36.013444 1 Fe py 16 -26.521179 1 Fe py
81 -5.371091 1 Fe fxxy 86 -5.334682 1 Fe fyyy
88 -5.334717 1 Fe fyzz 13 2.378514 1 Fe py
22 -1.630523 1 Fe py 25 -1.331411 1 Fe py
76 -1.216448 1 Fe fyyy 78 -1.216460 1 Fe fyzz
Vector 80 Occ=0.000000D+00 E= 1.442599D+00
MO Center= 2.6D-01, -4.5D-13, -5.3D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 26.471125 1 Fe px 15 -17.030080 1 Fe px
132 9.550136 2 S s 125 -9.049400 2 S s
7 -8.301616 1 Fe s 80 -5.698273 1 Fe fxxx
24 -5.371154 1 Fe px 83 -4.523134 1 Fe fxyy
85 -4.523134 1 Fe fxzz 151 3.470729 2 S dxx
Vector 81 Occ=0.000000D+00 E= 1.537494D+00
MO Center= 1.4D+00, 9.5D-14, -1.6D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.244560 1 Fe py 140 1.960687 2 S py
137 -1.725426 2 S py 143 -1.619721 2 S py
16 -1.488127 1 Fe py 134 1.129658 2 S py
81 -0.809689 1 Fe fxxy 20 -0.670500 1 Fe pz
141 -0.585700 2 S pz 138 0.515423 2 S pz
Vector 82 Occ=0.000000D+00 E= 1.537494D+00
MO Center= 1.4D+00, 3.5D-14, 2.9D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.244560 1 Fe pz 141 1.960687 2 S pz
138 -1.725426 2 S pz 144 -1.619721 2 S pz
17 -1.488127 1 Fe pz 135 1.129658 2 S pz
82 -0.809689 1 Fe fxxz 19 0.670500 1 Fe py
140 0.585700 2 S py 137 -0.515423 2 S py
Vector 83 Occ=0.000000D+00 E= 1.799607D+00
MO Center= 1.1D+00, 1.2D-13, 9.7D-14, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.611780 1 Fe px 15 -7.539730 1 Fe px
139 -3.107271 2 S px 5 -2.412760 1 Fe s
80 -2.207140 1 Fe fxxx 39 2.192850 1 Fe dyy
41 2.192850 1 Fe dzz 136 1.764183 2 S px
33 1.730301 1 Fe dyy 35 1.730301 1 Fe dzz
Vector 84 Occ=0.000000D+00 E= 1.955700D+00
MO Center= 1.4D+00, 1.5D-13, 1.8D-13, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.911179 2 S dyz 155 -1.197971 2 S dyz
74 0.333811 1 Fe fxyz 109 -0.261464 1 Fe gxxyz
84 0.203821 1 Fe fxyz 52 0.127247 1 Fe dyz
94 0.035067 1 Fe gxxyz
Vector 85 Occ=0.000000D+00 E= 1.955700D+00
MO Center= 1.4D+00, 1.5D-13, 1.8D-13, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.955590 2 S dyy 150 -0.955590 2 S dzz
154 -0.598985 2 S dyy 156 0.598985 2 S dzz
73 0.166903 1 Fe fxyy 75 -0.166903 1 Fe fxzz
108 -0.130734 1 Fe gxxyy 110 0.130734 1 Fe gxxzz
83 0.101912 1 Fe fxyy 85 -0.101912 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.076908D+00
MO Center= 1.4D+00, -6.6D-15, -1.7D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -1.918798 2 S dxz 17 1.797671 1 Fe pz
153 1.559094 2 S dxz 20 -1.534232 1 Fe pz
82 0.528770 1 Fe fxxz 50 0.483616 1 Fe dxz
107 -0.480079 1 Fe gxxxz 144 -0.387757 2 S pz
32 0.336902 1 Fe dxz 38 0.332974 1 Fe dxz
Vector 87 Occ=0.000000D+00 E= 2.076908D+00
MO Center= 1.4D+00, -4.1D-14, -1.1D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -1.918798 2 S dxy 16 1.797671 1 Fe py
152 1.559094 2 S dxy 19 -1.534232 1 Fe py
81 0.528770 1 Fe fxxy 49 0.483616 1 Fe dxy
106 -0.480079 1 Fe gxxxy 143 -0.387757 2 S py
31 0.336902 1 Fe dxy 37 0.332974 1 Fe dxy
Vector 88 Occ=0.000000D+00 E= 2.133989D+00
MO Center= -5.7D-01, 5.2D-14, 2.1D-13, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 12.388750 1 Fe s 7 11.701824 1 Fe s
36 -11.281360 1 Fe dxx 30 -10.461218 1 Fe dxx
39 -9.971756 1 Fe dyy 41 -9.971756 1 Fe dzz
33 -9.181602 1 Fe dyy 35 -9.181602 1 Fe dzz
4 5.784481 1 Fe s 6 -5.749778 1 Fe s
Vector 89 Occ=0.000000D+00 E= 2.273384D+00
MO Center= 7.3D-01, 3.9D-14, 6.8D-14, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 7.098183 1 Fe s 39 -5.852144 1 Fe dyy
41 -5.852144 1 Fe dzz 15 5.317288 1 Fe px
33 -5.186205 1 Fe dyy 35 -5.186205 1 Fe dzz
7 4.896250 1 Fe s 125 -3.768335 2 S s
4 3.551257 1 Fe s 6 -3.392773 1 Fe s
Vector 90 Occ=0.000000D+00 E= 2.354122D+00
MO Center= -9.4D-01, 6.3D-14, 9.5D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.144079 1 Fe dxy 37 3.795325 1 Fe dxy
106 -3.734343 1 Fe gxxxy 111 -3.634374 1 Fe gxyyy
113 -3.634376 1 Fe gxyzz 49 -1.254242 1 Fe dxy
43 0.817917 1 Fe dxy 19 -0.698149 1 Fe py
96 -0.638281 1 Fe gxyyy 98 -0.638264 1 Fe gxyzz
Vector 91 Occ=0.000000D+00 E= 2.354122D+00
MO Center= -9.4D-01, 4.1D-14, 1.8D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.144079 1 Fe dxz 38 3.795325 1 Fe dxz
107 -3.734343 1 Fe gxxxz 112 -3.634376 1 Fe gxyyz
114 -3.634374 1 Fe gxzzz 50 -1.254242 1 Fe dxz
44 0.817917 1 Fe dxz 20 -0.698149 1 Fe pz
97 -0.638264 1 Fe gxyyz 99 -0.638281 1 Fe gxzzz
Vector 92 Occ=0.000000D+00 E= 2.357135D+00
MO Center= -9.3D-01, -9.4D-14, 1.0D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.518741 1 Fe dyy 35 -2.518741 1 Fe dzz
108 -1.842345 1 Fe gxxyy 110 1.842345 1 Fe gxxzz
39 1.822078 1 Fe dyy 41 -1.822078 1 Fe dzz
115 -1.810924 1 Fe gyyyy 119 1.810924 1 Fe gzzzz
51 -0.551561 1 Fe dyy 53 0.551561 1 Fe dzz
Vector 93 Occ=0.000000D+00 E= 2.357160D+00
MO Center= -9.3D-01, -9.4D-14, 5.9D-15, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.037436 1 Fe dyz 109 -3.684719 1 Fe gxxyz
40 3.644116 1 Fe dyz 116 -3.621809 1 Fe gyyyz
118 -3.621809 1 Fe gyzzz 52 -1.103098 1 Fe dyz
46 0.768581 1 Fe dyz 101 -0.626406 1 Fe gyyyz
103 -0.626406 1 Fe gyzzz 94 -0.622373 1 Fe gxxyz
Vector 94 Occ=0.000000D+00 E= 2.461378D+00
MO Center= -8.4D-01, -8.2D-14, -1.5D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.505613 1 Fe fxyz 84 -2.376479 1 Fe fxyz
34 -0.330124 1 Fe dyz 116 0.257635 1 Fe gyyyz
118 0.257635 1 Fe gyzzz 40 -0.232078 1 Fe dyz
155 0.227447 2 S dyz 64 0.218644 1 Fe fxyz
109 0.203441 1 Fe gxxyz 149 -0.186635 2 S dyz
Vector 95 Occ=0.000000D+00 E= 2.461385D+00
MO Center= -8.4D-01, -8.4D-14, -1.5D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.252809 1 Fe fxyy 75 -2.252809 1 Fe fxzz
83 -1.188236 1 Fe fxyy 85 1.188236 1 Fe fxzz
33 -0.165103 1 Fe dyy 35 0.165103 1 Fe dzz
115 0.128846 1 Fe gyyyy 119 -0.128846 1 Fe gzzzz
39 -0.116071 1 Fe dyy 41 0.116071 1 Fe dzz
Vector 96 Occ=0.000000D+00 E= 2.474015D+00
MO Center= -9.0D-01, 1.4D-13, 9.0D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.678725 1 Fe fyzz 88 -1.364837 1 Fe fyzz
76 -0.892945 1 Fe fyyy 77 0.693757 1 Fe fyyz
86 0.455067 1 Fe fyyy 87 -0.353476 1 Fe fyyz
79 -0.231262 1 Fe fzzz 68 0.127185 1 Fe fyzz
113 -0.124468 1 Fe gxyzz 89 0.117857 1 Fe fzzz
Vector 97 Occ=0.000000D+00 E= 2.474015D+00
MO Center= -9.0D-01, 1.5D-13, 9.3D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.678725 1 Fe fyyz 87 -1.364837 1 Fe fyyz
79 -0.892945 1 Fe fzzz 78 -0.693757 1 Fe fyzz
89 0.455067 1 Fe fzzz 88 0.353476 1 Fe fyzz
76 0.231262 1 Fe fyyy 67 0.127185 1 Fe fyyz
112 -0.124468 1 Fe gxyyz 86 -0.117857 1 Fe fyyy
Vector 98 Occ=0.000000D+00 E= 2.488102D+00
MO Center= -1.1D+00, -1.2D-14, -1.1D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 2.873347 1 Fe dxx 105 -2.296768 1 Fe gxxxx
36 2.103459 1 Fe dxx 132 2.049389 2 S s
117 1.922433 1 Fe gyyzz 33 -1.860887 1 Fe dyy
35 -1.860887 1 Fe dzz 7 -1.829096 1 Fe s
39 -1.670488 1 Fe dyy 41 -1.670488 1 Fe dzz
Vector 99 Occ=0.000000D+00 E= 2.544654D+00
MO Center= -7.9D-01, 1.6D-14, 1.0D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.453312 1 Fe fxxz 71 1.612694 1 Fe fxxy
82 -1.502634 1 Fe fxxz 81 -0.987762 1 Fe fxxy
77 -0.585307 1 Fe fyyz 79 -0.585036 1 Fe fzzz
107 0.500760 1 Fe gxxxz 87 0.463990 1 Fe fyyz
89 0.463852 1 Fe fzzz 153 -0.418635 2 S dxz
Vector 100 Occ=0.000000D+00 E= 2.544654D+00
MO Center= -7.9D-01, 2.3D-14, 2.5D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.453312 1 Fe fxxy 72 -1.612694 1 Fe fxxz
81 -1.502634 1 Fe fxxy 82 0.987762 1 Fe fxxz
76 -0.585036 1 Fe fyyy 78 -0.585307 1 Fe fyzz
106 0.500760 1 Fe gxxxy 86 0.463852 1 Fe fyyy
88 0.463990 1 Fe fyzz 152 -0.418635 2 S dxy
Vector 101 Occ=0.000000D+00 E= 2.676425D+00
MO Center= -4.2D-01, 3.6D-14, 2.8D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 6.241606 1 Fe px 18 -6.262773 1 Fe px
73 1.761843 1 Fe fxyy 75 1.761843 1 Fe fxzz
125 -1.124363 2 S s 80 1.056803 1 Fe fxxx
7 -1.037501 1 Fe s 30 0.981170 1 Fe dxx
105 -0.979397 1 Fe gxxxx 70 -0.942040 1 Fe fxxx
Vector 102 Occ=0.000000D+00 E= 3.080499D+00
MO Center= -8.8D-01, -3.5D-14, -5.0D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.515704 1 Fe gxyyz 114 -2.171809 1 Fe gxzzz
113 1.123167 1 Fe gxyzz 97 -0.675896 1 Fe gxyyz
111 -0.374373 1 Fe gxyyy 99 0.225299 1 Fe gxzzz
98 -0.116510 1 Fe gxyzz 77 0.052737 1 Fe fyyz
96 0.038837 1 Fe gxyyy
Vector 103 Occ=0.000000D+00 E= 3.080499D+00
MO Center= -8.8D-01, -3.6D-14, -5.2D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.515704 1 Fe gxyzz 111 -2.171809 1 Fe gxyyy
112 -1.123167 1 Fe gxyyz 98 -0.675896 1 Fe gxyzz
114 0.374373 1 Fe gxzzz 96 0.225299 1 Fe gxyyy
97 0.116510 1 Fe gxyyz 78 0.052737 1 Fe fyzz
99 -0.038837 1 Fe gxzzz
Vector 104 Occ=0.000000D+00 E= 3.085940D+00
MO Center= -8.8D-01, 2.3D-14, 3.9D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.526818 1 Fe gxxyy 110 -3.526818 1 Fe gxxzz
115 -0.597188 1 Fe gyyyy 119 0.597188 1 Fe gzzzz
93 -0.368740 1 Fe gxxyy 95 0.368740 1 Fe gxxzz
100 0.060437 1 Fe gyyyy 104 -0.060437 1 Fe gzzzz
154 -0.056242 2 S dyy 156 0.056242 2 S dzz
Vector 105 Occ=0.000000D+00 E= 3.085943D+00
MO Center= -8.8D-01, 2.3D-14, 4.2D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.053631 1 Fe gxxyz 116 -1.194405 1 Fe gyyyz
118 -1.194405 1 Fe gyzzz 94 -0.737533 1 Fe gxxyz
101 0.120875 1 Fe gyyyz 103 0.120875 1 Fe gyzzz
155 -0.112484 2 S dyz 149 0.088279 2 S dyz
74 0.035242 1 Fe fxyz
Vector 106 Occ=0.000000D+00 E= 3.099984D+00
MO Center= -8.9D-01, 2.9D-14, 1.4D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.117734 1 Fe gyyyz 118 -3.117734 1 Fe gyzzz
101 -0.324070 1 Fe gyyyz 103 0.324070 1 Fe gyzzz
Vector 107 Occ=0.000000D+00 E= 3.099987D+00
MO Center= -8.9D-01, 3.0D-14, 1.4D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.675103 1 Fe gyyzz 115 -0.780182 1 Fe gyyyy
119 -0.780182 1 Fe gzzzz 102 -0.486297 1 Fe gyyzz
100 0.080922 1 Fe gyyyy 104 0.080922 1 Fe gzzzz
4 -0.045500 1 Fe s
Vector 108 Occ=0.000000D+00 E= 3.158005D+00
MO Center= -8.3D-01, 4.1D-15, -1.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.503920 1 Fe pz 17 -6.043410 1 Fe pz
107 3.180841 1 Fe gxxxz 112 -2.607605 1 Fe gxyyz
114 -2.607881 1 Fe gxzzz 87 -0.802525 1 Fe fyyz
89 -0.802512 1 Fe fzzz 72 -0.727159 1 Fe fxxz
14 0.506214 1 Fe pz 153 0.497320 2 S dxz
Vector 109 Occ=0.000000D+00 E= 3.158005D+00
MO Center= -8.3D-01, 2.5D-15, 1.3D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 7.503920 1 Fe py 16 -6.043410 1 Fe py
106 3.180841 1 Fe gxxxy 111 -2.607881 1 Fe gxyyy
113 -2.607605 1 Fe gxyzz 86 -0.802512 1 Fe fyyy
88 -0.802525 1 Fe fyzz 71 -0.727159 1 Fe fxxy
13 0.506214 1 Fe py 152 0.497320 2 S dxy
Vector 110 Occ=0.000000D+00 E= 3.180309D+00
MO Center= -5.8D-01, 1.3D-13, 1.1D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 58.055074 1 Fe px 15 -47.131719 1 Fe px
83 -5.497610 1 Fe fxyy 85 -5.497610 1 Fe fxzz
80 -4.604051 1 Fe fxxx 12 3.795193 1 Fe px
70 -3.243019 1 Fe fxxx 73 -2.895788 1 Fe fxyy
75 -2.895788 1 Fe fxzz 124 2.821938 2 S s
Vector 111 Occ=0.000000D+00 E= 3.228221D+00
MO Center= -9.0D-01, -2.5D-15, -3.2D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 70.623156 1 Fe pz 17 -58.771988 1 Fe pz
82 -6.004818 1 Fe fxxz 87 -5.914644 1 Fe fyyz
89 -5.914607 1 Fe fzzz 14 4.076740 1 Fe pz
77 -3.533269 1 Fe fyyz 79 -3.533312 1 Fe fzzz
72 -3.471745 1 Fe fxxz 23 -3.276000 1 Fe pz
Vector 112 Occ=0.000000D+00 E= 3.228221D+00
MO Center= -9.0D-01, -1.3D-13, -2.6D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 70.623156 1 Fe py 16 -58.771988 1 Fe py
81 -6.004818 1 Fe fxxy 86 -5.914607 1 Fe fyyy
88 -5.914644 1 Fe fyzz 13 4.076740 1 Fe py
76 -3.533312 1 Fe fyyy 78 -3.533269 1 Fe fyzz
71 -3.471745 1 Fe fxxy 22 -3.276000 1 Fe py
Vector 113 Occ=0.000000D+00 E= 3.426502D+00
MO Center= -8.0D-01, 7.8D-14, 4.9D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 43.532643 1 Fe px 15 -36.352071 1 Fe px
80 -5.241229 1 Fe fxxx 7 -3.729583 1 Fe s
108 3.529840 1 Fe gxxyy 110 3.529840 1 Fe gxxzz
83 -3.233224 1 Fe fxyy 85 -3.233224 1 Fe fxzz
132 3.163205 2 S s 39 2.308412 1 Fe dyy
Vector 114 Occ=0.000000D+00 E= 3.780067D+00
MO Center= 1.2D+00, 1.3D-14, 1.2D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.645324 1 Fe px 15 -9.328401 1 Fe px
125 -8.777815 2 S s 124 -7.050984 2 S s
132 5.340457 2 S s 7 -3.715024 1 Fe s
154 3.583964 2 S dyy 156 3.583964 2 S dzz
151 3.318103 2 S dxx 123 2.999131 2 S s
Vector 115 Occ=0.000000D+00 E= 5.021910D+00
MO Center= -9.1D-01, -1.3D-14, 2.1D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.464026 1 Fe s 36 7.877419 1 Fe dxx
39 7.854829 1 Fe dyy 41 7.854829 1 Fe dzz
30 7.120740 1 Fe dxx 33 7.097732 1 Fe dyy
35 7.097732 1 Fe dzz 48 5.194073 1 Fe dxx
51 5.132073 1 Fe dyy 53 5.132073 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.628739D+00
MO Center= -9.0D-01, -2.1D-14, -2.5D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.367358 1 Fe gxyyy 113 3.367362 1 Fe gxyzz
106 3.324795 1 Fe gxxxy 31 -2.700494 1 Fe dxy
37 -2.061113 1 Fe dxy 43 1.996846 1 Fe dxy
112 -0.716138 1 Fe gxyyz 114 -0.716138 1 Fe gxzzz
107 -0.707086 1 Fe gxxxz 19 0.581392 1 Fe py
Vector 117 Occ=0.000000D+00 E= 6.628739D+00
MO Center= -9.0D-01, -1.1D-14, -1.6D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.367362 1 Fe gxyyz 114 3.367358 1 Fe gxzzz
107 3.324795 1 Fe gxxxz 32 -2.700494 1 Fe dxz
38 -2.061113 1 Fe dxz 44 1.996846 1 Fe dxz
111 0.716138 1 Fe gxyyy 113 0.716138 1 Fe gxyzz
106 0.707086 1 Fe gxxxy 20 0.581392 1 Fe pz
Vector 118 Occ=0.000000D+00 E= 6.630246D+00
MO Center= -8.9D-01, 1.1D-14, 3.2D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.691568 1 Fe gxxyy 110 -1.691568 1 Fe gxxzz
115 1.688957 1 Fe gyyyy 119 -1.688957 1 Fe gzzzz
33 -1.342785 1 Fe dyy 35 1.342785 1 Fe dzz
45 1.036894 1 Fe dyy 47 -1.036894 1 Fe dzz
39 -1.009275 1 Fe dyy 41 1.009275 1 Fe dzz
Vector 119 Occ=0.000000D+00 E= 6.630274D+00
MO Center= -8.9D-01, 1.2D-14, 3.2D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.383127 1 Fe gxxyz 116 3.377905 1 Fe gyyyz
118 3.377905 1 Fe gyzzz 34 -2.685551 1 Fe dyz
46 2.073776 1 Fe dyz 40 -2.018555 1 Fe dyz
52 0.526346 1 Fe dyz 94 -0.270103 1 Fe gxxyz
101 -0.255136 1 Fe gyyyz 103 -0.255136 1 Fe gyzzz
Vector 120 Occ=0.000000D+00 E= 6.752971D+00
MO Center= -8.7D-01, -4.1D-15, -5.4D-15, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.629706 1 Fe px 18 -3.559003 1 Fe px
105 -2.183187 1 Fe gxxxx 117 2.108219 1 Fe gyyzz
30 1.735337 1 Fe dxx 36 1.373978 1 Fe dxx
108 -1.343389 1 Fe gxxyy 110 -1.343389 1 Fe gxxzz
33 -1.212757 1 Fe dyy 35 -1.212757 1 Fe dzz
Vector 121 Occ=0.000000D+00 E= 7.155997D+00
MO Center= -8.9D-01, 1.5D-15, -2.5D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.739924 1 Fe pz 14 9.642254 1 Fe pz
72 -8.024492 1 Fe fxxz 77 -8.027138 1 Fe fyyz
79 -8.027126 1 Fe fzzz 23 6.928212 1 Fe pz
82 -4.837145 1 Fe fxxz 87 -4.830307 1 Fe fyyz
89 -4.830308 1 Fe fzzz 17 1.933639 1 Fe pz
Vector 122 Occ=0.000000D+00 E= 7.155997D+00
MO Center= -8.9D-01, -3.9D-15, -1.8D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.739924 1 Fe py 13 9.642254 1 Fe py
71 -8.024492 1 Fe fxxy 76 -8.027126 1 Fe fyyy
78 -8.027138 1 Fe fyzz 22 6.928212 1 Fe py
81 -4.837145 1 Fe fxxy 86 -4.830308 1 Fe fyyy
88 -4.830307 1 Fe fyzz 16 1.933639 1 Fe py
Vector 123 Occ=0.000000D+00 E= 7.222704D+00
MO Center= -9.3D-01, 3.1D-14, 1.6D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.320063 1 Fe px 12 10.098296 1 Fe px
70 -8.257002 1 Fe fxxx 73 -8.266872 1 Fe fxyy
75 -8.266872 1 Fe fxzz 21 6.814460 1 Fe px
80 -5.495634 1 Fe fxxx 83 -5.386853 1 Fe fxyy
85 -5.386853 1 Fe fxzz 132 1.999888 2 S s
Vector 124 Occ=0.000000D+00 E= 8.769900D+00
MO Center= -8.9D-01, -2.9D-15, 2.2D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.188562 1 Fe fxyz 74 -2.143559 1 Fe fxyz
84 0.850400 1 Fe fxyz 94 -0.066817 1 Fe gxxyz
155 -0.044928 2 S dyz 109 0.027137 1 Fe gxxyz
Vector 125 Occ=0.000000D+00 E= 8.770024D+00
MO Center= -8.9D-01, -3.0D-15, 1.5D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094282 1 Fe fxyy 65 -2.094282 1 Fe fxzz
73 -1.071769 1 Fe fxyy 75 1.071769 1 Fe fxzz
83 0.425195 1 Fe fxyy 85 -0.425195 1 Fe fxzz
93 -0.033363 1 Fe gxxyy 95 0.033363 1 Fe gxxzz
Vector 126 Occ=0.000000D+00 E= 8.784711D+00
MO Center= -9.0D-01, -4.1D-15, -4.8D-16, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.560633 1 Fe fyzz 78 -1.302388 1 Fe fyzz
66 -0.855015 1 Fe fyyy 88 0.508104 1 Fe fyzz
76 0.434972 1 Fe fyyy 86 -0.169719 1 Fe fyyy
67 0.119746 1 Fe fyyz 98 -0.075584 1 Fe gxyzz
77 -0.060905 1 Fe fyyz 69 -0.039984 1 Fe fzzz
Vector 127 Occ=0.000000D+00 E= 8.784711D+00
MO Center= -9.0D-01, -3.1D-15, -1.7D-15, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.560633 1 Fe fyyz 77 -1.302388 1 Fe fyyz
69 -0.855015 1 Fe fzzz 87 0.508104 1 Fe fyyz
79 0.434972 1 Fe fzzz 89 -0.169719 1 Fe fzzz
68 -0.119746 1 Fe fyzz 97 -0.075584 1 Fe gxyyz
78 0.060905 1 Fe fyzz 66 0.039984 1 Fe fyyy
Vector 128 Occ=0.000000D+00 E= 8.829159D+00
MO Center= -8.9D-01, -4.3D-15, -5.2D-16, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.635384 1 Fe fxxy 71 -1.399729 1 Fe fxxy
68 -0.665377 1 Fe fyzz 66 -0.659732 1 Fe fyyy
81 0.653531 1 Fe fxxy 78 0.352888 1 Fe fyzz
76 0.350026 1 Fe fyyy 62 0.290252 1 Fe fxxz
16 0.249005 1 Fe py 19 -0.200498 1 Fe py
Vector 129 Occ=0.000000D+00 E= 8.829159D+00
MO Center= -8.9D-01, -3.1D-15, -8.5D-17, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.635384 1 Fe fxxz 72 -1.399729 1 Fe fxxz
67 -0.665377 1 Fe fyyz 69 -0.659732 1 Fe fzzz
82 0.653531 1 Fe fxxz 77 0.352888 1 Fe fyyz
79 0.350026 1 Fe fzzz 61 -0.290252 1 Fe fxxy
17 0.249005 1 Fe pz 20 -0.200498 1 Fe pz
Vector 130 Occ=0.000000D+00 E= 8.893428D+00
MO Center= -8.7D-01, -4.0D-15, -1.7D-16, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.166401 1 Fe px 18 -1.796107 1 Fe px
63 -1.628169 1 Fe fxyy 65 -1.628169 1 Fe fxzz
60 1.076716 1 Fe fxxx 73 0.903080 1 Fe fxyy
75 0.903080 1 Fe fxzz 125 -0.738318 2 S s
70 -0.621166 1 Fe fxxx 83 -0.545758 1 Fe fxyy
Vector 131 Occ=0.000000D+00 E= 9.455659D+00
MO Center= -8.9D-01, -3.9D-15, -1.3D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.388187 1 Fe gxyzz 113 -3.350265 1 Fe gxyzz
96 -2.446968 1 Fe gxyyy 111 1.109397 1 Fe gxyyy
97 -0.201935 1 Fe gxyyz 112 0.091570 1 Fe gxyyz
99 0.066881 1 Fe gxzzz 114 -0.030322 1 Fe gxzzz
68 0.026424 1 Fe fyzz
Vector 132 Occ=0.000000D+00 E= 9.455659D+00
MO Center= -8.9D-01, -5.3D-15, -1.4D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.388187 1 Fe gxyyz 112 -3.350265 1 Fe gxyyz
99 -2.446968 1 Fe gxzzz 114 1.109397 1 Fe gxzzz
98 0.201935 1 Fe gxyzz 113 -0.091570 1 Fe gxyzz
96 -0.066881 1 Fe gxyyy 111 0.030322 1 Fe gxyyy
67 0.026424 1 Fe fyyz
Vector 133 Occ=0.000000D+00 E= 9.468082D+00
MO Center= -8.9D-01, 7.3D-15, 3.6D-15, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.945117 1 Fe gxxyy 95 -3.945117 1 Fe gxxzz
108 -1.786887 1 Fe gxxyy 110 1.786887 1 Fe gxxzz
100 -0.657132 1 Fe gyyyy 104 0.657132 1 Fe gzzzz
115 0.300184 1 Fe gyyyy 119 -0.300184 1 Fe gzzzz
Vector 134 Occ=0.000000D+00 E= 9.468601D+00
MO Center= -8.9D-01, 6.9D-15, 3.4D-15, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.890173 1 Fe gxxyz 109 -3.573761 1 Fe gxxyz
101 -1.314319 1 Fe gyyyz 103 -1.314319 1 Fe gyzzz
116 0.600333 1 Fe gyyyz 118 0.600333 1 Fe gyzzz
64 0.034231 1 Fe fxyz 155 0.029828 2 S dyz
Vector 135 Occ=0.000000D+00 E= 9.469938D+00
MO Center= -8.9D-01, 1.0D-14, 7.2D-15, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.478697 1 Fe gyyyz 103 -3.478697 1 Fe gyzzz
116 -1.576734 1 Fe gyyyz 118 1.576734 1 Fe gyzzz
Vector 136 Occ=0.000000D+00 E= 9.469986D+00
MO Center= -8.9D-01, 9.5D-15, 9.7D-15, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.217895 1 Fe gyyzz 117 -2.362794 1 Fe gyyzz
100 -0.869748 1 Fe gyyyy 104 -0.869748 1 Fe gzzzz
115 0.395336 1 Fe gyyyy 119 0.395336 1 Fe gzzzz
4 0.039729 1 Fe s
Vector 137 Occ=0.000000D+00 E= 9.503788D+00
MO Center= -8.9D-01, 4.3D-15, -1.8D-15, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.614316 1 Fe gxxxy 96 -2.751785 1 Fe gxyyy
98 -2.711405 1 Fe gxyzz 106 -1.661597 1 Fe gxxxy
111 1.278931 1 Fe gxyyy 113 1.260639 1 Fe gxyzz
92 -0.828914 1 Fe gxxxz 99 0.631099 1 Fe gxzzz
97 0.621839 1 Fe gxyyz 107 0.381074 1 Fe gxxxz
Vector 138 Occ=0.000000D+00 E= 9.503788D+00
MO Center= -8.9D-01, 2.8D-16, 2.1D-16, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.614316 1 Fe gxxxz 99 -2.751785 1 Fe gxzzz
97 -2.711405 1 Fe gxyyz 107 -1.661597 1 Fe gxxxz
114 1.278931 1 Fe gxzzz 112 1.260639 1 Fe gxyyz
91 0.828914 1 Fe gxxxy 96 -0.631099 1 Fe gxyyy
98 -0.621839 1 Fe gxyzz 106 -0.381074 1 Fe gxxxy
Vector 139 Occ=0.000000D+00 E= 9.616615D+00
MO Center= -8.9D-01, 1.9D-15, -9.2D-16, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 3.972560 1 Fe px 93 -3.634917 1 Fe gxxyy
95 -3.634917 1 Fe gxxzz 15 -3.476891 1 Fe px
108 1.948851 1 Fe gxxyy 110 1.948851 1 Fe gxxzz
90 1.105150 1 Fe gxxxx 102 0.894860 1 Fe gyyzz
80 -0.823355 1 Fe fxxx 7 -0.817872 1 Fe s
Vector 140 Occ=0.000000D+00 E= 1.110839D+01
MO Center= -8.9D-01, -6.6D-15, 1.2D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.841050 1 Fe s 3 7.809824 1 Fe s
48 6.885034 1 Fe dxx 51 6.837154 1 Fe dyy
53 6.837154 1 Fe dzz 102 -6.343857 1 Fe gyyzz
93 -6.273906 1 Fe gxxyy 95 -6.273906 1 Fe gxxzz
108 -5.645335 1 Fe gxxyy 110 -5.645335 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.213631D+01
MO Center= 1.4D+00, 3.0D-15, 2.5D-15, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.153520 2 S s 125 4.091537 2 S s
122 -3.184222 2 S s 132 -2.544089 2 S s
145 -2.444745 2 S dxx 148 -2.438486 2 S dyy
150 -2.438486 2 S dzz 154 -1.854294 2 S dyy
156 -1.854294 2 S dzz 151 -1.838711 2 S dxx
Vector 142 Occ=0.000000D+00 E= 1.717814D+01
MO Center= 1.5D+00, -3.4D-16, -2.2D-15, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.331724 2 S pz 128 -1.172673 2 S pz
138 -0.923886 2 S pz 141 0.579662 2 S pz
144 -0.401512 2 S pz 130 0.349444 2 S py
127 -0.307709 2 S py 135 0.278558 2 S pz
137 -0.242427 2 S py 44 -0.227879 1 Fe dxz
Vector 143 Occ=0.000000D+00 E= 1.717814D+01
MO Center= 1.5D+00, -1.5D-15, 7.8D-16, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.331724 2 S py 127 -1.172673 2 S py
137 -0.923886 2 S py 140 0.579662 2 S py
143 -0.401512 2 S py 131 -0.349444 2 S pz
128 0.307709 2 S pz 134 0.278558 2 S py
138 0.242427 2 S pz 43 -0.227879 1 Fe dxy
Vector 144 Occ=0.000000D+00 E= 1.741437D+01
MO Center= 1.4D+00, -1.6D-16, -3.2D-16, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 1.483037 1 Fe s 129 -1.402783 2 S px
6 1.358159 1 Fe s 126 1.212279 2 S px
136 1.110370 2 S px 139 -1.041996 2 S px
30 -0.878286 1 Fe dxx 15 -0.869647 1 Fe px
4 -0.756628 1 Fe s 45 0.679066 1 Fe dyy
Vector 145 Occ=0.000000D+00 E= 1.835907D+01
MO Center= -9.0D-01, -5.0D-15, -6.0D-15, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.251022 1 Fe pz 14 9.211634 1 Fe pz
72 -4.364098 1 Fe fxxz 77 -4.365487 1 Fe fyyz
79 -4.365488 1 Fe fzzz 17 -4.208992 1 Fe pz
62 -3.265190 1 Fe fxxz 67 -3.263245 1 Fe fyyz
69 -3.263241 1 Fe fzzz 23 2.489216 1 Fe pz
Vector 146 Occ=0.000000D+00 E= 1.835907D+01
MO Center= -9.0D-01, 2.7D-15, 5.6D-16, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.251022 1 Fe py 13 9.211634 1 Fe py
71 -4.364098 1 Fe fxxy 76 -4.365488 1 Fe fyyy
78 -4.365487 1 Fe fyzz 16 -4.208992 1 Fe py
61 -3.265190 1 Fe fxxy 66 -3.263241 1 Fe fyyy
68 -3.263245 1 Fe fyzz 22 2.489216 1 Fe py
Vector 147 Occ=0.000000D+00 E= 1.842295D+01
MO Center= -9.0D-01, -2.7D-15, -9.4D-16, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.034292 1 Fe px 12 9.423938 1 Fe px
70 -4.483701 1 Fe fxxx 73 -4.479488 1 Fe fxyy
75 -4.479488 1 Fe fxzz 15 -4.361907 1 Fe px
60 -3.261300 1 Fe fxxx 63 -3.261881 1 Fe fxyy
65 -3.261881 1 Fe fxzz 80 -2.701158 1 Fe fxxx
Vector 148 Occ=0.000000D+00 E= 1.882064D+01
MO Center= -8.9D-01, -9.0D-16, -8.2D-15, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.001541 1 Fe dyy 35 -9.001541 1 Fe dzz
45 -7.433654 1 Fe dyy 47 7.433654 1 Fe dzz
93 -6.003950 1 Fe gxxyy 95 6.003950 1 Fe gxxzz
100 -6.004769 1 Fe gyyyy 104 6.004769 1 Fe gzzzz
108 -4.796566 1 Fe gxxyy 110 4.796566 1 Fe gxxzz
Vector 149 Occ=0.000000D+00 E= 1.882067D+01
MO Center= -8.9D-01, 3.7D-15, -5.3D-15, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.003097 1 Fe dyz 46 -14.867308 1 Fe dyz
94 -12.007938 1 Fe gxxyz 101 -12.009533 1 Fe gyyyz
103 -12.009533 1 Fe gyzzz 109 -9.593125 1 Fe gxxyz
116 -9.592180 1 Fe gyyyz 118 -9.592180 1 Fe gyzzz
40 -2.279444 1 Fe dyz 52 -0.666960 1 Fe dyz
Vector 150 Occ=0.000000D+00 E= 1.888114D+01
MO Center= -8.9D-01, 1.3D-14, 5.2D-15, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.054167 1 Fe dxy 43 -14.810785 1 Fe dxy
91 -11.997292 1 Fe gxxxy 96 -11.970547 1 Fe gxyyy
98 -11.970562 1 Fe gxyzz 106 -9.605955 1 Fe gxxxy
111 -9.647965 1 Fe gxyyy 113 -9.647958 1 Fe gxyzz
37 -2.171616 1 Fe dxy 32 -1.635858 1 Fe dxz
Vector 151 Occ=0.000000D+00 E= 1.888114D+01
MO Center= -8.9D-01, 3.6D-15, 1.3D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.054167 1 Fe dxz 44 -14.810785 1 Fe dxz
92 -11.997292 1 Fe gxxxz 97 -11.970562 1 Fe gxyyz
99 -11.970547 1 Fe gxzzz 107 -9.605955 1 Fe gxxxz
112 -9.647958 1 Fe gxyyz 114 -9.647965 1 Fe gxzzz
38 -2.171616 1 Fe dxz 31 1.635858 1 Fe dxy
Vector 152 Occ=0.000000D+00 E= 1.917157D+01
MO Center= -9.1D-01, -1.0D-14, 5.5D-15, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 35.715611 1 Fe s 33 -26.782542 1 Fe dyy
35 -26.782542 1 Fe dzz 5 26.572002 1 Fe s
30 -22.335486 1 Fe dxx 6 17.562419 1 Fe s
7 12.348027 1 Fe s 45 12.040228 1 Fe dyy
47 12.040228 1 Fe dzz 4 -9.591769 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.927026D+01
MO Center= -8.5D-01, 1.4D-15, -8.9D-16, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 17.522888 1 Fe dxx 42 -11.447431 1 Fe dxx
3 -9.968643 1 Fe s 90 -7.745718 1 Fe gxxxx
5 -6.712956 1 Fe s 105 -6.714452 1 Fe gxxxx
6 -5.388137 1 Fe s 18 -5.243114 1 Fe px
93 -5.160976 1 Fe gxxyy 95 -5.160976 1 Fe gxxzz
Vector 154 Occ=0.000000D+00 E= 6.130368D+01
MO Center= -9.0D-01, -1.1D-15, 1.8D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.190464 1 Fe s 30 -44.134912 1 Fe dxx
33 -44.051713 1 Fe dyy 35 -44.051713 1 Fe dzz
5 36.269342 1 Fe s 2 29.181277 1 Fe s
4 -24.323046 1 Fe s 6 20.249741 1 Fe s
7 16.299556 1 Fe s 48 12.054340 1 Fe dxx
Vector 155 Occ=0.000000D+00 E= 1.945717D+02
MO Center= 1.5D+00, -3.1D-18, -9.5D-19, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.949692 2 S s 122 -1.738067 2 S s
120 -1.553656 2 S s 124 1.176119 2 S s
125 0.951610 2 S s 123 0.852457 2 S s
132 -0.605336 2 S s 145 -0.590936 2 S dxx
148 -0.589961 2 S dyy 150 -0.589961 2 S dzz
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Fe -1.687392 0.000000 0.000000 -0.051959 0.000000 0.000000
2 S 2.742012 0.000000 0.000000 0.051959 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 11.81 |
----------------------------------------
| WALL | 0.04 | 12.67 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1661.25361736 0.0D+00 0.05196 0.05196 0.00000 0.00000 332.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.34394 0.05196
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Fe aug-cc-pVTZ 25 119 8s7p5d3f2g
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
3.65D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1661.2618844438 5.71D-02 1.40D-02 327.2
2 -1661.2627773133 7.89D-03 2.11D-03 367.4
3 -1661.2628117533 2.34D-03 7.46D-04 423.6
4 -1661.2628142069 6.43D-04 1.92D-04 471.9
5 -1661.2628144148 1.85D-04 5.33D-05 512.7
Total DFT energy = -1661.262814414756
One electron energy = -2481.475557804059
Coulomb energy = 802.837036708853
Exchange-Corr. energy = -80.728957703178
Nuclear repulsion energy = 98.104664383628
Numeric. integr. density = 40.999999970297
Total iterative time = 192.8s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566540D+02
MO Center= -8.4D-01, -4.0D-17, -3.4D-17, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987061 1 Fe s 2 -0.166851 1 Fe s
3 0.030391 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.927477D+01
MO Center= 1.4D+00, 5.6D-18, 1.7D-17, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654068 2 S s 120 0.411088 2 S s
Vector 3 Occ=1.000000D+00 E=-3.043419D+01
MO Center= -8.4D-01, -2.8D-14, -2.4D-14, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.975954 1 Fe s 1 0.178124 1 Fe s
5 0.064137 1 Fe s 4 -0.051942 1 Fe s
3 0.033143 1 Fe s 7 0.028873 1 Fe s
6 0.026084 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.626286D+01
MO Center= -8.4D-01, -8.3D-15, 5.4D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.990272 1 Fe pz 10 -0.140616 1 Fe py
17 -0.057339 1 Fe pz 20 0.048181 1 Fe pz
Vector 5 Occ=1.000000D+00 E=-2.626286D+01
MO Center= -8.4D-01, 8.7D-14, 1.2D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.990272 1 Fe py 11 0.140616 1 Fe pz
16 -0.057339 1 Fe py 19 0.048181 1 Fe py
Vector 6 Occ=1.000000D+00 E=-2.623979D+01
MO Center= -8.4D-01, -7.3D-16, -2.1D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000066 1 Fe px 15 -0.052598 1 Fe px
18 0.042512 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.252527D+00
MO Center= 1.4D+00, -1.6D-14, -1.4D-15, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.586721 2 S s 122 0.524904 2 S s
121 -0.321547 2 S s 120 -0.119679 2 S s
124 0.029699 2 S s
Vector 8 Occ=1.000000D+00 E=-6.191533D+00
MO Center= 1.4D+00, 1.4D-14, -6.5D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.642655 2 S py 127 0.342370 2 S py
131 -0.299136 2 S pz 128 -0.159363 2 S pz
137 0.051367 2 S py
Vector 9 Occ=1.000000D+00 E=-6.191533D+00
MO Center= 1.4D+00, 6.0D-15, 1.3D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.642655 2 S pz 128 0.342370 2 S pz
130 0.299136 2 S py 127 0.159363 2 S py
138 0.051367 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.181359D+00
MO Center= 1.4D+00, -4.7D-15, -5.2D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.709025 2 S px 126 0.377535 2 S px
136 0.057017 2 S px
Vector 11 Occ=1.000000D+00 E=-3.864555D+00
MO Center= -8.5D-01, -3.5D-13, -3.0D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.847517 1 Fe s 4 -0.243796 1 Fe s
6 -0.083601 1 Fe s 33 0.068343 1 Fe dyy
35 0.068343 1 Fe dzz 5 0.059072 1 Fe s
30 0.049080 1 Fe dxx 2 -0.043523 1 Fe s
48 0.040209 1 Fe dxx 51 0.039474 1 Fe dyy
Vector 12 Occ=1.000000D+00 E=-2.643491D+00
MO Center= -8.5D-01, 1.7D-13, -2.5D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.903227 1 Fe py 14 -0.448459 1 Fe pz
19 0.150881 1 Fe py 16 -0.141522 1 Fe py
20 -0.074914 1 Fe pz 17 0.070267 1 Fe pz
Vector 13 Occ=1.000000D+00 E=-2.643491D+00
MO Center= -8.5D-01, 2.8D-13, 7.1D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.903227 1 Fe pz 13 0.448459 1 Fe py
20 0.150881 1 Fe pz 17 -0.141522 1 Fe pz
19 0.074914 1 Fe py 16 -0.070267 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.596958D+00
MO Center= -8.4D-01, -1.1D-13, -1.0D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.008602 1 Fe px 18 0.220399 1 Fe px
15 -0.205566 1 Fe px 21 -0.026041 1 Fe px
Vector 15 Occ=1.000000D+00 E=-9.383912D-01
MO Center= 1.3D+00, -3.1D-12, -2.7D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.722378 2 S s 123 -0.365875 2 S s
125 0.272547 2 S s 122 -0.220156 2 S s
30 0.107638 1 Fe dxx 121 0.102443 2 S s
18 0.086089 1 Fe px 154 0.063191 2 S dyy
156 0.063191 2 S dzz 15 -0.051051 1 Fe px
Vector 16 Occ=1.000000D+00 E=-6.566751D-01
MO Center= -8.5D-01, 6.6D-14, 4.8D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.680961 1 Fe dyz 52 0.079584 1 Fe dyz
46 0.029972 1 Fe dyz 40 -0.026224 1 Fe dyz
Vector 17 Occ=1.000000D+00 E=-6.566721D-01
MO Center= -8.5D-01, 6.2D-14, 5.6D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.840480 1 Fe dyy 35 -0.840480 1 Fe dzz
51 0.039793 1 Fe dyy 53 -0.039793 1 Fe dzz
Vector 18 Occ=1.000000D+00 E=-6.377316D-01
MO Center= -5.2D-01, 2.1D-13, 1.4D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.914263 1 Fe dxx 33 -0.438142 1 Fe dyy
35 -0.438142 1 Fe dzz 139 -0.187457 2 S px
18 0.125046 1 Fe px 124 -0.111028 2 S s
15 -0.099928 1 Fe px 125 -0.096933 2 S s
136 -0.094422 2 S px 132 -0.069987 2 S s
Vector 19 Occ=1.000000D+00 E=-6.192607D-01
MO Center= -6.8D-01, -1.2D-12, 6.9D-13, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.336785 1 Fe dxy 32 -0.907698 1 Fe dxz
140 0.130150 2 S py 141 -0.088374 2 S pz
49 0.082386 1 Fe dxy 137 0.060514 2 S py
50 -0.055941 1 Fe dxz 130 -0.043345 2 S py
138 -0.041090 2 S pz 43 0.034017 1 Fe dxy
Vector 20 Occ=1.000000D+00 E=-6.192607D-01
MO Center= -6.8D-01, -4.0D-12, -5.9D-12, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.336785 1 Fe dxz 31 0.907698 1 Fe dxy
141 0.130150 2 S pz 140 0.088374 2 S py
50 0.082386 1 Fe dxz 138 0.060514 2 S pz
49 0.055941 1 Fe dxy 131 -0.043345 2 S pz
137 0.041090 2 S py 44 0.034017 1 Fe dxz
Vector 21 Occ=1.000000D+00 E=-5.240633D-01
MO Center= 6.9D-01, -6.2D-12, -6.2D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.482288 2 S px 30 0.293648 1 Fe dxx
136 0.221942 2 S px 15 -0.190720 1 Fe px
33 -0.186170 1 Fe dyy 35 -0.186170 1 Fe dzz
4 -0.169041 1 Fe s 142 0.163078 2 S px
129 -0.158429 2 S px 5 -0.153270 1 Fe s
Vector 22 Occ=1.000000D+00 E=-5.177967D-01
MO Center= 1.1D+00, -1.6D-11, 3.4D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.550013 2 S pz 32 -0.455416 1 Fe dxz
140 -0.261792 2 S py 138 0.254469 2 S pz
144 0.241841 2 S pz 31 0.216767 1 Fe dxy
131 -0.177046 2 S pz 137 -0.121121 2 S py
143 -0.115110 2 S py 128 -0.092482 2 S pz
Vector 23 Occ=1.000000D+00 E=-5.177967D-01
MO Center= 1.1D+00, 9.4D-11, 4.5D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.550013 2 S py 31 -0.455416 1 Fe dxy
141 0.261792 2 S pz 137 0.254469 2 S py
143 0.241841 2 S py 32 -0.216767 1 Fe dxz
130 -0.177046 2 S py 138 0.121121 2 S pz
144 0.115110 2 S pz 127 -0.092482 2 S py
Vector 24 Occ=0.000000D+00 E=-3.312465D-01
MO Center= -1.1D+00, -1.4D-11, -1.3D-11, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.291487 1 Fe s 139 0.289270 2 S px
15 -0.287796 1 Fe px 7 0.258565 1 Fe s
5 0.245948 1 Fe s 30 0.196472 1 Fe dxx
6 -0.173273 1 Fe s 142 0.171220 2 S px
136 0.129700 2 S px 3 -0.120333 1 Fe s
Vector 25 Occ=0.000000D+00 E=-2.114582D-01
MO Center= -8.7D-01, 2.7D-12, -4.2D-13, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.857345 1 Fe py 17 0.634730 1 Fe pz
25 0.344101 1 Fe py 19 -0.255363 1 Fe py
26 0.254753 1 Fe pz 20 -0.189056 1 Fe pz
140 -0.138690 2 S py 143 -0.127283 2 S py
141 -0.102678 2 S pz 144 -0.094233 2 S pz
Vector 26 Occ=0.000000D+00 E=-2.114582D-01
MO Center= -8.7D-01, -1.0D-11, -7.6D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.857345 1 Fe pz 16 -0.634730 1 Fe py
26 0.344101 1 Fe pz 20 -0.255363 1 Fe pz
25 -0.254753 1 Fe py 19 0.189056 1 Fe py
141 -0.138690 2 S pz 144 -0.127283 2 S pz
140 0.102678 2 S py 143 0.094233 2 S py
Vector 27 Occ=0.000000D+00 E=-1.359737D-01
MO Center= 4.1D-02, -1.3D-09, -1.3D-09, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.758591 1 Fe px 7 0.633453 1 Fe s
15 0.509290 1 Fe px 125 -0.318603 2 S s
124 -0.292404 2 S s 8 0.251198 1 Fe s
18 -0.231724 1 Fe px 132 -0.213545 2 S s
27 0.196764 1 Fe px 48 -0.156305 1 Fe dxx
Vector 28 Occ=0.000000D+00 E=-1.049026D-01
MO Center= -2.1D+00, -1.1D-08, -1.1D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.171159 2 S s 8 1.014959 1 Fe s
7 -0.884471 1 Fe s 24 -0.673368 1 Fe px
15 -0.569688 1 Fe px 4 -0.404749 1 Fe s
5 -0.404631 1 Fe s 18 0.388115 1 Fe px
133 -0.379249 2 S px 142 -0.303594 2 S px
Vector 29 Occ=0.000000D+00 E=-7.753958D-02
MO Center= -4.9D-02, -1.6D-08, -2.1D-08, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.731337 1 Fe py 29 0.599553 1 Fe pz
16 -0.568292 1 Fe py 17 -0.465888 1 Fe pz
134 0.313636 2 S py 135 0.257120 2 S pz
19 0.253936 1 Fe py 20 0.208178 1 Fe pz
25 -0.188674 1 Fe py 26 -0.154675 1 Fe pz
Vector 30 Occ=0.000000D+00 E=-7.753958D-02
MO Center= -4.9D-02, -1.7D-08, -1.2D-08, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.731337 1 Fe pz 28 -0.599553 1 Fe py
17 -0.568292 1 Fe pz 16 0.465888 1 Fe py
135 0.313636 2 S pz 134 -0.257120 2 S py
20 0.253936 1 Fe pz 19 -0.208178 1 Fe py
26 -0.188674 1 Fe pz 25 0.154675 1 Fe py
Vector 31 Occ=0.000000D+00 E=-7.720987D-02
MO Center= -7.7D-01, 2.9D-08, 2.9D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.423356 1 Fe dyz 52 0.408547 1 Fe dyz
34 -0.196912 1 Fe dyz 155 0.181378 2 S dyz
40 0.055516 1 Fe dyz 149 0.041503 2 S dyz
84 0.025082 1 Fe fxyz
Vector 32 Occ=0.000000D+00 E=-7.720957D-02
MO Center= -7.7D-01, 1.4D-08, 1.4D-08, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.711677 1 Fe dyy 59 -0.711677 1 Fe dzz
51 0.204275 1 Fe dyy 53 -0.204275 1 Fe dzz
33 -0.098457 1 Fe dyy 35 0.098457 1 Fe dzz
154 0.090689 2 S dyy 156 -0.090689 2 S dzz
39 0.027757 1 Fe dyy 41 -0.027757 1 Fe dzz
Vector 33 Occ=0.000000D+00 E=-6.684527D-02
MO Center= 1.3D+00, 1.2D-08, 1.2D-08, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.625276 1 Fe s 132 -2.619602 2 S s
24 1.145101 1 Fe px 133 1.007568 2 S px
54 0.810637 1 Fe dxx 57 -0.748961 1 Fe dyy
59 -0.748961 1 Fe dzz 27 0.741084 1 Fe px
15 -0.699631 1 Fe px 8 0.542426 1 Fe s
Vector 34 Occ=0.000000D+00 E=-5.836863D-02
MO Center= -1.5D+00, -2.7D-08, -2.2D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.388697 1 Fe dxy 56 1.125939 1 Fe dxz
143 -0.255033 2 S py 49 0.233473 1 Fe dxy
144 -0.206778 2 S pz 25 0.196251 1 Fe py
50 0.189297 1 Fe dxz 28 -0.165190 1 Fe py
26 0.159118 1 Fe pz 140 -0.137300 2 S py
Vector 35 Occ=0.000000D+00 E=-5.836863D-02
MO Center= -1.5D+00, 2.3D-09, -2.8D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.388697 1 Fe dxz 55 -1.125939 1 Fe dxy
144 -0.255033 2 S pz 50 0.233473 1 Fe dxz
143 0.206778 2 S py 26 0.196251 1 Fe pz
49 -0.189297 1 Fe dxy 29 -0.165190 1 Fe pz
25 -0.159118 1 Fe py 141 -0.137300 2 S pz
Vector 36 Occ=0.000000D+00 E=-4.890926D-02
MO Center= -1.9D+00, 2.8D-08, 2.8D-08, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.405992 1 Fe s 132 -4.766922 2 S s
24 2.790012 1 Fe px 133 2.306161 2 S px
8 1.969373 1 Fe s 57 -1.361811 1 Fe dyy
59 -1.361811 1 Fe dzz 15 1.278890 1 Fe px
27 -1.047836 1 Fe px 18 -0.761270 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.804324D-02
MO Center= 9.8D-02, -2.7D-08, -2.7D-08, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.142237 1 Fe s 8 -3.817634 1 Fe s
132 -3.725152 2 S s 24 2.913633 1 Fe px
54 2.325867 1 Fe dxx 133 1.279379 2 S px
15 -0.912084 1 Fe px 27 -0.723062 1 Fe px
57 0.598852 1 Fe dyy 59 0.598852 1 Fe dzz
Vector 38 Occ=0.000000D+00 E=-1.920093D-02
MO Center= 7.6D-01, 2.7D-08, 2.1D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.180291 2 S py 135 1.733207 2 S pz
55 -1.534788 1 Fe dxy 56 -1.220069 1 Fe dxz
28 -0.862079 1 Fe py 29 -0.685304 1 Fe pz
25 -0.504365 1 Fe py 143 -0.411034 2 S py
26 -0.400942 1 Fe pz 49 -0.373082 1 Fe dxy
Vector 39 Occ=0.000000D+00 E=-1.920093D-02
MO Center= 7.6D-01, -2.4D-09, 3.1D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.180291 2 S pz 134 -1.733207 2 S py
56 -1.534788 1 Fe dxz 55 1.220069 1 Fe dxy
29 -0.862079 1 Fe pz 28 0.685304 1 Fe py
26 -0.504365 1 Fe pz 144 -0.411034 2 S pz
25 0.400942 1 Fe py 50 -0.373082 1 Fe dxz
Vector 40 Occ=0.000000D+00 E=-1.076319D-02
MO Center= -4.4D-01, -1.0D-08, -1.0D-08, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.132339 1 Fe s 7 -2.410037 1 Fe s
133 -2.398498 2 S px 132 1.912129 2 S s
57 -1.289550 1 Fe dyy 59 -1.289550 1 Fe dzz
125 -1.081120 2 S s 15 -1.044833 1 Fe px
24 0.462164 1 Fe px 51 -0.395311 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 1.819519D-02
MO Center= -7.4D-01, 5.3D-10, 5.2D-10, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.289602 2 S s 7 -11.013062 1 Fe s
24 -6.335409 1 Fe px 54 -3.217199 1 Fe dxx
15 -3.165582 1 Fe px 142 -1.762726 2 S px
18 1.744137 1 Fe px 27 -1.536467 1 Fe px
133 -1.526437 2 S px 57 1.146902 1 Fe dyy
Vector 42 Occ=0.000000D+00 E= 2.556018D-02
MO Center= -3.4D-01, -4.9D-09, -4.1D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.726802 1 Fe py 25 -2.450349 1 Fe py
17 2.290884 1 Fe pz 26 -2.058626 1 Fe pz
134 1.133793 2 S py 19 -0.993803 1 Fe py
135 0.952541 2 S pz 55 -0.883538 1 Fe dxy
20 -0.834929 1 Fe pz 28 0.769883 1 Fe py
Vector 43 Occ=0.000000D+00 E= 2.556018D-02
MO Center= -3.4D-01, 3.7D-10, -4.1D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.726802 1 Fe pz 26 -2.450349 1 Fe pz
16 -2.290884 1 Fe py 25 2.058626 1 Fe py
135 1.133793 2 S pz 20 -0.993803 1 Fe pz
134 -0.952541 2 S py 56 -0.883538 1 Fe dxz
19 0.834929 1 Fe py 29 0.769883 1 Fe pz
Vector 44 Occ=0.000000D+00 E= 6.766661D-02
MO Center= 6.6D-01, 1.2D-10, 1.2D-10, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.456564 1 Fe s 132 -16.062547 2 S s
24 8.532411 1 Fe px 133 5.992100 2 S px
57 -4.363336 1 Fe dyy 59 -4.363336 1 Fe dzz
15 -3.035068 1 Fe px 8 2.958582 1 Fe s
5 -2.342671 1 Fe s 48 -2.293283 1 Fe dxx
Vector 45 Occ=0.000000D+00 E= 7.558479D-02
MO Center= -6.0D-01, 1.1D-10, 1.0D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.099283 1 Fe dyz 58 -1.637438 1 Fe dyz
34 -0.677536 1 Fe dyz 155 0.415952 2 S dyz
40 -0.240785 1 Fe dyz 109 0.158909 1 Fe gxxyz
116 0.151186 1 Fe gyyyz 118 0.151186 1 Fe gyzzz
84 0.104718 1 Fe fxyz 149 0.097967 2 S dyz
Vector 46 Occ=0.000000D+00 E= 7.558520D-02
MO Center= -6.0D-01, 4.0D-11, 3.9D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.049641 1 Fe dyy 53 -1.049641 1 Fe dzz
57 -0.818720 1 Fe dyy 59 0.818720 1 Fe dzz
33 -0.338768 1 Fe dyy 35 0.338768 1 Fe dzz
154 0.207977 2 S dyy 156 -0.207977 2 S dzz
39 -0.120393 1 Fe dyy 41 0.120393 1 Fe dzz
Vector 47 Occ=0.000000D+00 E= 7.976091D-02
MO Center= -9.3D-01, 6.6D-10, 5.2D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.140895 1 Fe dxy 56 1.735430 1 Fe dxz
49 -1.700811 1 Fe dxy 134 -1.684600 2 S py
50 -1.378694 1 Fe dxz 135 -1.365553 2 S pz
143 0.666797 2 S py 144 0.540512 2 S pz
31 0.536676 1 Fe dxy 25 0.530163 1 Fe py
Vector 48 Occ=0.000000D+00 E= 7.976091D-02
MO Center= -9.3D-01, -1.2D-10, 2.4D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.140895 1 Fe dxz 55 -1.735430 1 Fe dxy
50 -1.700811 1 Fe dxz 135 -1.684600 2 S pz
49 1.378694 1 Fe dxy 134 1.365553 2 S py
144 0.666797 2 S pz 143 -0.540512 2 S py
32 0.536676 1 Fe dxz 26 0.530163 1 Fe pz
Vector 49 Occ=0.000000D+00 E= 9.240427D-02
MO Center= -1.0D+00, 6.9D-11, 7.3D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.101939 2 S s 7 -12.928797 1 Fe s
24 -12.135356 1 Fe px 133 -5.935163 2 S px
54 -5.104554 1 Fe dxx 8 4.022334 1 Fe s
15 3.871703 1 Fe px 125 -1.719907 2 S s
4 -1.710121 1 Fe s 18 -1.650170 1 Fe px
Vector 50 Occ=0.000000D+00 E= 1.445821D-01
MO Center= -3.7D-02, 2.2D-09, 2.2D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 16.461211 1 Fe s 132 -12.893603 2 S s
24 7.544762 1 Fe px 15 5.938891 1 Fe px
18 -4.229060 1 Fe px 142 4.029654 2 S px
125 -3.699835 2 S s 57 -2.958501 1 Fe dyy
59 -2.958501 1 Fe dzz 8 2.269172 1 Fe s
Vector 51 Occ=0.000000D+00 E= 1.797299D-01
MO Center= 9.5D-01, 1.3D-11, 1.3D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.446842 2 S dyz 52 -0.883441 1 Fe dyz
84 0.545070 1 Fe fxyz 149 0.312923 2 S dyz
58 0.295388 1 Fe dyz 34 0.226524 1 Fe dyz
74 -0.046863 1 Fe fxyz 116 -0.045576 1 Fe gyyyz
118 -0.045576 1 Fe gyzzz 40 0.045195 1 Fe dyz
Vector 52 Occ=0.000000D+00 E= 1.797300D-01
MO Center= 9.5D-01, 1.2D-11, 1.2D-11, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.723421 2 S dyy 156 -0.723421 2 S dzz
51 -0.441722 1 Fe dyy 53 0.441722 1 Fe dzz
83 0.272535 1 Fe fxyy 85 -0.272535 1 Fe fxzz
148 0.156462 2 S dyy 150 -0.156462 2 S dzz
57 0.147695 1 Fe dyy 59 -0.147695 1 Fe dzz
Vector 53 Occ=0.000000D+00 E= 1.905869D-01
MO Center= 1.6D+00, 8.5D-12, 9.3D-12, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.150821 2 S pz 135 2.073719 2 S pz
143 -2.057652 2 S py 134 1.983890 2 S py
141 0.624555 2 S pz 140 0.597501 2 S py
17 0.462464 1 Fe pz 16 0.442432 1 Fe py
56 -0.392158 1 Fe dxz 55 -0.375171 1 Fe dxy
Vector 54 Occ=0.000000D+00 E= 1.905869D-01
MO Center= 1.6D+00, -3.2D-12, -3.8D-12, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.150821 2 S py 134 2.073719 2 S py
144 2.057652 2 S pz 135 -1.983890 2 S pz
140 0.624555 2 S py 141 -0.597501 2 S pz
16 0.462464 1 Fe py 17 -0.442432 1 Fe pz
55 -0.392158 1 Fe dxy 56 0.375171 1 Fe dxz
Vector 55 Occ=0.000000D+00 E= 2.246692D-01
MO Center= 2.4D-01, -3.0D-10, -3.0D-10, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.982828 2 S s 7 -5.358377 1 Fe s
15 -5.379768 1 Fe px 133 -3.615049 2 S px
18 2.878452 1 Fe px 24 -2.531570 1 Fe px
48 -2.250754 1 Fe dxx 125 -1.196552 2 S s
8 1.150642 1 Fe s 80 0.920418 1 Fe fxxx
Vector 56 Occ=0.000000D+00 E= 2.889530D-01
MO Center= 1.2D+00, -2.4D-10, -2.4D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.793473 2 S s 15 -6.601788 1 Fe px
24 -4.074915 1 Fe px 142 -3.438551 2 S px
18 3.286806 1 Fe px 125 -3.013621 2 S s
7 -2.823244 1 Fe s 54 -2.757062 1 Fe dxx
48 -1.978555 1 Fe dxx 51 -1.439813 1 Fe dyy
Vector 57 Occ=0.000000D+00 E= 3.084818D-01
MO Center= 5.0D-01, 7.2D-10, 5.9D-10, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -1.623297 2 S py 49 1.479669 1 Fe dxy
134 1.484025 2 S py 144 -1.329832 2 S pz
50 1.212170 1 Fe dxz 135 1.215738 2 S pz
16 0.983893 1 Fe py 152 0.968679 2 S dxy
55 -0.963396 1 Fe dxy 17 0.806022 1 Fe pz
Vector 58 Occ=0.000000D+00 E= 3.084818D-01
MO Center= 5.0D-01, -5.9D-11, 6.9D-11, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.623297 2 S pz 50 1.479669 1 Fe dxz
135 1.484025 2 S pz 143 1.329832 2 S py
49 -1.212170 1 Fe dxy 134 -1.215738 2 S py
17 0.983893 1 Fe pz 153 0.968679 2 S dxz
56 -0.963396 1 Fe dxz 16 -0.806022 1 Fe py
Vector 59 Occ=0.000000D+00 E= 3.610521D-01
MO Center= -7.8D-01, 5.2D-10, 5.2D-10, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 24.407792 1 Fe s 48 -6.793881 1 Fe dxx
51 -6.165655 1 Fe dyy 53 -6.165655 1 Fe dzz
57 -5.390537 1 Fe dyy 59 -5.390537 1 Fe dzz
54 -4.795272 1 Fe dxx 132 -4.463996 2 S s
8 3.729367 1 Fe s 125 3.551006 2 S s
Vector 60 Occ=0.000000D+00 E= 3.841471D-01
MO Center= -7.1D-01, -5.4D-10, -5.6D-10, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 5.983379 1 Fe pz 16 5.801420 1 Fe py
20 -2.094573 1 Fe pz 19 -2.030876 1 Fe py
82 -1.939724 1 Fe fxxz 81 -1.880736 1 Fe fxxy
87 -1.808466 1 Fe fyyz 89 -1.808464 1 Fe fzzz
86 -1.753467 1 Fe fyyy 88 -1.753469 1 Fe fyzz
Vector 61 Occ=0.000000D+00 E= 3.841471D-01
MO Center= -7.1D-01, -1.3D-12, 1.6D-11, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.983379 1 Fe py 17 -5.801420 1 Fe pz
19 -2.094573 1 Fe py 20 2.030876 1 Fe pz
81 -1.939724 1 Fe fxxy 82 1.880736 1 Fe fxxz
86 -1.808464 1 Fe fyyy 88 -1.808466 1 Fe fyzz
87 1.753469 1 Fe fyyz 89 1.753467 1 Fe fzzz
Vector 62 Occ=0.000000D+00 E= 4.571279D-01
MO Center= 5.3D-01, -1.0D-10, -1.0D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 17.659818 1 Fe px 132 14.964276 2 S s
125 -12.330043 2 S s 18 -10.651162 1 Fe px
7 -8.627564 1 Fe s 24 -7.999099 1 Fe px
133 -5.235556 2 S px 142 3.348335 2 S px
124 3.115807 2 S s 54 -2.822491 1 Fe dxx
Vector 63 Occ=0.000000D+00 E= 5.271987D-01
MO Center= -5.7D-03, 2.6D-11, 2.6D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.507257 1 Fe s 132 -7.476648 2 S s
24 5.109814 1 Fe px 125 -2.572268 2 S s
80 2.000441 1 Fe fxxx 142 1.806877 2 S px
83 1.763819 1 Fe fxyy 85 1.763819 1 Fe fxzz
51 -1.728377 1 Fe dyy 53 -1.728377 1 Fe dzz
Vector 64 Occ=0.000000D+00 E= 5.929426D-01
MO Center= -8.5D-01, -1.8D-12, -1.6D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.413788 1 Fe fyyz 89 -0.804600 1 Fe fzzz
88 0.262195 1 Fe fyzz 77 -0.111058 1 Fe fyyz
86 -0.087399 1 Fe fyyy 67 0.053399 1 Fe fyyz
79 0.037016 1 Fe fzzz 112 -0.029935 1 Fe gxyyz
Vector 65 Occ=0.000000D+00 E= 5.929426D-01
MO Center= -8.5D-01, -1.8D-12, -1.6D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.413788 1 Fe fyzz 86 -0.804600 1 Fe fyyy
87 -0.262195 1 Fe fyyz 78 -0.111058 1 Fe fyzz
89 0.087399 1 Fe fzzz 68 0.053399 1 Fe fyzz
76 0.037016 1 Fe fyyy 113 -0.029935 1 Fe gxyzz
Vector 66 Occ=0.000000D+00 E= 6.166926D-01
MO Center= -7.5D-01, -2.5D-12, -2.4D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.985757 1 Fe fxyy 85 -1.985757 1 Fe fxzz
154 -0.214864 2 S dyy 156 0.214864 2 S dzz
73 -0.097087 1 Fe fxyy 75 0.097087 1 Fe fxzz
51 0.090156 1 Fe dyy 53 -0.090156 1 Fe dzz
39 -0.080007 1 Fe dyy 41 0.080007 1 Fe dzz
Vector 67 Occ=0.000000D+00 E= 6.166927D-01
MO Center= -7.5D-01, -2.8D-12, -2.7D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.971514 1 Fe fxyz 155 -0.429727 2 S dyz
74 -0.194175 1 Fe fxyz 52 0.180313 1 Fe dyz
40 -0.160016 1 Fe dyz 149 -0.138990 2 S dyz
34 -0.119207 1 Fe dyz 64 0.086573 1 Fe fxyz
116 0.054864 1 Fe gyyyz 118 0.054864 1 Fe gyzzz
Vector 68 Occ=0.000000D+00 E= 6.827827D-01
MO Center= -8.3D-01, 1.3D-11, 1.3D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.240433 1 Fe dyz 34 3.222586 1 Fe dyz
52 -2.093593 1 Fe dyz 109 -1.504695 1 Fe gxxyz
116 -1.491605 1 Fe gyyyz 118 -1.491605 1 Fe gyzzz
46 0.872320 1 Fe dyz 58 0.710047 1 Fe dyz
101 -0.390325 1 Fe gyyyz 103 -0.390325 1 Fe gyzzz
Vector 69 Occ=0.000000D+00 E= 6.827845D-01
MO Center= -8.3D-01, 9.5D-12, 9.1D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.120216 1 Fe dyy 41 -2.120216 1 Fe dzz
33 1.611290 1 Fe dyy 35 -1.611290 1 Fe dzz
51 -1.046796 1 Fe dyy 53 1.046796 1 Fe dzz
108 -0.752346 1 Fe gxxyy 110 0.752346 1 Fe gxxzz
115 -0.745801 1 Fe gyyyy 119 0.745801 1 Fe gzzzz
Vector 70 Occ=0.000000D+00 E= 7.045169D-01
MO Center= -1.0D+00, 3.6D-10, 2.9D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.348020 1 Fe dxy 38 2.691531 1 Fe dxz
31 2.557477 1 Fe dxy 32 2.056000 1 Fe dxz
49 -1.903752 1 Fe dxy 50 -1.530459 1 Fe dxz
111 -1.190413 1 Fe gxyyy 113 -1.190413 1 Fe gxyzz
106 -1.179984 1 Fe gxxxy 112 -0.956993 1 Fe gxyyz
Vector 71 Occ=0.000000D+00 E= 7.045169D-01
MO Center= -1.0D+00, -3.1D-11, 4.0D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.348020 1 Fe dxz 37 -2.691531 1 Fe dxy
32 2.557477 1 Fe dxz 31 -2.056000 1 Fe dxy
50 -1.903752 1 Fe dxz 49 1.530459 1 Fe dxy
112 -1.190413 1 Fe gxyyz 114 -1.190413 1 Fe gxzzz
107 -1.179984 1 Fe gxxxz 111 0.956993 1 Fe gxyyy
Vector 72 Occ=0.000000D+00 E= 7.833656D-01
MO Center= -1.1D+00, -1.3D-10, -1.3D-10, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.590612 1 Fe px 7 6.835559 1 Fe s
18 -5.931077 1 Fe px 132 -5.506667 2 S s
24 2.737641 1 Fe px 36 -2.679009 1 Fe dxx
30 -2.209622 1 Fe dxx 133 1.788914 2 S px
48 1.748803 1 Fe dxx 83 -1.748992 1 Fe fxyy
Vector 73 Occ=0.000000D+00 E= 8.042530D-01
MO Center= -2.6D-01, 5.0D-11, 2.7D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.287252 1 Fe fxxy 16 1.879520 1 Fe py
19 -1.230275 1 Fe py 82 1.233829 1 Fe fxxz
152 1.063546 2 S dxy 17 1.013883 1 Fe pz
143 -0.793884 2 S py 86 -0.756709 1 Fe fyyy
88 -0.756707 1 Fe fyzz 37 0.694051 1 Fe dxy
Vector 74 Occ=0.000000D+00 E= 8.042530D-01
MO Center= -2.6D-01, -8.8D-12, 1.4D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.287252 1 Fe fxxz 17 1.879520 1 Fe pz
20 -1.230275 1 Fe pz 81 -1.233829 1 Fe fxxy
153 1.063546 2 S dxz 16 -1.013883 1 Fe py
144 -0.793884 2 S pz 87 -0.756707 1 Fe fyyz
89 -0.756709 1 Fe fzzz 38 0.694051 1 Fe dxz
Vector 75 Occ=0.000000D+00 E= 9.105061D-01
MO Center= -7.7D-01, -6.7D-12, -5.5D-12, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.875661 1 Fe s 5 10.700633 1 Fe s
36 -9.093708 1 Fe dxx 39 -8.661114 1 Fe dyy
41 -8.661114 1 Fe dzz 48 -8.661449 1 Fe dxx
51 -7.879729 1 Fe dyy 53 -7.879729 1 Fe dzz
30 -7.686191 1 Fe dxx 33 -7.375717 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.091119D+00
MO Center= -1.3D-01, 1.5D-11, 1.5D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -5.444631 2 S s 5 5.278974 1 Fe s
39 -4.370094 1 Fe dyy 41 -4.370094 1 Fe dzz
7 3.747431 1 Fe s 15 3.491726 1 Fe px
33 -3.481771 1 Fe dyy 35 -3.481771 1 Fe dzz
6 -3.152272 1 Fe s 83 -2.895441 1 Fe fxyy
Vector 77 Occ=0.000000D+00 E= 1.272924D+00
MO Center= -8.4D-01, -1.3D-13, 7.8D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.652889 1 Fe pz 17 -25.197781 1 Fe pz
82 -5.339774 1 Fe fxxz 87 -5.327243 1 Fe fyyz
89 -5.327243 1 Fe fzzz 14 2.387223 1 Fe pz
23 -1.560791 1 Fe pz 26 -1.389246 1 Fe pz
72 -1.194317 1 Fe fxxz 77 -1.179982 1 Fe fyyz
Vector 78 Occ=0.000000D+00 E= 1.272924D+00
MO Center= -8.4D-01, 7.6D-11, -7.7D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.652889 1 Fe py 16 -25.197781 1 Fe py
81 -5.339774 1 Fe fxxy 86 -5.327243 1 Fe fyyy
88 -5.327243 1 Fe fyzz 13 2.387223 1 Fe py
22 -1.560791 1 Fe py 25 -1.389246 1 Fe py
71 -1.194317 1 Fe fxxy 76 -1.179982 1 Fe fyyy
Vector 79 Occ=0.000000D+00 E= 1.275644D+00
MO Center= 3.4D-01, -7.7D-11, -8.0D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 28.546764 1 Fe px 15 -22.676593 1 Fe px
125 8.179737 2 S s 132 -4.549283 2 S s
80 -3.917732 1 Fe fxxx 83 -3.562435 1 Fe fxyy
85 -3.562435 1 Fe fxzz 154 -2.784880 2 S dyy
156 -2.784880 2 S dzz 151 -2.464297 2 S dxx
Vector 80 Occ=0.000000D+00 E= 1.421954D+00
MO Center= 4.0D-01, 7.9D-12, 8.3D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 22.809904 1 Fe px 15 -13.739574 1 Fe px
132 10.957965 2 S s 125 -10.185465 2 S s
7 -9.929267 1 Fe s 24 -5.853619 1 Fe px
80 -5.744816 1 Fe fxxx 83 -4.207405 1 Fe fxyy
85 -4.207405 1 Fe fxzz 151 3.960431 2 S dxx
Vector 81 Occ=0.000000D+00 E= 1.496560D+00
MO Center= 1.4D+00, -1.4D-12, -5.4D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.049760 2 S pz 20 1.830692 1 Fe pz
138 -1.770225 2 S pz 144 -1.700392 2 S pz
135 1.204894 2 S pz 17 -1.137838 1 Fe pz
82 -0.871209 1 Fe fxxz 38 -0.460823 1 Fe dxz
140 0.405716 2 S py 131 0.402103 2 S pz
Vector 82 Occ=0.000000D+00 E= 1.496560D+00
MO Center= 1.4D+00, -3.2D-12, 2.9D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.049760 2 S py 19 1.830692 1 Fe py
137 -1.770225 2 S py 143 -1.700392 2 S py
134 1.204894 2 S py 16 -1.137838 1 Fe py
81 -0.871209 1 Fe fxxy 37 -0.460823 1 Fe dxy
141 -0.405716 2 S pz 130 0.402103 2 S py
Vector 83 Occ=0.000000D+00 E= 1.806554D+00
MO Center= 1.1D+00, -4.9D-12, -4.7D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -6.490405 1 Fe px 15 6.197291 1 Fe px
139 3.589966 2 S px 5 2.325152 1 Fe s
80 2.276446 1 Fe fxxx 39 -2.137199 1 Fe dyy
41 -2.137199 1 Fe dzz 136 -1.821612 2 S px
33 -1.632168 1 Fe dyy 35 -1.632168 1 Fe dzz
Vector 84 Occ=0.000000D+00 E= 1.913443D+00
MO Center= 1.4D+00, 5.0D-13, 3.6D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.954169 2 S dyy 150 -0.954169 2 S dzz
154 -0.606174 2 S dyy 156 0.606174 2 S dzz
73 0.182144 1 Fe fxyy 75 -0.182144 1 Fe fxzz
108 -0.159644 1 Fe gxxyy 110 0.159644 1 Fe gxxzz
83 0.116814 1 Fe fxyy 85 -0.116814 1 Fe fxzz
Vector 85 Occ=0.000000D+00 E= 1.913443D+00
MO Center= 1.4D+00, 5.0D-13, 3.6D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.908338 2 S dyz 155 -1.212347 2 S dyz
74 0.364287 1 Fe fxyz 109 -0.319289 1 Fe gxxyz
84 0.233628 1 Fe fxyz 52 0.137402 1 Fe dyz
94 0.033590 1 Fe gxxyz 34 0.031463 1 Fe dyz
Vector 86 Occ=0.000000D+00 E= 2.063763D+00
MO Center= -2.9D-01, 3.0D-11, 3.1D-11, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 11.383408 1 Fe s 36 -11.018556 1 Fe dxx
7 10.889316 1 Fe s 30 -10.220178 1 Fe dxx
39 -9.163318 1 Fe dyy 41 -9.163318 1 Fe dzz
33 -8.477844 1 Fe dyy 35 -8.477844 1 Fe dzz
48 -5.233766 1 Fe dxx 4 5.205472 1 Fe s
Vector 87 Occ=0.000000D+00 E= 2.069119D+00
MO Center= 1.3D+00, -2.7D-11, -3.1D-11, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.443382 2 S dxz 146 1.276244 2 S dxy
153 -1.242252 2 S dxz 17 -1.123996 1 Fe pz
152 -1.098405 2 S dxy 16 -0.993842 1 Fe py
20 0.807424 1 Fe pz 19 0.713927 1 Fe py
32 -0.556021 1 Fe dxz 107 0.533584 1 Fe gxxxz
Vector 88 Occ=0.000000D+00 E= 2.069119D+00
MO Center= 1.3D+00, -1.6D-12, 1.4D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.443382 2 S dxy 147 -1.276244 2 S dxz
152 -1.242252 2 S dxy 16 -1.123996 1 Fe py
153 1.098405 2 S dxz 17 0.993842 1 Fe pz
19 0.807424 1 Fe py 20 -0.713927 1 Fe pz
31 -0.556021 1 Fe dxy 106 0.533584 1 Fe gxxxy
Vector 89 Occ=0.000000D+00 E= 2.241234D+00
MO Center= 3.8D-01, -7.8D-12, -7.5D-12, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.899510 1 Fe s 39 -7.403511 1 Fe dyy
41 -7.403511 1 Fe dzz 33 -6.623855 1 Fe dyy
35 -6.623855 1 Fe dzz 7 6.391212 1 Fe s
4 4.446246 1 Fe s 6 -4.357012 1 Fe s
36 -3.799228 1 Fe dxx 125 -3.685846 2 S s
Vector 90 Occ=0.000000D+00 E= 2.250453D+00
MO Center= -8.9D-01, -1.7D-12, -1.5D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.069959 1 Fe dyz 40 3.746407 1 Fe dyz
116 -3.656838 1 Fe gyyyz 118 -3.656838 1 Fe gyzzz
109 -3.514125 1 Fe gxxyz 52 -1.141508 1 Fe dyz
46 0.811299 1 Fe dyz 94 -0.661643 1 Fe gxxyz
101 -0.642184 1 Fe gyyyz 103 -0.642184 1 Fe gyzzz
Vector 91 Occ=0.000000D+00 E= 2.250456D+00
MO Center= -8.9D-01, -1.7D-12, -1.5D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.534980 1 Fe dyy 35 -2.534980 1 Fe dzz
39 1.873204 1 Fe dyy 41 -1.873204 1 Fe dzz
115 -1.828419 1 Fe gyyyy 119 1.828419 1 Fe gzzzz
108 -1.757063 1 Fe gxxyy 110 1.757063 1 Fe gxxzz
51 -0.570755 1 Fe dyy 53 0.570755 1 Fe dzz
Vector 92 Occ=0.000000D+00 E= 2.296323D+00
MO Center= -9.1D-01, 3.3D-11, 2.3D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.211365 1 Fe dxy 37 3.150535 1 Fe dxy
106 -3.006046 1 Fe gxxxy 111 -2.989739 1 Fe gxyyy
113 -2.989738 1 Fe gxyzz 32 2.969205 1 Fe dxz
38 2.221271 1 Fe dxz 107 -2.119400 1 Fe gxxxz
112 -2.107902 1 Fe gxyyz 114 -2.107903 1 Fe gxzzz
Vector 93 Occ=0.000000D+00 E= 2.296323D+00
MO Center= -9.1D-01, -5.6D-12, 4.7D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.211365 1 Fe dxz 38 3.150535 1 Fe dxz
107 -3.006046 1 Fe gxxxz 112 -2.989738 1 Fe gxyyz
114 -2.989739 1 Fe gxzzz 31 -2.969205 1 Fe dxy
37 -2.221271 1 Fe dxy 106 2.119400 1 Fe gxxxy
111 2.107903 1 Fe gxyyy 113 2.107902 1 Fe gxyzz
Vector 94 Occ=0.000000D+00 E= 2.343355D+00
MO Center= -8.5D-01, 1.5D-12, 1.4D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.757041 1 Fe fyzz 88 -1.448526 1 Fe fyzz
76 -0.919007 1 Fe fyyy 86 0.482844 1 Fe fyyy
113 -0.152516 1 Fe gxyzz 68 0.149803 1 Fe fyzz
77 0.113105 1 Fe fyyz 87 -0.059424 1 Fe fyyz
111 0.050845 1 Fe gxyyy 66 -0.049934 1 Fe fyyy
Vector 95 Occ=0.000000D+00 E= 2.343355D+00
MO Center= -8.5D-01, 1.5D-12, 1.4D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.757041 1 Fe fyyz 87 -1.448526 1 Fe fyyz
79 -0.919007 1 Fe fzzz 89 0.482844 1 Fe fzzz
112 -0.152516 1 Fe gxyyz 67 0.149803 1 Fe fyyz
78 -0.113105 1 Fe fyzz 88 0.059424 1 Fe fyzz
114 0.050845 1 Fe gxzzz 69 -0.049934 1 Fe fzzz
Vector 96 Occ=0.000000D+00 E= 2.388825D+00
MO Center= -7.8D-01, 1.3D-12, 1.0D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.244364 1 Fe fxyy 75 -2.244364 1 Fe fxzz
83 -1.216283 1 Fe fxyy 85 1.216283 1 Fe fxzz
33 -0.226705 1 Fe dyy 35 0.226705 1 Fe dzz
115 0.177283 1 Fe gyyyy 119 -0.177283 1 Fe gzzzz
39 -0.163379 1 Fe dyy 41 0.163379 1 Fe dzz
Vector 97 Occ=0.000000D+00 E= 2.388825D+00
MO Center= -7.8D-01, 1.3D-12, 9.7D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.488728 1 Fe fxyz 84 -2.432566 1 Fe fxyz
34 -0.453411 1 Fe dyz 116 0.354566 1 Fe gyyyz
118 0.354566 1 Fe gyzzz 40 -0.326759 1 Fe dyz
155 0.258819 2 S dyz 109 0.247576 1 Fe gxxyz
64 0.239728 1 Fe fxyz 149 -0.201946 2 S dyz
Vector 98 Occ=0.000000D+00 E= 2.395614D+00
MO Center= -1.0D+00, -1.1D-11, -1.1D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -3.710452 1 Fe dxx 7 3.384507 1 Fe s
18 3.317947 1 Fe px 36 -3.062157 1 Fe dxx
132 -2.798271 2 S s 105 2.390694 1 Fe gxxxx
117 -1.730054 1 Fe gyyzz 15 -1.544455 1 Fe px
24 1.436643 1 Fe px 83 -1.194931 1 Fe fxyy
Vector 99 Occ=0.000000D+00 E= 2.457616D+00
MO Center= -7.1D-01, 7.7D-13, 1.8D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.615308 1 Fe fxxz 20 2.209246 1 Fe pz
17 -2.107515 1 Fe pz 82 -1.926131 1 Fe fxxz
71 1.092995 1 Fe fxxy 19 0.923293 1 Fe py
16 -0.880777 1 Fe py 81 -0.804973 1 Fe fxxy
107 0.775128 1 Fe gxxxz 77 -0.723546 1 Fe fyyz
Vector 100 Occ=0.000000D+00 E= 2.457616D+00
MO Center= -7.1D-01, 1.0D-12, -3.6D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.615308 1 Fe fxxy 19 2.209246 1 Fe py
16 -2.107515 1 Fe py 81 -1.926131 1 Fe fxxy
72 -1.092995 1 Fe fxxz 20 -0.923293 1 Fe pz
17 0.880777 1 Fe pz 82 0.804973 1 Fe fxxz
106 0.775128 1 Fe gxxxy 76 -0.723558 1 Fe fyyy
Vector 101 Occ=0.000000D+00 E= 2.581287D+00
MO Center= -2.8D-01, 9.4D-13, 8.8D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -10.765911 1 Fe px 15 9.889562 1 Fe px
7 -2.425697 1 Fe s 73 1.968609 1 Fe fxyy
75 1.968609 1 Fe fxzz 132 1.404115 2 S s
30 1.378146 1 Fe dxx 125 -1.206849 2 S s
36 1.188539 1 Fe dxx 80 1.180256 1 Fe fxxx
Vector 102 Occ=0.000000D+00 E= 3.005534D+00
MO Center= -8.4D-01, 3.9D-13, 3.8D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.110625 1 Fe gyyyz 118 -3.110625 1 Fe gyzzz
101 -0.308451 1 Fe gyyyz 103 0.308451 1 Fe gyzzz
Vector 103 Occ=0.000000D+00 E= 3.005534D+00
MO Center= -8.4D-01, 3.9D-13, 3.8D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.664436 1 Fe gyyzz 115 -0.778407 1 Fe gyyyy
119 -0.778407 1 Fe gzzzz 102 -0.462871 1 Fe gyyzz
100 0.077015 1 Fe gyyyy 104 0.077015 1 Fe gzzzz
4 -0.045323 1 Fe s
Vector 104 Occ=0.000000D+00 E= 3.025404D+00
MO Center= -8.3D-01, 6.7D-13, 6.5D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.578282 1 Fe gxyyz 114 -2.192769 1 Fe gxzzz
97 -0.660609 1 Fe gxyyz 113 0.543661 1 Fe gxyzz
99 0.220203 1 Fe gxzzz 111 -0.181221 1 Fe gxyyy
77 0.062850 1 Fe fyyz 98 -0.054596 1 Fe gxyzz
Vector 105 Occ=0.000000D+00 E= 3.025404D+00
MO Center= -8.3D-01, 6.7D-13, 6.5D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.578282 1 Fe gxyzz 111 -2.192769 1 Fe gxyyy
98 -0.660609 1 Fe gxyzz 112 -0.543661 1 Fe gxyyz
96 0.220203 1 Fe gxyyy 114 0.181221 1 Fe gxzzz
78 0.062850 1 Fe fyzz 97 0.054596 1 Fe gxyyz
Vector 106 Occ=0.000000D+00 E= 3.037232D+00
MO Center= -8.2D-01, 3.9D-14, -5.9D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.126838 1 Fe gxxyz 116 -1.107395 1 Fe gyyyz
118 -1.107395 1 Fe gyzzz 94 -0.696161 1 Fe gxxyz
155 -0.140103 2 S dyz 101 0.131190 1 Fe gyyyz
103 0.131190 1 Fe gyzzz 149 0.105131 2 S dyz
34 -0.092608 1 Fe dyz 40 -0.071515 1 Fe dyz
Vector 107 Occ=0.000000D+00 E= 3.037232D+00
MO Center= -8.2D-01, 3.9D-14, -6.0D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.563420 1 Fe gxxyy 110 -3.563420 1 Fe gxxzz
115 -0.553698 1 Fe gyyyy 119 0.553698 1 Fe gzzzz
93 -0.348083 1 Fe gxxyy 95 0.348083 1 Fe gxxzz
154 -0.070051 2 S dyy 156 0.070051 2 S dzz
100 0.065596 1 Fe gyyyy 104 -0.065596 1 Fe gzzzz
Vector 108 Occ=0.000000D+00 E= 3.113799D+00
MO Center= -7.8D-01, 1.5D-13, -1.5D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 15.845480 1 Fe pz 17 -12.961990 1 Fe pz
107 3.096111 1 Fe gxxxz 112 -2.584216 1 Fe gxyyz
114 -2.584194 1 Fe gxzzz 87 -1.523905 1 Fe fyyz
89 -1.523906 1 Fe fzzz 72 -1.166187 1 Fe fxxz
14 0.986135 1 Fe pz 82 -0.764128 1 Fe fxxz
Vector 109 Occ=0.000000D+00 E= 3.113799D+00
MO Center= -7.8D-01, 8.0D-14, 1.5D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 15.845480 1 Fe py 16 -12.961990 1 Fe py
106 3.096111 1 Fe gxxxy 111 -2.584194 1 Fe gxyyy
113 -2.584216 1 Fe gxyzz 86 -1.523906 1 Fe fyyy
88 -1.523905 1 Fe fyzz 71 -1.166187 1 Fe fxxy
13 0.986135 1 Fe py 81 -0.764128 1 Fe fxxy
Vector 110 Occ=0.000000D+00 E= 3.133429D+00
MO Center= -5.0D-01, 1.1D-12, 8.5D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 56.771111 1 Fe px 15 -46.310063 1 Fe px
83 -5.333170 1 Fe fxyy 85 -5.333170 1 Fe fxzz
80 -4.338797 1 Fe fxxx 12 3.574265 1 Fe px
70 -3.120715 1 Fe fxxx 21 -2.729255 1 Fe px
73 -2.642012 1 Fe fxyy 75 -2.642012 1 Fe fxzz
Vector 111 Occ=0.000000D+00 E= 3.157449D+00
MO Center= -8.5D-01, -1.0D-14, 1.4D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 69.845964 1 Fe pz 17 -58.194547 1 Fe pz
82 -5.988632 1 Fe fxxz 87 -5.834261 1 Fe fyyz
89 -5.834259 1 Fe fzzz 14 3.932261 1 Fe pz
77 -3.395987 1 Fe fyyz 79 -3.395989 1 Fe fzzz
72 -3.358639 1 Fe fxxz 23 -3.310582 1 Fe pz
Vector 112 Occ=0.000000D+00 E= 3.157449D+00
MO Center= -8.5D-01, 5.5D-13, -1.2D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 69.845964 1 Fe py 16 -58.194547 1 Fe py
81 -5.988632 1 Fe fxxy 86 -5.834259 1 Fe fyyy
88 -5.834261 1 Fe fyzz 13 3.932261 1 Fe py
76 -3.395989 1 Fe fyyy 78 -3.395987 1 Fe fyzz
71 -3.358639 1 Fe fxxy 22 -3.310582 1 Fe py
Vector 113 Occ=0.000000D+00 E= 3.385280D+00
MO Center= -7.5D-01, 4.8D-13, 3.5D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 44.529090 1 Fe px 15 -36.928549 1 Fe px
80 -5.770431 1 Fe fxxx 7 -4.506534 1 Fe s
132 3.839148 2 S s 108 3.629980 1 Fe gxxyy
110 3.629980 1 Fe gxxzz 83 -3.469766 1 Fe fxyy
85 -3.469766 1 Fe fxzz 39 2.531627 1 Fe dyy
Vector 114 Occ=0.000000D+00 E= 3.787083D+00
MO Center= 1.1D+00, -6.4D-14, -6.2D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 12.417331 1 Fe px 125 -9.148161 2 S s
15 -8.022441 1 Fe px 124 -7.022589 2 S s
132 5.653786 2 S s 7 -4.237253 1 Fe s
154 3.613880 2 S dyy 156 3.613880 2 S dzz
151 3.254363 2 S dxx 123 3.003667 2 S s
Vector 115 Occ=0.000000D+00 E= 4.949059D+00
MO Center= -8.6D-01, 5.6D-14, 1.8D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.423121 1 Fe s 36 8.004787 1 Fe dxx
39 7.956418 1 Fe dyy 41 7.956418 1 Fe dzz
30 7.251748 1 Fe dxx 33 7.198862 1 Fe dyy
35 7.198862 1 Fe dzz 48 5.221453 1 Fe dxx
51 5.149600 1 Fe dyy 53 5.149600 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.485163D+00
MO Center= -8.4D-01, -2.3D-13, -2.0D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.407542 1 Fe gyyyz 118 3.407542 1 Fe gyzzz
109 3.377005 1 Fe gxxyz 34 -2.714798 1 Fe dyz
40 -2.053539 1 Fe dyz 46 2.046419 1 Fe dyz
52 0.534748 1 Fe dyz 101 -0.275865 1 Fe gyyyz
103 -0.275865 1 Fe gyzzz 94 -0.216807 1 Fe gxxyz
Vector 117 Occ=0.000000D+00 E= 6.485166D+00
MO Center= -8.4D-01, -2.2D-13, -1.9D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.703771 1 Fe gyyyy 119 -1.703771 1 Fe gzzzz
108 1.688502 1 Fe gxxyy 110 -1.688502 1 Fe gxxzz
33 -1.357399 1 Fe dyy 35 1.357399 1 Fe dzz
39 -1.026770 1 Fe dyy 41 1.026770 1 Fe dzz
45 1.023210 1 Fe dyy 47 -1.023210 1 Fe dzz
Vector 118 Occ=0.000000D+00 E= 6.539207D+00
MO Center= -8.5D-01, 1.9D-12, 9.1D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.143041 1 Fe gxyyy 113 3.143042 1 Fe gxyzz
106 3.085638 1 Fe gxxxy 31 -2.530017 1 Fe dxy
37 -1.946322 1 Fe dxy 43 1.820887 1 Fe dxy
112 1.493217 1 Fe gxyyz 114 1.493217 1 Fe gxzzz
107 1.465945 1 Fe gxxxz 32 -1.201977 1 Fe dxz
Vector 119 Occ=0.000000D+00 E= 6.539207D+00
MO Center= -8.5D-01, -3.5D-13, 7.1D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.143042 1 Fe gxyyz 114 3.143041 1 Fe gxzzz
107 3.085638 1 Fe gxxxz 32 -2.530017 1 Fe dxz
38 -1.946322 1 Fe dxz 44 1.820887 1 Fe dxz
111 -1.493217 1 Fe gxyyy 113 -1.493217 1 Fe gxyzz
106 -1.465945 1 Fe gxxxy 31 1.201977 1 Fe dxy
Vector 120 Occ=0.000000D+00 E= 6.612724D+00
MO Center= -8.2D-01, -8.3D-13, -8.2D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -3.592568 1 Fe px 15 3.444386 1 Fe px
105 -2.273705 1 Fe gxxxx 117 2.098006 1 Fe gyyzz
30 1.964652 1 Fe dxx 36 1.614324 1 Fe dxx
108 -1.479717 1 Fe gxxyy 110 -1.479717 1 Fe gxxzz
33 -1.177872 1 Fe dyy 35 -1.177872 1 Fe dzz
Vector 121 Occ=0.000000D+00 E= 7.049958D+00
MO Center= -8.4D-01, 6.3D-13, 2.1D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.295650 1 Fe py 13 9.609878 1 Fe py
71 -8.000378 1 Fe fxxy 76 -8.008612 1 Fe fyyy
78 -8.008611 1 Fe fyzz 22 6.853698 1 Fe py
81 -4.867074 1 Fe fxxy 86 -4.851754 1 Fe fyyy
88 -4.851755 1 Fe fyzz 20 -1.635610 1 Fe pz
Vector 122 Occ=0.000000D+00 E= 7.049958D+00
MO Center= -8.4D-01, 3.5D-13, 6.7D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.295650 1 Fe pz 14 9.609878 1 Fe pz
72 -8.000378 1 Fe fxxz 77 -8.008611 1 Fe fyyz
79 -8.008612 1 Fe fzzz 23 6.853698 1 Fe pz
82 -4.867074 1 Fe fxxz 87 -4.851755 1 Fe fyyz
89 -4.851754 1 Fe fzzz 19 1.635610 1 Fe py
Vector 123 Occ=0.000000D+00 E= 7.146799D+00
MO Center= -8.7D-01, 2.5D-13, 1.8D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.619965 1 Fe px 12 10.127150 1 Fe px
70 -8.287124 1 Fe fxxx 73 -8.292723 1 Fe fxyy
75 -8.292723 1 Fe fxzz 21 6.797131 1 Fe px
80 -5.557128 1 Fe fxxx 83 -5.426736 1 Fe fxyy
85 -5.426736 1 Fe fxzz 132 2.136525 2 S s
Vector 124 Occ=0.000000D+00 E= 8.582863D+00
MO Center= -8.4D-01, -1.7D-13, -1.5D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.560830 1 Fe fyzz 78 -1.324080 1 Fe fyzz
66 -0.853573 1 Fe fyyy 88 0.518337 1 Fe fyzz
76 0.441336 1 Fe fyyy 86 -0.172771 1 Fe fyyy
67 -0.118176 1 Fe fyyz 77 0.061103 1 Fe fyyz
98 -0.047882 1 Fe gxyzz 69 0.039390 1 Fe fzzz
Vector 125 Occ=0.000000D+00 E= 8.582863D+00
MO Center= -8.4D-01, -1.7D-13, -1.5D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.560830 1 Fe fyyz 77 -1.324080 1 Fe fyyz
69 -0.853573 1 Fe fzzz 87 0.518337 1 Fe fyyz
79 0.441336 1 Fe fzzz 89 -0.172771 1 Fe fzzz
68 0.118176 1 Fe fyzz 78 -0.061103 1 Fe fyzz
97 -0.047882 1 Fe gxyyz 66 -0.039390 1 Fe fyyy
Vector 126 Occ=0.000000D+00 E= 8.636216D+00
MO Center= -8.4D-01, -1.4D-13, -1.2D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.093846 1 Fe fxyy 65 -2.093846 1 Fe fxzz
73 -1.085402 1 Fe fxyy 75 1.085402 1 Fe fxzz
83 0.434361 1 Fe fxyy 85 -0.434361 1 Fe fxzz
154 -0.025831 2 S dyy 156 0.025831 2 S dzz
Vector 127 Occ=0.000000D+00 E= 8.636222D+00
MO Center= -8.4D-01, -1.4D-13, -1.2D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.187691 1 Fe fxyz 74 -2.170803 1 Fe fxyz
84 0.868721 1 Fe fxyz 155 -0.051663 2 S dyz
94 -0.030827 1 Fe gxxyz
Vector 128 Occ=0.000000D+00 E= 8.669716D+00
MO Center= -8.3D-01, -1.3D-13, -1.1D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.952239 1 Fe fxxy 62 -1.786589 1 Fe fxxz
71 -1.068711 1 Fe fxxy 72 0.978029 1 Fe fxxz
81 0.503372 1 Fe fxxy 66 -0.492983 1 Fe fyyy
68 -0.492877 1 Fe fyzz 82 -0.460660 1 Fe fxxz
67 0.451056 1 Fe fyyz 69 0.451153 1 Fe fzzz
Vector 129 Occ=0.000000D+00 E= 8.669716D+00
MO Center= -8.3D-01, -1.4D-13, -1.3D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.952239 1 Fe fxxz 61 1.786589 1 Fe fxxy
72 -1.068711 1 Fe fxxz 71 -0.978029 1 Fe fxxy
82 0.503372 1 Fe fxxz 67 -0.492877 1 Fe fyyz
69 -0.492983 1 Fe fzzz 81 0.460660 1 Fe fxxy
66 -0.451153 1 Fe fyyy 68 -0.451056 1 Fe fyzz
Vector 130 Occ=0.000000D+00 E= 8.711156D+00
MO Center= -8.2D-01, -1.4D-13, -1.3D-13, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.162007 1 Fe px 18 -1.672919 1 Fe px
63 -1.628560 1 Fe fxyy 65 -1.628560 1 Fe fxzz
60 1.075417 1 Fe fxxx 73 0.870785 1 Fe fxyy
75 0.870785 1 Fe fxzz 125 -0.703379 2 S s
70 -0.673815 1 Fe fxxx 83 -0.594851 1 Fe fxyy
Vector 131 Occ=0.000000D+00 E= 9.308548D+00
MO Center= -8.4D-01, 2.2D-13, 2.0D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.220917 1 Fe gyyzz 117 -2.384508 1 Fe gyyzz
100 -0.869658 1 Fe gyyyy 104 -0.869658 1 Fe gzzzz
115 0.398459 1 Fe gyyyy 119 0.398459 1 Fe gzzzz
4 0.039392 1 Fe s
Vector 132 Occ=0.000000D+00 E= 9.308550D+00
MO Center= -8.4D-01, 2.2D-13, 2.0D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.480117 1 Fe gyyyz 103 -3.480117 1 Fe gyzzz
116 -1.590713 1 Fe gyyyz 118 1.590713 1 Fe gyzzz
Vector 133 Occ=0.000000D+00 E= 9.348071D+00
MO Center= -8.4D-01, 1.6D-13, 1.4D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.377751 1 Fe gxyzz 113 -3.364968 1 Fe gxyzz
96 -2.460693 1 Fe gxyyy 111 1.122342 1 Fe gxyyy
97 0.199006 1 Fe gxyyz 112 -0.090766 1 Fe gxyyz
99 -0.066374 1 Fe gxzzz 114 0.030274 1 Fe gxzzz
Vector 134 Occ=0.000000D+00 E= 9.348071D+00
MO Center= -8.4D-01, 1.6D-13, 1.4D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.377751 1 Fe gxyyz 112 -3.364968 1 Fe gxyyz
99 -2.460693 1 Fe gxzzz 114 1.122342 1 Fe gxzzz
98 -0.199006 1 Fe gxyzz 113 0.090766 1 Fe gxyzz
96 0.066374 1 Fe gxyyy 111 -0.030274 1 Fe gxyyy
Vector 135 Occ=0.000000D+00 E= 9.359936D+00
MO Center= -8.4D-01, 1.7D-13, 1.5D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.889655 1 Fe gxxyz 109 -3.631077 1 Fe gxxyz
101 -1.318648 1 Fe gyyyz 103 -1.318648 1 Fe gyzzz
116 0.573922 1 Fe gyyyz 118 0.573922 1 Fe gyzzz
155 0.039076 2 S dyz 34 0.031332 1 Fe dyz
Vector 136 Occ=0.000000D+00 E= 9.359980D+00
MO Center= -8.4D-01, 1.7D-13, 1.5D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.944827 1 Fe gxxyy 95 -3.944827 1 Fe gxxzz
108 -1.815536 1 Fe gxxyy 110 1.815536 1 Fe gxxzz
100 -0.659324 1 Fe gyyyy 104 0.659324 1 Fe gzzzz
115 0.286960 1 Fe gyyyy 119 -0.286960 1 Fe gzzzz
Vector 137 Occ=0.000000D+00 E= 9.391446D+00
MO Center= -8.4D-01, 8.0D-15, -9.7D-15, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.649877 1 Fe gxxxy 92 -2.587730 1 Fe gxxxz
96 -2.019988 1 Fe gxyyy 98 -2.022688 1 Fe gxyzz
97 1.975250 1 Fe gxyyz 99 1.972613 1 Fe gxzzz
106 -1.234345 1 Fe gxxxy 107 1.205396 1 Fe gxxxz
111 0.956138 1 Fe gxyyy 113 0.957368 1 Fe gxyzz
Vector 138 Occ=0.000000D+00 E= 9.391446D+00
MO Center= -8.4D-01, 1.7D-13, 1.7D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.649877 1 Fe gxxxz 91 2.587730 1 Fe gxxxy
97 -2.022688 1 Fe gxyyz 99 -2.019988 1 Fe gxzzz
96 -1.972613 1 Fe gxyyy 98 -1.975250 1 Fe gxyzz
107 -1.234345 1 Fe gxxxz 106 -1.205396 1 Fe gxxxy
112 0.957368 1 Fe gxyyz 114 0.956138 1 Fe gxzzz
Vector 139 Occ=0.000000D+00 E= 9.516087D+00
MO Center= -8.4D-01, 9.3D-14, 7.0D-14, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.089124 1 Fe px 15 -3.671515 1 Fe px
93 -3.623982 1 Fe gxxyy 95 -3.623982 1 Fe gxxzz
108 2.126589 1 Fe gxxyy 110 2.126589 1 Fe gxxzz
90 1.121957 1 Fe gxxxx 80 -0.976527 1 Fe fxxx
7 -0.948847 1 Fe s 102 0.918208 1 Fe gyyzz
Vector 140 Occ=0.000000D+00 E= 1.102087D+01
MO Center= -8.5D-01, 6.1D-14, 1.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.991306 1 Fe s 3 7.989893 1 Fe s
48 6.970953 1 Fe dxx 51 6.912656 1 Fe dyy
53 6.912656 1 Fe dzz 102 -6.340181 1 Fe gyyzz
93 -6.260988 1 Fe gxxyy 95 -6.260988 1 Fe gxxzz
108 -5.660484 1 Fe gxxyy 110 -5.660484 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.213000D+01
MO Center= 1.4D+00, -3.1D-15, 2.3D-18, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.164598 2 S s 125 4.272733 2 S s
122 -3.185303 2 S s 132 -2.766307 2 S s
145 -2.460562 2 S dxx 148 -2.451565 2 S dyy
150 -2.451565 2 S dzz 7 2.085323 1 Fe s
154 -1.890598 2 S dyy 156 -1.890598 2 S dzz
Vector 142 Occ=0.000000D+00 E= 1.716032D+01
MO Center= 1.4D+00, 2.6D-14, 7.4D-15, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.333175 2 S py 127 -1.173308 2 S py
137 -0.926299 2 S py 140 0.587197 2 S py
143 -0.403658 2 S py 131 0.346602 2 S pz
128 -0.305039 2 S pz 134 0.283326 2 S py
138 -0.240821 2 S pz 43 -0.236885 1 Fe dxy
Vector 143 Occ=0.000000D+00 E= 1.716032D+01
MO Center= 1.4D+00, -2.0D-15, 1.2D-14, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.333175 2 S pz 128 -1.173308 2 S pz
138 -0.926299 2 S pz 141 0.587197 2 S pz
144 -0.403658 2 S pz 130 -0.346602 2 S py
127 0.305039 2 S py 135 0.283326 2 S pz
137 0.240821 2 S py 44 -0.236885 1 Fe dxz
Vector 144 Occ=0.000000D+00 E= 1.740944D+01
MO Center= 1.4D+00, -4.6D-14, -4.7D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.394229 2 S px 126 -1.204562 2 S px
136 -1.111145 2 S px 139 1.092131 2 S px
6 -1.083902 1 Fe s 12 0.956432 1 Fe px
15 0.819329 1 Fe px 3 -0.804199 1 Fe s
45 -0.741330 1 Fe dyy 47 -0.741330 1 Fe dzz
Vector 145 Occ=0.000000D+00 E= 1.823562D+01
MO Center= -8.5D-01, -2.9D-13, -4.1D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.156625 1 Fe py 13 9.102193 1 Fe py
71 -4.318119 1 Fe fxxy 76 -4.321814 1 Fe fyyy
78 -4.321813 1 Fe fyzz 16 -4.163650 1 Fe py
61 -3.220990 1 Fe fxxy 66 -3.216483 1 Fe fyyy
68 -3.216483 1 Fe fyzz 22 2.466187 1 Fe py
Vector 146 Occ=0.000000D+00 E= 1.823562D+01
MO Center= -8.5D-01, -1.5D-13, -4.0D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.156625 1 Fe pz 14 9.102193 1 Fe pz
72 -4.318119 1 Fe fxxz 77 -4.321813 1 Fe fyyz
79 -4.321814 1 Fe fzzz 17 -4.163650 1 Fe pz
62 -3.220990 1 Fe fxxz 67 -3.216483 1 Fe fyyz
69 -3.216483 1 Fe fzzz 23 2.466187 1 Fe pz
Vector 147 Occ=0.000000D+00 E= 1.833100D+01
MO Center= -8.3D-01, -4.0D-13, -4.2D-13, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.990108 1 Fe px 12 9.422340 1 Fe px
70 -4.503655 1 Fe fxxx 73 -4.491660 1 Fe fxyy
75 -4.491660 1 Fe fxzz 15 -4.300352 1 Fe px
60 -3.248073 1 Fe fxxx 63 -3.252176 1 Fe fxyy
65 -3.252176 1 Fe fxzz 80 -2.721562 1 Fe fxxx
Vector 148 Occ=0.000000D+00 E= 1.871522D+01
MO Center= -8.4D-01, 1.3D-13, 1.1D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.004411 1 Fe dyz 46 -14.870233 1 Fe dyz
94 -12.011739 1 Fe gxxyz 101 -12.008253 1 Fe gyyyz
103 -12.008253 1 Fe gyzzz 109 -9.593940 1 Fe gxxyz
116 -9.596025 1 Fe gyyyz 118 -9.596025 1 Fe gyzzz
40 -2.277254 1 Fe dyz 52 -0.667110 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.871523D+01
MO Center= -8.4D-01, 1.2D-13, 1.1D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.002206 1 Fe dyy 35 -9.002206 1 Fe dzz
45 -7.435116 1 Fe dyy 47 7.435116 1 Fe dzz
93 -6.005870 1 Fe gxxyy 95 6.005870 1 Fe gxxzz
100 -6.004127 1 Fe gyyyy 104 6.004127 1 Fe gzzzz
108 -4.796970 1 Fe gxxyy 110 4.796970 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.882495D+01
MO Center= -8.4D-01, 1.0D-12, 7.3D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.102106 1 Fe dxy 43 -14.825995 1 Fe dxy
91 -12.020724 1 Fe gxxxy 96 -11.980692 1 Fe gxyyy
98 -11.980692 1 Fe gxyzz 111 -9.685500 1 Fe gxyyy
113 -9.685501 1 Fe gxyzz 106 -9.623263 1 Fe gxxxy
37 -2.146407 1 Fe dxy 32 1.479083 1 Fe dxz
Vector 151 Occ=0.000000D+00 E= 1.882495D+01
MO Center= -8.4D-01, -7.8D-14, 8.7D-13, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.102106 1 Fe dxz 44 -14.825995 1 Fe dxz
92 -12.020724 1 Fe gxxxz 97 -11.980692 1 Fe gxyyz
99 -11.980692 1 Fe gxzzz 112 -9.685501 1 Fe gxyyz
114 -9.685500 1 Fe gxzzz 107 -9.623263 1 Fe gxxxz
38 -2.146407 1 Fe dxz 31 -1.479083 1 Fe dxy
Vector 152 Occ=0.000000D+00 E= 1.906290D+01
MO Center= -8.6D-01, 2.9D-13, 3.5D-13, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 35.549805 1 Fe s 33 -26.786195 1 Fe dyy
35 -26.786195 1 Fe dzz 5 26.488248 1 Fe s
30 -22.146896 1 Fe dxx 6 17.413967 1 Fe s
7 12.289395 1 Fe s 45 12.024762 1 Fe dyy
47 12.024762 1 Fe dzz 4 -9.529436 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.920210D+01
MO Center= -7.9D-01, -8.3D-14, -8.3D-14, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 17.993943 1 Fe dxx 42 -11.518507 1 Fe dxx
3 -10.452054 1 Fe s 90 -7.782057 1 Fe gxxxx
5 -6.984983 1 Fe s 105 -6.807428 1 Fe gxxxx
6 -5.671867 1 Fe s 108 -5.381765 1 Fe gxxyy
110 -5.381765 1 Fe gxxzz 18 -5.224911 1 Fe px
Vector 154 Occ=0.000000D+00 E= 6.124497D+01
MO Center= -8.5D-01, 2.5D-15, 1.1D-14, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.199981 1 Fe s 30 -44.197791 1 Fe dxx
33 -44.071073 1 Fe dyy 35 -44.071073 1 Fe dzz
5 36.274630 1 Fe s 2 29.186844 1 Fe s
4 -24.332355 1 Fe s 6 20.244583 1 Fe s
7 16.333458 1 Fe s 51 12.096989 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.945791D+02
MO Center= 1.4D+00, -1.0D-17, -8.8D-18, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.949852 2 S s 122 -1.739036 2 S s
120 -1.553701 2 S s 124 1.177332 2 S s
125 0.995212 2 S s 123 0.849834 2 S s
132 -0.660397 2 S s 145 -0.594428 2 S dxx
148 -0.593329 2 S dyy 150 -0.593329 2 S dzz
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566539D+02
MO Center= -8.4D-01, -5.5D-17, -5.0D-17, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987064 1 Fe s 2 -0.166840 1 Fe s
3 0.030462 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926608D+01
MO Center= 1.4D+00, 4.2D-18, 1.4D-17, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654065 2 S s 120 0.411131 2 S s
Vector 3 Occ=1.000000D+00 E=-3.036043D+01
MO Center= -8.4D-01, -4.1D-14, -3.7D-14, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.978754 1 Fe s 1 0.178994 1 Fe s
5 0.055158 1 Fe s 4 -0.050737 1 Fe s
3 0.026088 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.619679D+01
MO Center= -8.4D-01, -7.3D-15, 1.1D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.837361 1 Fe pz 10 -0.545964 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.619679D+01
MO Center= -8.4D-01, 4.1D-14, 2.7D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.837361 1 Fe py 11 0.545964 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.618829D+01
MO Center= -8.4D-01, -2.4D-15, -1.8D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.999583 1 Fe px 15 -0.026260 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.244426D+00
MO Center= 1.4D+00, -9.9D-15, 1.6D-15, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588346 2 S s 122 0.523752 2 S s
121 -0.321400 2 S s 120 -0.119634 2 S s
124 0.029473 2 S s
Vector 8 Occ=1.000000D+00 E=-6.177559D+00
MO Center= 1.4D+00, 5.5D-15, 9.6D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.709209 2 S px 126 0.377361 2 S px
136 0.057183 2 S px
Vector 9 Occ=1.000000D+00 E=-6.174104D+00
MO Center= 1.4D+00, 2.1D-15, -9.2D-17, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.709136 2 S py 127 0.376513 2 S py
137 0.056423 2 S py 131 -0.029123 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.174104D+00
MO Center= 1.4D+00, -5.8D-16, -1.4D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.709136 2 S pz 128 0.376513 2 S pz
138 0.056423 2 S pz 130 0.029123 2 S py
Vector 11 Occ=1.000000D+00 E=-3.684431D+00
MO Center= -8.5D-01, -3.8D-13, -3.5D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.830280 1 Fe s 4 -0.237416 1 Fe s
6 -0.083546 1 Fe s 33 0.073301 1 Fe dyy
35 0.073301 1 Fe dzz 30 0.064620 1 Fe dxx
5 0.055810 1 Fe s 2 -0.049351 1 Fe s
48 0.038327 1 Fe dxx 51 0.037434 1 Fe dyy
Vector 12 Occ=1.000000D+00 E=-2.434910D+00
MO Center= -8.5D-01, -1.1D-13, 1.6D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.822277 1 Fe pz 13 -0.587131 1 Fe py
20 0.158537 1 Fe pz 17 -0.143295 1 Fe pz
19 -0.113200 1 Fe py 16 0.102317 1 Fe py
Vector 13 Occ=1.000000D+00 E=-2.434910D+00
MO Center= -8.5D-01, 4.3D-13, 3.1D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.822277 1 Fe py 14 0.587131 1 Fe pz
19 0.158537 1 Fe py 16 -0.143295 1 Fe py
20 0.113200 1 Fe pz 17 -0.102317 1 Fe pz
Vector 14 Occ=1.000000D+00 E=-2.431644D+00
MO Center= -8.4D-01, -6.0D-14, -2.1D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.012718 1 Fe px 18 0.234582 1 Fe px
15 -0.204263 1 Fe px
Vector 15 Occ=1.000000D+00 E=-8.689281D-01
MO Center= 1.2D+00, -2.0D-12, -2.5D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.684540 2 S s 123 -0.352681 2 S s
125 0.280922 2 S s 122 -0.220628 2 S s
18 0.101670 1 Fe px 121 0.101811 2 S s
30 0.096908 1 Fe dxx 151 0.078921 2 S dxx
15 -0.051877 1 Fe px 3 -0.049434 1 Fe s
Vector 16 Occ=1.000000D+00 E=-5.288701D-01
MO Center= 1.1D+00, -1.4D-12, -2.0D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.489053 2 S px 30 -0.307220 1 Fe dxx
136 0.255853 2 S px 125 0.190118 2 S s
18 -0.183817 1 Fe px 129 -0.176668 2 S px
142 0.170992 2 S px 124 0.155409 2 S s
4 -0.113236 1 Fe s 3 0.108903 1 Fe s
Vector 17 Occ=1.000000D+00 E=-4.882088D-01
MO Center= -2.2D-01, -5.6D-15, -1.3D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.202086 1 Fe dxz 31 -0.758969 1 Fe dxy
141 0.243144 2 S pz 140 -0.153516 2 S py
50 0.142259 1 Fe dxz 38 0.114641 1 Fe dxz
138 0.114909 2 S pz 144 0.098966 2 S pz
49 -0.089819 1 Fe dxy 131 -0.082186 2 S pz
Vector 18 Occ=1.000000D+00 E=-4.882088D-01
MO Center= -2.2D-01, 3.3D-13, 1.3D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.202086 1 Fe dxy 32 0.758969 1 Fe dxz
140 0.243144 2 S py 141 0.153516 2 S pz
49 0.142259 1 Fe dxy 37 0.114641 1 Fe dxy
137 0.114909 2 S py 143 0.098966 2 S py
50 0.089819 1 Fe dxz 130 -0.082186 2 S py
Vector 19 Occ=0.000000D+00 E=-3.563176D-01
MO Center= 6.3D-01, -2.0D-12, -1.4D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.744061 1 Fe dxz 31 -0.555222 1 Fe dxy
141 -0.393054 2 S pz 140 0.293299 2 S py
144 -0.252311 2 S pz 143 0.188276 2 S py
138 -0.185020 2 S pz 137 0.138063 2 S py
131 0.129420 2 S pz 17 -0.115859 1 Fe pz
Vector 20 Occ=0.000000D+00 E=-3.563176D-01
MO Center= 6.3D-01, -4.5D-12, -3.7D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.744061 1 Fe dxy 32 0.555222 1 Fe dxz
140 -0.393054 2 S py 141 -0.293299 2 S pz
143 -0.252311 2 S py 144 -0.188276 2 S pz
137 -0.185020 2 S py 138 -0.138063 2 S pz
130 0.129420 2 S py 16 -0.115859 1 Fe py
Vector 21 Occ=0.000000D+00 E=-3.129379D-01
MO Center= -8.4D-01, -1.1D-12, -1.0D-12, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.835617 1 Fe dyy 35 -0.835617 1 Fe dzz
51 0.126166 1 Fe dyy 53 -0.126166 1 Fe dzz
39 0.071671 1 Fe dyy 41 -0.071671 1 Fe dzz
45 0.032467 1 Fe dyy 47 -0.032467 1 Fe dzz
Vector 22 Occ=0.000000D+00 E=-3.129098D-01
MO Center= -8.4D-01, -1.1D-12, -1.0D-12, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.671189 1 Fe dyz 52 0.252366 1 Fe dyz
40 0.143376 1 Fe dyz 46 0.064956 1 Fe dyz
109 0.027904 1 Fe gxxyz
Vector 23 Occ=0.000000D+00 E=-3.125840D-01
MO Center= -1.1D+00, -2.6D-11, -2.6D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.472880 1 Fe dxx 4 -0.294976 1 Fe s
5 -0.256496 1 Fe s 18 0.256585 1 Fe px
33 -0.247464 1 Fe dyy 35 -0.247464 1 Fe dzz
7 -0.213515 1 Fe s 6 0.184973 1 Fe s
139 -0.127100 2 S px 3 0.124685 1 Fe s
Vector 24 Occ=0.000000D+00 E=-2.742713D-01
MO Center= -1.1D+00, -5.9D-11, -5.9D-11, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.766108 1 Fe dxx 15 -0.465226 1 Fe px
33 -0.347708 1 Fe dyy 35 -0.347708 1 Fe dzz
7 0.300087 1 Fe s 132 -0.253427 2 S s
18 0.213656 1 Fe px 142 0.209859 2 S px
139 0.204767 2 S px 48 0.181333 1 Fe dxx
Vector 25 Occ=0.000000D+00 E=-1.782140D-01
MO Center= -8.7D-01, -3.6D-11, -3.4D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.896007 1 Fe py 17 0.674242 1 Fe pz
25 0.413161 1 Fe py 19 -0.369243 1 Fe py
26 0.310902 1 Fe pz 20 -0.277854 1 Fe pz
140 -0.169987 2 S py 143 -0.166242 2 S py
141 -0.127915 2 S pz 144 -0.125097 2 S pz
Vector 26 Occ=0.000000D+00 E=-1.782140D-01
MO Center= -8.7D-01, -2.4D-11, -2.6D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.896007 1 Fe pz 16 -0.674242 1 Fe py
26 0.413161 1 Fe pz 20 -0.369243 1 Fe pz
25 -0.310902 1 Fe py 19 0.277854 1 Fe py
141 -0.169987 2 S pz 144 -0.166242 2 S pz
140 0.127915 2 S py 143 0.125097 2 S py
Vector 27 Occ=0.000000D+00 E=-1.173644D-01
MO Center= 5.1D-01, -1.6D-09, -1.6D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.855933 1 Fe px 7 0.827545 1 Fe s
132 -0.526868 2 S s 15 0.500630 1 Fe px
8 0.450079 1 Fe s 125 -0.423805 2 S s
27 0.314372 1 Fe px 18 -0.262106 1 Fe px
124 -0.257491 2 S s 30 0.252448 1 Fe dxx
Vector 28 Occ=0.000000D+00 E=-9.519504D-02
MO Center= -2.6D+00, -1.6D-08, -1.6D-08, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.279826 1 Fe s 132 0.858971 2 S s
7 -0.829313 1 Fe s 24 -0.523220 1 Fe px
4 -0.368291 1 Fe s 5 -0.346957 1 Fe s
133 -0.325532 2 S px 15 -0.299663 1 Fe px
27 -0.287474 1 Fe px 142 -0.237393 2 S px
Vector 29 Occ=0.000000D+00 E=-7.023438D-02
MO Center= -1.8D-01, 1.4D-08, 1.1D-08, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.822491 1 Fe py 29 0.680029 1 Fe pz
16 -0.542554 1 Fe py 17 -0.448579 1 Fe pz
25 -0.308223 1 Fe py 19 0.282170 1 Fe py
134 0.257218 2 S py 26 -0.254837 1 Fe pz
20 0.233296 1 Fe pz 135 0.212666 2 S pz
Vector 30 Occ=0.000000D+00 E=-7.023438D-02
MO Center= -1.8D-01, -2.2D-09, 5.2D-10, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.822491 1 Fe pz 28 -0.680029 1 Fe py
17 -0.542554 1 Fe pz 16 0.448579 1 Fe py
26 -0.308223 1 Fe pz 20 0.282170 1 Fe pz
135 0.257218 2 S pz 25 0.254837 1 Fe py
19 -0.233296 1 Fe py 134 -0.212666 2 S py
Vector 31 Occ=0.000000D+00 E=-6.187801D-02
MO Center= -8.0D-01, 1.8D-09, 1.8D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.574053 1 Fe dyz 34 -0.313281 1 Fe dyz
52 0.208796 1 Fe dyz 155 0.114354 2 S dyz
84 0.031137 1 Fe fxyz 149 0.026453 2 S dyz
Vector 32 Occ=0.000000D+00 E=-6.187791D-02
MO Center= -8.0D-01, 1.0D-09, 1.0D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.787010 1 Fe dyy 59 -0.787010 1 Fe dzz
33 -0.156624 1 Fe dyy 35 0.156624 1 Fe dzz
51 0.104423 1 Fe dyy 53 -0.104423 1 Fe dzz
154 0.057179 2 S dyy 156 -0.057179 2 S dzz
Vector 33 Occ=0.000000D+00 E=-5.659024D-02
MO Center= 1.1D+00, 9.6D-09, 9.6D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.484513 1 Fe s 132 -4.406909 2 S s
24 1.935873 1 Fe px 133 1.635567 2 S px
57 -1.048242 1 Fe dyy 59 -1.048242 1 Fe dzz
54 0.942074 1 Fe dxx 8 0.676102 1 Fe s
27 0.611444 1 Fe px 15 -0.555591 1 Fe px
Vector 34 Occ=0.000000D+00 E=-4.946293D-02
MO Center= -1.5D+00, -1.5D-08, -1.2D-08, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.519154 1 Fe dxy 56 1.230772 1 Fe dxz
25 0.302169 1 Fe py 143 -0.291645 2 S py
26 0.244808 1 Fe pz 144 -0.236282 2 S pz
49 0.164703 1 Fe dxy 28 -0.163560 1 Fe py
16 0.139884 1 Fe py 140 -0.135635 2 S py
Vector 35 Occ=0.000000D+00 E=-4.946293D-02
MO Center= -1.5D+00, 1.3D-09, -1.6D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.519154 1 Fe dxz 55 -1.230772 1 Fe dxy
26 0.302169 1 Fe pz 144 -0.291645 2 S pz
25 -0.244808 1 Fe py 143 0.236282 2 S py
50 0.164703 1 Fe dxz 29 -0.163560 1 Fe pz
17 0.139884 1 Fe pz 141 -0.135635 2 S pz
Vector 36 Occ=0.000000D+00 E=-4.001865D-02
MO Center= -1.8D+00, 2.3D-08, 2.3D-08, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.833317 1 Fe s 132 -4.682658 2 S s
24 3.174267 1 Fe px 133 2.474225 2 S px
27 -1.352264 1 Fe px 8 1.334774 1 Fe s
57 -1.236504 1 Fe dyy 59 -1.236504 1 Fe dzz
15 0.929040 1 Fe px 4 0.626058 1 Fe s
Vector 37 Occ=0.000000D+00 E=-3.259852D-02
MO Center= 5.7D-02, -2.9D-08, -2.9D-08, r^2= 3.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.317667 1 Fe s 7 -3.696380 1 Fe s
132 3.709287 2 S s 24 -2.813525 1 Fe px
54 -2.606831 1 Fe dxx 133 -1.098620 2 S px
57 -0.936388 1 Fe dyy 59 -0.936388 1 Fe dzz
15 0.822278 1 Fe px 27 0.526002 1 Fe px
Vector 38 Occ=0.000000D+00 E=-9.383345D-03
MO Center= 9.1D-01, 3.5D-08, 2.8D-08, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.385376 2 S py 135 1.902301 2 S pz
55 -1.676257 1 Fe dxy 56 -1.336790 1 Fe dxz
28 -0.843460 1 Fe py 29 -0.672647 1 Fe pz
25 -0.558948 1 Fe py 143 -0.544481 2 S py
26 -0.445752 1 Fe pz 144 -0.434216 2 S pz
Vector 39 Occ=0.000000D+00 E=-9.383345D-03
MO Center= 9.1D-01, -3.1D-09, 3.9D-09, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.385376 2 S pz 134 -1.902301 2 S py
56 -1.676257 1 Fe dxz 55 1.336790 1 Fe dxy
29 -0.843460 1 Fe pz 28 0.672647 1 Fe py
26 -0.558948 1 Fe pz 144 -0.544481 2 S pz
25 0.445752 1 Fe py 143 0.434216 2 S py
Vector 40 Occ=0.000000D+00 E=-3.261117D-03
MO Center= -2.6D-01, -1.8D-08, -1.7D-08, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.993813 1 Fe s 133 -2.221213 2 S px
57 -1.464452 1 Fe dyy 59 -1.464452 1 Fe dzz
24 1.300189 1 Fe px 125 -1.119270 2 S s
7 -0.841559 1 Fe s 15 -0.739750 1 Fe px
142 0.571940 2 S px 51 -0.415760 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 2.879597D-02
MO Center= -5.6D-01, -8.8D-10, -8.9D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.786188 2 S s 7 -12.529913 1 Fe s
24 -7.007965 1 Fe px 15 -3.488960 1 Fe px
54 -3.152955 1 Fe dxx 133 -2.203655 2 S px
18 1.879057 1 Fe px 142 -1.844996 2 S px
27 -1.414160 1 Fe px 4 -1.291262 1 Fe s
Vector 42 Occ=0.000000D+00 E= 3.897324D-02
MO Center= -3.3D-01, -3.4D-09, -2.9D-09, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.060824 1 Fe py 17 2.614454 1 Fe pz
25 -2.456336 1 Fe py 26 -2.098121 1 Fe pz
19 -1.182016 1 Fe py 134 1.166417 2 S py
20 -1.009639 1 Fe pz 135 0.996315 2 S pz
55 -0.862633 1 Fe dxy 56 -0.736832 1 Fe dxz
Vector 43 Occ=0.000000D+00 E= 3.897324D-02
MO Center= -3.3D-01, 2.1D-10, -2.7D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.060824 1 Fe pz 16 -2.614454 1 Fe py
26 -2.456336 1 Fe pz 25 2.098121 1 Fe py
20 -1.182016 1 Fe pz 135 1.166417 2 S pz
19 1.009639 1 Fe py 134 -0.996315 2 S py
56 -0.862633 1 Fe dxz 55 0.736832 1 Fe dxy
Vector 44 Occ=0.000000D+00 E= 8.035770D-02
MO Center= 5.9D-01, 2.0D-10, 2.0D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 25.186238 1 Fe s 132 -17.611827 2 S s
24 9.511327 1 Fe px 133 6.432551 2 S px
57 -4.381341 1 Fe dyy 59 -4.381341 1 Fe dzz
15 -3.356763 1 Fe px 8 2.660679 1 Fe s
5 -2.425681 1 Fe s 125 2.285385 2 S s
Vector 45 Occ=0.000000D+00 E= 1.016261D-01
MO Center= -9.7D-01, -1.6D-07, -1.3D-07, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.992126 1 Fe dxy 49 1.832548 1 Fe dxy
56 -1.613822 1 Fe dxz 134 1.560049 2 S py
50 1.484548 1 Fe dxz 135 1.263796 2 S pz
143 -0.702433 2 S py 31 -0.676631 1 Fe dxy
144 -0.569042 2 S pz 32 -0.548139 1 Fe dxz
Vector 46 Occ=0.000000D+00 E= 1.016261D-01
MO Center= -9.7D-01, 1.4D-08, -1.7D-08, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.992126 1 Fe dxz 50 1.832548 1 Fe dxz
55 1.613822 1 Fe dxy 135 1.560049 2 S pz
49 -1.484548 1 Fe dxy 134 -1.263796 2 S py
144 -0.702433 2 S pz 32 -0.676631 1 Fe dxz
143 0.569042 2 S py 31 0.548139 1 Fe dxy
Vector 47 Occ=0.000000D+00 E= 1.018001D-01
MO Center= -1.1D+00, 1.5D-07, 1.5D-07, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.895680 2 S s 24 -10.950468 1 Fe px
7 -9.636468 1 Fe s 133 -5.323301 2 S px
54 -5.254306 1 Fe dxx 15 4.410890 1 Fe px
8 4.260583 1 Fe s 18 -2.028912 1 Fe px
125 -1.871130 2 S s 57 -1.708710 1 Fe dyy
Vector 48 Occ=0.000000D+00 E= 1.063979D-01
MO Center= -6.8D-01, 2.5D-13, 1.2D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.132789 1 Fe dyy 53 -1.132789 1 Fe dzz
57 -0.764831 1 Fe dyy 59 0.764831 1 Fe dzz
33 -0.497698 1 Fe dyy 35 0.497698 1 Fe dzz
39 -0.203704 1 Fe dyy 41 0.203704 1 Fe dzz
154 0.148284 2 S dyy 156 -0.148284 2 S dzz
Vector 49 Occ=0.000000D+00 E= 1.064024D-01
MO Center= -6.8D-01, 3.6D-11, 3.6D-11, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.265606 1 Fe dyz 58 -1.529634 1 Fe dyz
34 -0.995506 1 Fe dyz 40 -0.407498 1 Fe dyz
155 0.296589 2 S dyz 109 0.204541 1 Fe gxxyz
116 0.188384 1 Fe gyyyz 118 0.188384 1 Fe gyzzz
84 0.124427 1 Fe fxyz 46 -0.088749 1 Fe dyz
Vector 50 Occ=0.000000D+00 E= 1.644669D-01
MO Center= 2.1D-01, 1.8D-09, 1.8D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.804135 1 Fe s 132 -13.213126 2 S s
24 7.675522 1 Fe px 15 6.159988 1 Fe px
18 -4.396885 1 Fe px 142 4.356406 2 S px
125 -3.859213 2 S s 57 -2.679371 1 Fe dyy
59 -2.679371 1 Fe dzz 8 1.948563 1 Fe s
Vector 51 Occ=0.000000D+00 E= 2.136571D-01
MO Center= 1.5D+00, -1.7D-11, 9.1D-11, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.921193 2 S pz 135 2.729242 2 S pz
141 0.898519 2 S pz 143 0.576796 2 S py
134 -0.538895 2 S py 56 -0.521572 1 Fe dxz
29 -0.491152 1 Fe pz 153 -0.475216 2 S dxz
17 0.339515 1 Fe pz 20 -0.302508 1 Fe pz
Vector 52 Occ=0.000000D+00 E= 2.136571D-01
MO Center= 1.5D+00, 1.3D-10, 2.5D-11, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.921193 2 S py 134 2.729242 2 S py
140 0.898519 2 S py 144 -0.576796 2 S pz
135 0.538895 2 S pz 55 -0.521572 1 Fe dxy
28 -0.491152 1 Fe py 152 -0.475216 2 S dxy
16 0.339515 1 Fe py 19 -0.302508 1 Fe py
Vector 53 Occ=0.000000D+00 E= 2.373911D-01
MO Center= 1.2D-01, -3.4D-10, -3.4D-10, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.148173 2 S s 15 -5.750611 1 Fe px
7 -5.155352 1 Fe s 133 -3.537544 2 S px
18 3.270197 1 Fe px 24 -2.744615 1 Fe px
48 -2.508788 1 Fe dxx 8 1.180575 1 Fe s
80 0.851580 1 Fe fxxx 125 -0.839423 2 S s
Vector 54 Occ=0.000000D+00 E= 2.498631D-01
MO Center= 1.0D+00, 2.0D-12, 2.0D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.734692 2 S dyy 156 -0.734692 2 S dzz
51 -0.365304 1 Fe dyy 53 0.365304 1 Fe dzz
83 0.346518 1 Fe fxyy 85 -0.346518 1 Fe fxzz
148 0.154731 2 S dyy 150 -0.154731 2 S dzz
33 0.126823 1 Fe dyy 35 -0.126823 1 Fe dzz
Vector 55 Occ=0.000000D+00 E= 2.498645D-01
MO Center= 1.0D+00, 3.6D-12, 3.6D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.469383 2 S dyz 52 -0.730669 1 Fe dyz
84 0.693002 1 Fe fxyz 149 0.309462 2 S dyz
34 0.253715 1 Fe dyz 58 0.200479 1 Fe dyz
40 0.108710 1 Fe dyz 74 -0.063848 1 Fe fxyz
116 -0.057868 1 Fe gyyyz 118 -0.057868 1 Fe gyzzz
Vector 56 Occ=0.000000D+00 E= 3.046998D-01
MO Center= 1.1D+00, -2.7D-10, -2.7D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.200329 2 S s 15 -6.120225 1 Fe px
24 -3.747120 1 Fe px 125 -3.409161 2 S s
142 -3.098270 2 S px 18 2.950375 1 Fe px
54 -2.749030 1 Fe dxx 7 -2.115458 1 Fe s
48 -1.903352 1 Fe dxx 51 -1.546998 1 Fe dyy
Vector 57 Occ=0.000000D+00 E= 3.375318D-01
MO Center= 6.6D-01, 6.6D-10, 5.5D-10, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.896016 1 Fe py 143 -1.611941 2 S py
17 1.562593 1 Fe pz 134 1.473891 2 S py
49 1.440117 1 Fe dxy 144 -1.328473 2 S pz
135 1.214700 2 S pz 50 1.186866 1 Fe dxz
19 -1.085656 1 Fe py 152 0.982278 2 S dxy
Vector 58 Occ=0.000000D+00 E= 3.375318D-01
MO Center= 6.6D-01, -5.7D-11, 6.0D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.896016 1 Fe pz 144 -1.611941 2 S pz
16 -1.562593 1 Fe py 135 1.473891 2 S pz
50 1.440117 1 Fe dxz 143 1.328473 2 S py
134 -1.214700 2 S py 49 -1.186866 1 Fe dxy
20 -1.085656 1 Fe pz 153 0.982278 2 S dxz
Vector 59 Occ=0.000000D+00 E= 3.789275D-01
MO Center= -7.7D-01, 3.1D-10, 3.1D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 24.632596 1 Fe s 48 -6.831808 1 Fe dxx
51 -6.280191 1 Fe dyy 53 -6.280191 1 Fe dzz
57 -5.344787 1 Fe dyy 59 -5.344787 1 Fe dzz
54 -4.742109 1 Fe dxx 132 -4.740181 2 S s
125 3.695697 2 S s 8 3.636177 1 Fe s
Vector 60 Occ=0.000000D+00 E= 4.130441D-01
MO Center= -7.9D-01, -1.7D-10, 6.1D-11, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.190435 1 Fe py 81 -2.617490 1 Fe fxxy
86 -2.472614 1 Fe fyyy 88 -2.472620 1 Fe fyzz
17 -2.407545 1 Fe pz 25 -2.180551 1 Fe py
19 -2.071145 1 Fe py 13 1.757702 1 Fe py
82 0.876404 1 Fe fxxz 87 0.827898 1 Fe fyyz
Vector 61 Occ=0.000000D+00 E= 4.130441D-01
MO Center= -7.9D-01, -1.1D-10, -3.4D-10, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.190435 1 Fe pz 82 -2.617490 1 Fe fxxz
87 -2.472620 1 Fe fyyz 89 -2.472614 1 Fe fzzz
16 2.407545 1 Fe py 26 -2.180551 1 Fe pz
20 -2.071145 1 Fe pz 14 1.757702 1 Fe pz
81 -0.876404 1 Fe fxxy 86 -0.827896 1 Fe fyyy
Vector 62 Occ=0.000000D+00 E= 4.769219D-01
MO Center= 4.1D-01, -1.0D-10, -1.0D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 17.583477 1 Fe px 132 15.178369 2 S s
125 -12.115964 2 S s 18 -10.388152 1 Fe px
7 -9.070291 1 Fe s 24 -8.206615 1 Fe px
133 -5.220210 2 S px 142 3.186697 2 S px
124 3.055200 2 S s 54 -2.756684 1 Fe dxx
Vector 63 Occ=0.000000D+00 E= 5.607228D-01
MO Center= 2.3D-01, 5.3D-12, 5.2D-12, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.337344 1 Fe s 132 -5.855310 2 S s
24 4.218326 1 Fe px 125 -3.348645 2 S s
18 -2.115317 1 Fe px 142 1.947206 2 S px
80 1.931150 1 Fe fxxx 51 -1.752378 1 Fe dyy
53 -1.752378 1 Fe dzz 83 1.749301 1 Fe fxyy
Vector 64 Occ=0.000000D+00 E= 6.336304D-01
MO Center= -8.4D-01, -1.3D-11, -1.3D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.451865 1 Fe fyyz 89 -0.817445 1 Fe fzzz
77 -0.159111 1 Fe fyyz 88 0.055488 1 Fe fyzz
79 0.052994 1 Fe fzzz 67 0.050271 1 Fe fyyz
Vector 65 Occ=0.000000D+00 E= 6.336304D-01
MO Center= -8.4D-01, -1.3D-11, -1.3D-11, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.451865 1 Fe fyzz 86 -0.817445 1 Fe fyyy
78 -0.159111 1 Fe fyzz 87 -0.055488 1 Fe fyyz
76 0.052994 1 Fe fyyy 68 0.050271 1 Fe fyzz
Vector 66 Occ=0.000000D+00 E= 6.355204D-01
MO Center= -6.9D-01, 1.1D-11, 1.1D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.986144 1 Fe fxyy 85 -1.986144 1 Fe fxzz
154 -0.243295 2 S dyy 156 0.243295 2 S dzz
73 -0.116776 1 Fe fxyy 75 0.116776 1 Fe fxzz
148 -0.074034 2 S dyy 150 0.074034 2 S dzz
39 0.052517 1 Fe dyy 41 -0.052517 1 Fe dzz
Vector 67 Occ=0.000000D+00 E= 6.355256D-01
MO Center= -6.9D-01, 1.1D-11, 1.1D-11, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.972280 1 Fe fxyz 155 -0.486578 2 S dyz
74 -0.233544 1 Fe fxyz 149 -0.148067 2 S dyz
40 0.105307 1 Fe dyz 64 0.082570 1 Fe fxyz
34 0.081716 1 Fe dyz 109 -0.076689 1 Fe gxxyz
116 -0.045264 1 Fe gyyyz 118 -0.045264 1 Fe gyzzz
Vector 68 Occ=0.000000D+00 E= 7.380338D-01
MO Center= -1.0D+00, 3.3D-10, 2.7D-10, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.382117 1 Fe dxy 38 2.731844 1 Fe dxz
31 2.556129 1 Fe dxy 32 2.064667 1 Fe dxz
49 -1.853183 1 Fe dxy 50 -1.496875 1 Fe dxz
111 -1.238124 1 Fe gxyyy 113 -1.238123 1 Fe gxyzz
106 -1.214225 1 Fe gxxxy 112 -1.000072 1 Fe gxyyz
Vector 69 Occ=0.000000D+00 E= 7.380338D-01
MO Center= -1.0D+00, -1.5D-11, 4.4D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.382117 1 Fe dxz 37 -2.731844 1 Fe dxy
32 2.556129 1 Fe dxz 31 -2.064667 1 Fe dxy
50 -1.853183 1 Fe dxz 49 1.496875 1 Fe dxy
112 -1.238123 1 Fe gxyyz 114 -1.238124 1 Fe gxzzz
107 -1.214225 1 Fe gxxxz 111 1.000073 1 Fe gxyyy
Vector 70 Occ=0.000000D+00 E= 7.465868D-01
MO Center= -8.6D-01, -3.4D-12, -3.6D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.166261 1 Fe dyy 41 -2.166261 1 Fe dzz
33 1.616400 1 Fe dyy 35 -1.616400 1 Fe dzz
51 -1.011874 1 Fe dyy 53 1.011874 1 Fe dzz
115 -0.799908 1 Fe gyyyy 119 0.799908 1 Fe gzzzz
108 -0.777369 1 Fe gxxyy 110 0.777369 1 Fe gxxzz
Vector 71 Occ=0.000000D+00 E= 7.465911D-01
MO Center= -8.6D-01, -7.3D-12, -7.4D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.332508 1 Fe dyz 34 3.232741 1 Fe dyz
52 -2.023702 1 Fe dyz 116 -1.599801 1 Fe gyyyz
118 -1.599801 1 Fe gyzzz 109 -1.554740 1 Fe gxxyz
46 0.891532 1 Fe dyz 58 0.671365 1 Fe dyz
94 -0.421173 1 Fe gxxyz 101 -0.410126 1 Fe gyyyz
Vector 72 Occ=0.000000D+00 E= 8.266621D-01
MO Center= -1.2D+00, -3.4D-10, -3.4D-10, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.006788 1 Fe px 7 6.691986 1 Fe s
18 -6.270340 1 Fe px 132 -5.535139 2 S s
24 2.769974 1 Fe px 36 -2.621342 1 Fe dxx
30 -2.118004 1 Fe dxx 48 1.861558 1 Fe dxx
83 -1.782093 1 Fe fxyy 85 -1.782093 1 Fe fxzz
Vector 73 Occ=0.000000D+00 E= 8.311831D-01
MO Center= -2.5D-01, -2.0D-11, 2.4D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 1.917117 1 Fe fxxz 81 -1.602945 1 Fe fxxy
17 1.465973 1 Fe pz 16 -1.225733 1 Fe py
153 0.939419 2 S dxz 152 -0.785470 2 S dxy
20 -0.753825 1 Fe pz 87 -0.749158 1 Fe fyyz
89 -0.749133 1 Fe fzzz 144 -0.690664 2 S pz
Vector 74 Occ=0.000000D+00 E= 8.311831D-01
MO Center= -2.5D-01, 2.9D-10, 2.4D-10, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 1.917117 1 Fe fxxy 82 1.602945 1 Fe fxxz
16 1.465973 1 Fe py 17 1.225733 1 Fe pz
152 0.939419 2 S dxy 153 0.785470 2 S dxz
19 -0.753825 1 Fe py 86 -0.749133 1 Fe fyyy
88 -0.749158 1 Fe fyzz 143 -0.690664 2 S py
Vector 75 Occ=0.000000D+00 E= 9.357818D-01
MO Center= -7.5D-01, -9.6D-12, -8.5D-12, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.637719 1 Fe s 5 10.900886 1 Fe s
36 -9.244692 1 Fe dxx 39 -8.770907 1 Fe dyy
41 -8.770907 1 Fe dzz 48 -8.554367 1 Fe dxx
30 -7.797777 1 Fe dxx 51 -7.810844 1 Fe dyy
53 -7.810844 1 Fe dzz 33 -7.487415 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.124487D+00
MO Center= -1.6D-01, 1.3D-11, 1.3D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 5.341537 1 Fe s 125 -5.258321 2 S s
39 -4.471177 1 Fe dyy 41 -4.471177 1 Fe dzz
7 3.570087 1 Fe s 33 -3.568335 1 Fe dyy
35 -3.568335 1 Fe dzz 6 -3.183571 1 Fe s
83 -2.954971 1 Fe fxyy 85 -2.954971 1 Fe fxzz
Vector 77 Occ=0.000000D+00 E= 1.304176D+00
MO Center= 3.9D-01, 2.8D-11, 2.8D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 28.738382 1 Fe px 15 -23.055339 1 Fe px
125 8.333095 2 S s 132 -4.797175 2 S s
80 -3.838067 1 Fe fxxx 83 -3.446925 1 Fe fxyy
85 -3.446925 1 Fe fxzz 154 -2.822407 2 S dyy
156 -2.822407 2 S dzz 151 -2.525875 2 S dxx
Vector 78 Occ=0.000000D+00 E= 1.318840D+00
MO Center= -8.4D-01, 2.5D-13, -2.3D-11, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 35.959820 1 Fe pz 17 -26.448011 1 Fe pz
82 -5.426039 1 Fe fxxz 87 -5.337281 1 Fe fyyz
89 -5.337236 1 Fe fzzz 14 2.384320 1 Fe pz
23 -1.630193 1 Fe pz 26 -1.358208 1 Fe pz
77 -1.217069 1 Fe fyyz 79 -1.217057 1 Fe fzzz
Vector 79 Occ=0.000000D+00 E= 1.318840D+00
MO Center= -8.4D-01, -2.3D-11, -3.6D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.959820 1 Fe py 16 -26.448011 1 Fe py
81 -5.426039 1 Fe fxxy 86 -5.337236 1 Fe fyyy
88 -5.337281 1 Fe fyzz 13 2.384320 1 Fe py
22 -1.630193 1 Fe py 25 -1.358208 1 Fe py
76 -1.217057 1 Fe fyyy 78 -1.217069 1 Fe fyzz
Vector 80 Occ=0.000000D+00 E= 1.447477D+00
MO Center= 4.0D-01, 1.1D-12, 1.4D-12, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 23.759650 1 Fe px 15 -14.629697 1 Fe px
132 10.673216 2 S s 125 -9.889983 2 S s
7 -9.637690 1 Fe s 80 -5.786119 1 Fe fxxx
24 -5.726649 1 Fe px 83 -4.263268 1 Fe fxyy
85 -4.263268 1 Fe fxzz 151 3.885884 2 S dxx
Vector 81 Occ=0.000000D+00 E= 1.542942D+00
MO Center= 1.4D+00, -8.5D-13, -2.8D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.053358 2 S pz 20 2.032119 1 Fe pz
138 -1.785879 2 S pz 144 -1.683602 2 S pz
17 -1.294565 1 Fe pz 135 1.190977 2 S pz
82 -0.901863 1 Fe fxxz 38 -0.479028 1 Fe dxz
131 0.406735 2 S pz 32 -0.339707 1 Fe dxz
Vector 82 Occ=0.000000D+00 E= 1.542942D+00
MO Center= 1.4D+00, 3.1D-13, -5.3D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.053358 2 S py 19 2.032119 1 Fe py
137 -1.785879 2 S py 143 -1.683602 2 S py
16 -1.294565 1 Fe py 134 1.190977 2 S py
81 -0.901863 1 Fe fxxy 37 -0.479028 1 Fe dxy
130 0.406735 2 S py 31 -0.339707 1 Fe dxy
Vector 83 Occ=0.000000D+00 E= 1.829829D+00
MO Center= 1.1D+00, -3.7D-12, -3.6D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -6.930118 1 Fe px 15 6.476548 1 Fe px
139 3.646226 2 S px 5 2.496116 1 Fe s
80 2.431858 1 Fe fxxx 39 -2.331584 1 Fe dyy
41 -2.331584 1 Fe dzz 33 -1.801353 1 Fe dyy
35 -1.801353 1 Fe dzz 136 -1.808363 2 S px
Vector 84 Occ=0.000000D+00 E= 1.959415D+00
MO Center= 1.4D+00, 1.1D-12, 1.0D-12, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.911022 2 S dyz 155 -1.208440 2 S dyz
74 0.333024 1 Fe fxyz 109 -0.313305 1 Fe gxxyz
84 0.251434 1 Fe fxyz 52 0.137099 1 Fe dyz
94 0.035952 1 Fe gxxyz
Vector 85 Occ=0.000000D+00 E= 1.959415D+00
MO Center= 1.4D+00, 1.1D-12, 1.0D-12, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.955511 2 S dyy 150 -0.955511 2 S dzz
154 -0.604220 2 S dyy 156 0.604220 2 S dzz
73 0.166510 1 Fe fxyy 75 -0.166510 1 Fe fxzz
108 -0.156654 1 Fe gxxyy 110 0.156654 1 Fe gxxzz
83 0.125718 1 Fe fxyy 85 -0.125718 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.092060D+00
MO Center= 1.3D+00, 1.6D-11, 9.4D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.650590 2 S dxy 152 -1.424434 2 S dxy
16 -1.282469 1 Fe py 147 1.000522 2 S dxz
19 0.920856 1 Fe py 153 -0.863435 2 S dxz
17 -0.777382 1 Fe pz 31 -0.601396 1 Fe dxy
106 0.581184 1 Fe gxxxy 20 0.558186 1 Fe pz
Vector 87 Occ=0.000000D+00 E= 2.092060D+00
MO Center= 1.3D+00, -2.3D-12, 3.9D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.650590 2 S dxz 153 -1.424434 2 S dxz
17 -1.282469 1 Fe pz 146 -1.000522 2 S dxy
20 0.920856 1 Fe pz 152 0.863435 2 S dxy
16 0.777382 1 Fe py 32 -0.601396 1 Fe dxz
107 0.581184 1 Fe gxxxz 19 -0.558186 1 Fe py
Vector 88 Occ=0.000000D+00 E= 2.101467D+00
MO Center= -1.8D-01, -1.2D-11, -1.2D-11, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.710045 1 Fe s 36 -10.753393 1 Fe dxx
7 10.417290 1 Fe s 30 -10.040211 1 Fe dxx
39 -8.627512 1 Fe dyy 41 -8.627512 1 Fe dzz
33 -8.001339 1 Fe dyy 35 -8.001339 1 Fe dzz
48 -5.038711 1 Fe dxx 4 4.890530 1 Fe s
Vector 89 Occ=0.000000D+00 E= 2.275695D+00
MO Center= 3.5D-01, -3.9D-12, -3.8D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 9.432754 1 Fe s 39 -7.763350 1 Fe dyy
41 -7.763350 1 Fe dzz 7 7.059678 1 Fe s
33 -6.952446 1 Fe dyy 35 -6.952446 1 Fe dzz
4 4.697741 1 Fe s 36 -4.637000 1 Fe dxx
6 -4.612286 1 Fe s 30 -3.799683 1 Fe dxx
Vector 90 Occ=0.000000D+00 E= 2.350358D+00
MO Center= -8.8D-01, -7.4D-13, -5.6D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.519396 1 Fe dyy 35 -2.519396 1 Fe dzz
108 -1.842362 1 Fe gxxyy 110 1.842362 1 Fe gxxzz
39 1.824165 1 Fe dyy 41 -1.824165 1 Fe dzz
115 -1.811048 1 Fe gyyyy 119 1.811048 1 Fe gzzzz
51 -0.552620 1 Fe dyy 53 0.552620 1 Fe dzz
Vector 91 Occ=0.000000D+00 E= 2.350389D+00
MO Center= -8.8D-01, -1.0D-12, -8.5D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.038781 1 Fe dyz 109 -3.684743 1 Fe gxxyz
40 3.648332 1 Fe dyz 116 -3.622080 1 Fe gyyyz
118 -3.622080 1 Fe gyzzz 52 -1.105231 1 Fe dyz
46 0.770672 1 Fe dyz 101 -0.627223 1 Fe gyyyz
103 -0.627223 1 Fe gyzzz 94 -0.623383 1 Fe gxxyz
Vector 92 Occ=0.000000D+00 E= 2.351101D+00
MO Center= -8.8D-01, 2.6D-11, 1.9D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.126532 1 Fe dxy 32 3.110567 1 Fe dxz
37 3.054171 1 Fe dxy 106 -3.006012 1 Fe gxxxy
111 -2.898853 1 Fe gxyyy 113 -2.898857 1 Fe gxyzz
38 2.302225 1 Fe dxz 107 -2.265923 1 Fe gxxxz
112 -2.185149 1 Fe gxyyz 114 -2.185147 1 Fe gxzzz
Vector 93 Occ=0.000000D+00 E= 2.351101D+00
MO Center= -8.8D-01, -4.6D-12, 2.2D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.126532 1 Fe dxz 31 -3.110567 1 Fe dxy
38 3.054171 1 Fe dxz 107 -3.006012 1 Fe gxxxz
112 -2.898857 1 Fe gxyyz 114 -2.898853 1 Fe gxzzz
37 -2.302225 1 Fe dxy 106 2.265923 1 Fe gxxxy
111 2.185147 1 Fe gxyyy 113 2.185149 1 Fe gxyzz
Vector 94 Occ=0.000000D+00 E= 2.457266D+00
MO Center= -7.9D-01, -9.0D-13, -8.7D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.510057 1 Fe fxyz 84 -2.402755 1 Fe fxyz
34 -0.325431 1 Fe dyz 116 0.247359 1 Fe gyyyz
118 0.247359 1 Fe gyzzz 155 0.248147 2 S dyz
109 0.243451 1 Fe gxxyz 40 -0.229445 1 Fe dyz
64 0.219645 1 Fe fxyz 149 -0.189362 2 S dyz
Vector 95 Occ=0.000000D+00 E= 2.457272D+00
MO Center= -7.9D-01, -8.7D-13, -8.4D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.255028 1 Fe fxyy 75 -2.255028 1 Fe fxzz
83 -1.201373 1 Fe fxyy 85 1.201373 1 Fe fxzz
33 -0.162794 1 Fe dyy 35 0.162794 1 Fe dzz
115 0.123735 1 Fe gyyyy 119 -0.123735 1 Fe gzzzz
154 0.124073 2 S dyy 156 -0.124073 2 S dzz
Vector 96 Occ=0.000000D+00 E= 2.467199D+00
MO Center= -8.5D-01, 3.3D-12, 3.0D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.738136 1 Fe fyyz 87 -1.396539 1 Fe fyyz
79 -0.912792 1 Fe fzzz 89 0.465585 1 Fe fzzz
78 0.396398 1 Fe fyzz 88 -0.202176 1 Fe fyzz
112 -0.132979 1 Fe gxyyz 76 -0.132144 1 Fe fyyy
67 0.130833 1 Fe fyyz 86 0.067402 1 Fe fyyy
Vector 97 Occ=0.000000D+00 E= 2.467199D+00
MO Center= -8.5D-01, 3.3D-12, 3.0D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.738136 1 Fe fyzz 88 -1.396539 1 Fe fyzz
76 -0.912792 1 Fe fyyy 86 0.465585 1 Fe fyyy
77 -0.396398 1 Fe fyyz 87 0.202176 1 Fe fyyz
113 -0.132979 1 Fe gxyzz 79 0.132144 1 Fe fzzz
68 0.130833 1 Fe fyzz 89 -0.067402 1 Fe fzzz
Vector 98 Occ=0.000000D+00 E= 2.483265D+00
MO Center= -1.0D+00, -1.0D-11, -1.0D-11, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -3.398157 1 Fe dxx 18 3.311613 1 Fe px
7 3.005459 1 Fe s 132 -2.875874 2 S s
36 -2.655273 1 Fe dxx 105 2.456494 1 Fe gxxxx
117 -1.864145 1 Fe gyyzz 15 -1.770245 1 Fe px
33 1.525654 1 Fe dyy 35 1.525654 1 Fe dzz
Vector 99 Occ=0.000000D+00 E= 2.534542D+00
MO Center= -7.5D-01, -8.9D-13, 9.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.455426 1 Fe fxxz 71 -1.638198 1 Fe fxxy
82 -1.527005 1 Fe fxxz 81 1.018779 1 Fe fxxy
77 -0.578073 1 Fe fyyz 79 -0.577786 1 Fe fzzz
107 0.547394 1 Fe gxxxz 87 0.470880 1 Fe fyyz
89 0.470730 1 Fe fzzz 76 0.385484 1 Fe fyyy
Vector 100 Occ=0.000000D+00 E= 2.534542D+00
MO Center= -7.5D-01, 5.9D-12, 3.9D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.455426 1 Fe fxxy 72 1.638198 1 Fe fxxz
81 -1.527005 1 Fe fxxy 82 -1.018779 1 Fe fxxz
76 -0.577786 1 Fe fyyy 78 -0.578073 1 Fe fyzz
106 0.547394 1 Fe gxxxy 86 0.470730 1 Fe fyyy
88 0.470880 1 Fe fyzz 77 -0.385676 1 Fe fyyz
Vector 101 Occ=0.000000D+00 E= 2.654215D+00
MO Center= -3.7D-01, -7.1D-13, -7.1D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -10.282609 1 Fe px 15 9.652422 1 Fe px
7 -2.015950 1 Fe s 73 2.003800 1 Fe fxyy
75 2.003800 1 Fe fxzz 125 -1.392993 2 S s
132 1.203144 2 S s 80 1.106353 1 Fe fxxx
30 1.054974 1 Fe dxx 124 -1.022483 2 S s
Vector 102 Occ=0.000000D+00 E= 3.074460D+00
MO Center= -8.3D-01, -3.0D-13, -3.0D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.570511 1 Fe gxyyz 114 -2.190109 1 Fe gxzzz
113 0.733869 1 Fe gxyzz 97 -0.680976 1 Fe gxyyz
111 -0.244616 1 Fe gxyyy 99 0.226993 1 Fe gxzzz
98 -0.076059 1 Fe gxyzz 77 0.055629 1 Fe fyyz
96 0.025353 1 Fe gxyyy
Vector 103 Occ=0.000000D+00 E= 3.074460D+00
MO Center= -8.3D-01, -3.0D-13, -3.0D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.570511 1 Fe gxyzz 111 -2.190109 1 Fe gxyyy
112 -0.733869 1 Fe gxyyz 98 -0.680976 1 Fe gxyzz
114 0.244616 1 Fe gxzzz 96 0.226993 1 Fe gxyyy
97 0.076059 1 Fe gxyyz 78 0.055629 1 Fe fyzz
99 -0.025353 1 Fe gxzzz
Vector 104 Occ=0.000000D+00 E= 3.079349D+00
MO Center= -8.3D-01, 8.2D-13, 7.6D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.054556 1 Fe gxxyz 116 -1.194970 1 Fe gyyyz
118 -1.194970 1 Fe gyzzz 94 -0.736586 1 Fe gxxyz
155 -0.143209 2 S dyz 101 0.120801 1 Fe gyyyz
103 0.120801 1 Fe gyzzz 149 0.106698 2 S dyz
84 0.055483 1 Fe fxyz
Vector 105 Occ=0.000000D+00 E= 3.079349D+00
MO Center= -8.3D-01, 8.1D-13, 7.6D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.527278 1 Fe gxxyy 110 -3.527278 1 Fe gxxzz
115 -0.597474 1 Fe gyyyy 119 0.597474 1 Fe gzzzz
93 -0.368268 1 Fe gxxyy 95 0.368268 1 Fe gxxzz
154 -0.071604 2 S dyy 156 0.071604 2 S dzz
100 0.060401 1 Fe gyyyy 104 -0.060401 1 Fe gzzzz
Vector 106 Occ=0.000000D+00 E= 3.094561D+00
MO Center= -8.4D-01, 7.7D-13, 7.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.117411 1 Fe gyyyz 118 -3.117411 1 Fe gyzzz
101 -0.323359 1 Fe gyyyz 103 0.323359 1 Fe gyzzz
Vector 107 Occ=0.000000D+00 E= 3.094564D+00
MO Center= -8.4D-01, 7.7D-13, 7.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.674616 1 Fe gyyzz 115 -0.780103 1 Fe gyyyy
119 -0.780103 1 Fe gzzzz 102 -0.485229 1 Fe gyyzz
100 0.080744 1 Fe gyyyy 104 0.080744 1 Fe gzzzz
4 -0.045502 1 Fe s
Vector 108 Occ=0.000000D+00 E= 3.164479D+00
MO Center= -7.8D-01, 7.1D-14, -1.1D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 14.168645 1 Fe pz 17 -11.558416 1 Fe pz
107 3.071279 1 Fe gxxxz 112 -2.644108 1 Fe gxyyz
114 -2.644312 1 Fe gxzzz 87 -1.384867 1 Fe fyyz
89 -1.384858 1 Fe fzzz 72 -1.126236 1 Fe fxxz
14 0.907330 1 Fe pz 23 -0.663064 1 Fe pz
Vector 109 Occ=0.000000D+00 E= 3.164479D+00
MO Center= -7.8D-01, -7.1D-14, 5.5D-14, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 14.168645 1 Fe py 16 -11.558416 1 Fe py
106 3.071279 1 Fe gxxxy 111 -2.644312 1 Fe gxyyy
113 -2.644108 1 Fe gxyzz 86 -1.384858 1 Fe fyyy
88 -1.384867 1 Fe fyzz 71 -1.126236 1 Fe fxxy
13 0.907330 1 Fe py 22 -0.663064 1 Fe py
Vector 110 Occ=0.000000D+00 E= 3.176369D+00
MO Center= -5.0D-01, 1.1D-12, 1.1D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 57.129989 1 Fe px 15 -46.555286 1 Fe px
83 -5.376089 1 Fe fxyy 85 -5.376089 1 Fe fxzz
80 -4.405858 1 Fe fxxx 12 3.659115 1 Fe px
70 -3.204980 1 Fe fxxx 21 -2.696765 1 Fe px
73 -2.701154 1 Fe fxyy 75 -2.701154 1 Fe fxzz
Vector 111 Occ=0.000000D+00 E= 3.224311D+00
MO Center= -8.5D-01, -2.5D-14, 7.4D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 69.689624 1 Fe pz 17 -58.005137 1 Fe pz
82 -6.019990 1 Fe fxxz 87 -5.820480 1 Fe fyyz
89 -5.820461 1 Fe fzzz 14 4.011159 1 Fe pz
77 -3.486796 1 Fe fyyz 79 -3.486815 1 Fe fzzz
72 -3.366675 1 Fe fxxz 23 -3.238474 1 Fe pz
Vector 112 Occ=0.000000D+00 E= 3.224311D+00
MO Center= -8.5D-01, 1.4D-12, -1.1D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 69.689624 1 Fe py 16 -58.005137 1 Fe py
81 -6.019990 1 Fe fxxy 86 -5.820461 1 Fe fyyy
88 -5.820480 1 Fe fyzz 13 4.011159 1 Fe py
76 -3.486815 1 Fe fyyy 78 -3.486796 1 Fe fyzz
71 -3.366675 1 Fe fxxy 22 -3.238474 1 Fe py
Vector 113 Occ=0.000000D+00 E= 3.439170D+00
MO Center= -7.3D-01, 7.6D-13, 7.5D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 43.591528 1 Fe px 15 -36.109230 1 Fe px
80 -5.707144 1 Fe fxxx 7 -4.574928 1 Fe s
132 3.893544 2 S s 108 3.613340 1 Fe gxxyy
110 3.613340 1 Fe gxxzz 83 -3.391368 1 Fe fxyy
85 -3.391368 1 Fe fxzz 125 -2.648384 2 S s
Vector 114 Occ=0.000000D+00 E= 3.820141D+00
MO Center= 1.0D+00, -1.3D-13, -1.3D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 12.091128 1 Fe px 125 -9.038557 2 S s
15 -7.752300 1 Fe px 124 -6.974932 2 S s
132 5.560361 2 S s 7 -4.120311 1 Fe s
154 3.568631 2 S dyy 156 3.568631 2 S dzz
151 3.195287 2 S dxx 123 2.979122 2 S s
Vector 115 Occ=0.000000D+00 E= 5.018187D+00
MO Center= -8.6D-01, 2.5D-15, 1.1D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.467430 1 Fe s 36 7.960394 1 Fe dxx
39 7.866526 1 Fe dyy 41 7.866526 1 Fe dzz
30 7.198832 1 Fe dxx 33 7.107443 1 Fe dyy
35 7.107443 1 Fe dzz 48 5.219922 1 Fe dxx
51 5.149411 1 Fe dyy 53 5.149411 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.619743D+00
MO Center= -8.4D-01, -4.6D-13, -3.2D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.691823 1 Fe gxxyy 110 -1.691823 1 Fe gxxzz
115 1.690116 1 Fe gyyyy 119 -1.690116 1 Fe gzzzz
33 -1.344264 1 Fe dyy 35 1.344264 1 Fe dzz
45 1.036931 1 Fe dyy 47 -1.036931 1 Fe dzz
39 -1.009965 1 Fe dyy 41 1.009965 1 Fe dzz
Vector 117 Occ=0.000000D+00 E= 6.619766D+00
MO Center= -8.4D-01, -4.2D-13, -2.8D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.383650 1 Fe gxxyz 116 3.380231 1 Fe gyyyz
118 3.380231 1 Fe gyzzz 34 -2.688524 1 Fe dyz
46 2.073852 1 Fe dyz 40 -2.019942 1 Fe dyz
52 0.526552 1 Fe dyz 94 -0.269683 1 Fe gxxyz
101 -0.254493 1 Fe gyyyz 103 -0.254493 1 Fe gyzzz
Vector 118 Occ=0.000000D+00 E= 6.621215D+00
MO Center= -8.5D-01, 2.0D-12, 1.2D-12, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.948850 1 Fe gxyyy 113 2.948852 1 Fe gxyzz
106 2.898348 1 Fe gxxxy 31 -2.370131 1 Fe dxy
37 -1.816764 1 Fe dxy 112 1.813651 1 Fe gxyyz
114 1.813650 1 Fe gxzzz 107 1.782590 1 Fe gxxxz
43 1.731746 1 Fe dxy 32 -1.457717 1 Fe dxz
Vector 119 Occ=0.000000D+00 E= 6.621215D+00
MO Center= -8.5D-01, -8.6D-14, 5.9D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.948852 1 Fe gxyyz 114 2.948850 1 Fe gxzzz
107 2.898348 1 Fe gxxxz 32 -2.370131 1 Fe dxz
38 -1.816764 1 Fe dxz 111 -1.813650 1 Fe gxyyy
113 -1.813651 1 Fe gxyzz 106 -1.782590 1 Fe gxxxy
44 1.731746 1 Fe dxz 31 1.457717 1 Fe dxy
Vector 120 Occ=0.000000D+00 E= 6.742860D+00
MO Center= -8.2D-01, -5.5D-13, -5.5D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -3.421482 1 Fe px 15 3.383679 1 Fe px
105 -2.226641 1 Fe gxxxx 117 2.131971 1 Fe gyyzz
30 1.867151 1 Fe dxx 36 1.515916 1 Fe dxx
108 -1.413194 1 Fe gxxyy 110 -1.413194 1 Fe gxxzz
33 -1.231879 1 Fe dyy 35 -1.231879 1 Fe dzz
Vector 121 Occ=0.000000D+00 E= 7.147892D+00
MO Center= -8.4D-01, 2.8D-13, 5.9D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.860713 1 Fe pz 14 9.687681 1 Fe pz
72 -8.060256 1 Fe fxxz 77 -8.063806 1 Fe fyyz
79 -8.063795 1 Fe fzzz 23 6.951576 1 Fe pz
82 -4.872640 1 Fe fxxz 87 -4.860419 1 Fe fyyz
89 -4.860423 1 Fe fzzz 17 1.888718 1 Fe pz
Vector 122 Occ=0.000000D+00 E= 7.147892D+00
MO Center= -8.4D-01, 7.0D-13, 2.8D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.860713 1 Fe py 13 9.687681 1 Fe py
71 -8.060256 1 Fe fxxy 76 -8.063795 1 Fe fyyy
78 -8.063806 1 Fe fyzz 22 6.951576 1 Fe py
81 -4.872640 1 Fe fxxy 86 -4.860423 1 Fe fyyy
88 -4.860419 1 Fe fyzz 16 1.888718 1 Fe py
Vector 123 Occ=0.000000D+00 E= 7.217309D+00
MO Center= -8.7D-01, 1.6D-13, 9.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.200127 1 Fe px 12 10.116633 1 Fe px
70 -8.271165 1 Fe fxxx 73 -8.274177 1 Fe fxyy
75 -8.274177 1 Fe fxzz 21 6.822448 1 Fe px
80 -5.527180 1 Fe fxxx 83 -5.397497 1 Fe fxyy
85 -5.397497 1 Fe fxzz 132 2.111618 2 S s
Vector 124 Occ=0.000000D+00 E= 8.760364D+00
MO Center= -8.4D-01, -1.7D-13, -1.6D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.188852 1 Fe fxyz 74 -2.147502 1 Fe fxyz
84 0.857834 1 Fe fxyz 94 -0.054793 1 Fe gxxyz
155 -0.051277 2 S dyz 109 0.025550 1 Fe gxxyz
Vector 125 Occ=0.000000D+00 E= 8.760466D+00
MO Center= -8.4D-01, -1.7D-13, -1.6D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094427 1 Fe fxyy 65 -2.094427 1 Fe fxzz
73 -1.073742 1 Fe fxyy 75 1.073742 1 Fe fxzz
83 0.428913 1 Fe fxyy 85 -0.428913 1 Fe fxzz
93 -0.027329 1 Fe gxxyy 95 0.027329 1 Fe gxxzz
154 -0.025638 2 S dyy 156 0.025638 2 S dzz
Vector 126 Occ=0.000000D+00 E= 8.772481D+00
MO Center= -8.5D-01, -2.1D-13, -1.9D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.561968 1 Fe fyzz 78 -1.304022 1 Fe fyzz
66 -0.855136 1 Fe fyyy 88 0.508855 1 Fe fyzz
76 0.435335 1 Fe fyyy 86 -0.169895 1 Fe fyyy
67 0.091969 1 Fe fyyz 98 -0.079524 1 Fe gxyzz
77 -0.046811 1 Fe fyyz 113 0.031203 1 Fe gxyzz
Vector 127 Occ=0.000000D+00 E= 8.772481D+00
MO Center= -8.5D-01, -2.1D-13, -1.9D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.561968 1 Fe fyyz 77 -1.304022 1 Fe fyyz
69 -0.855136 1 Fe fzzz 87 0.508855 1 Fe fyyz
79 0.435335 1 Fe fzzz 89 -0.169895 1 Fe fzzz
68 -0.091969 1 Fe fyzz 97 -0.079524 1 Fe gxyyz
78 0.046811 1 Fe fyzz 112 0.031203 1 Fe gxyyz
Vector 128 Occ=0.000000D+00 E= 8.819097D+00
MO Center= -8.3D-01, -9.2D-14, -9.0D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.213241 1 Fe fxxz 61 -1.459693 1 Fe fxxy
72 -1.176684 1 Fe fxxz 71 0.776056 1 Fe fxxy
82 0.573166 1 Fe fxxz 67 -0.557807 1 Fe fyyz
69 -0.554111 1 Fe fzzz 81 -0.378019 1 Fe fxxy
68 0.367889 1 Fe fyzz 66 0.365451 1 Fe fyyy
Vector 129 Occ=0.000000D+00 E= 8.819097D+00
MO Center= -8.3D-01, -1.4D-13, -1.1D-13, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.213241 1 Fe fxxy 62 1.459693 1 Fe fxxz
71 -1.176684 1 Fe fxxy 72 -0.776056 1 Fe fxxz
81 0.573166 1 Fe fxxy 68 -0.557807 1 Fe fyzz
66 -0.554111 1 Fe fyyy 82 0.378019 1 Fe fxxz
67 -0.367889 1 Fe fyyz 69 -0.365451 1 Fe fzzz
Vector 130 Occ=0.000000D+00 E= 8.878186D+00
MO Center= -8.2D-01, -1.3D-13, -1.1D-13, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.058205 1 Fe px 63 -1.628758 1 Fe fxyy
65 -1.628758 1 Fe fxzz 18 -1.614795 1 Fe px
60 1.076223 1 Fe fxxx 73 0.883133 1 Fe fxyy
75 0.883133 1 Fe fxzz 125 -0.690886 2 S s
70 -0.639180 1 Fe fxxx 83 -0.571746 1 Fe fxyy
Vector 131 Occ=0.000000D+00 E= 9.446019D+00
MO Center= -8.4D-01, 1.0D-13, 1.1D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.387656 1 Fe gxyzz 113 -3.350640 1 Fe gxyzz
96 -2.450658 1 Fe gxyyy 111 1.111206 1 Fe gxyyy
97 -0.080085 1 Fe gxyyz 112 0.036322 1 Fe gxyyz
68 0.027805 1 Fe fyzz 99 0.026566 1 Fe gxzzz
Vector 132 Occ=0.000000D+00 E= 9.446019D+00
MO Center= -8.4D-01, 1.0D-13, 1.1D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.387656 1 Fe gxyyz 112 -3.350640 1 Fe gxyyz
99 -2.450658 1 Fe gxzzz 114 1.111206 1 Fe gxzzz
98 0.080085 1 Fe gxyzz 113 -0.036322 1 Fe gxyzz
67 0.027805 1 Fe fyyz 96 -0.026566 1 Fe gxyyy
Vector 133 Occ=0.000000D+00 E= 9.458255D+00
MO Center= -8.4D-01, 1.4D-13, 1.1D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.945403 1 Fe gxxyy 95 -3.945403 1 Fe gxxzz
108 -1.788623 1 Fe gxxyy 110 1.788623 1 Fe gxxzz
100 -0.657396 1 Fe gyyyy 104 0.657396 1 Fe gzzzz
115 0.300432 1 Fe gyyyy 119 -0.300432 1 Fe gzzzz
Vector 134 Occ=0.000000D+00 E= 9.458710D+00
MO Center= -8.4D-01, 1.4D-13, 1.1D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.890760 1 Fe gxxyz 109 -3.577231 1 Fe gxxyz
101 -1.314834 1 Fe gyyyz 103 -1.314834 1 Fe gyzzz
116 0.600836 1 Fe gyyyz 118 0.600836 1 Fe gyzzz
155 0.038732 2 S dyz 64 0.027142 1 Fe fxyz
Vector 135 Occ=0.000000D+00 E= 9.459573D+00
MO Center= -8.4D-01, 3.2D-13, 2.9D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.478763 1 Fe gyyyz 103 -3.478763 1 Fe gyzzz
116 -1.577371 1 Fe gyyyz 118 1.577371 1 Fe gyzzz
Vector 136 Occ=0.000000D+00 E= 9.459613D+00
MO Center= -8.4D-01, 3.2D-13, 2.9D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.218249 1 Fe gyyzz 117 -2.363888 1 Fe gyyzz
100 -0.869638 1 Fe gyyyy 104 -0.869638 1 Fe gzzzz
115 0.395427 1 Fe gyyyy 119 0.395427 1 Fe gzzzz
4 0.039654 1 Fe s
Vector 137 Occ=0.000000D+00 E= 9.502145D+00
MO Center= -8.4D-01, 2.1D-14, 5.3D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.006226 1 Fe gxxxz 99 -2.295782 1 Fe gxzzz
97 -2.270497 1 Fe gxyyz 91 -2.165450 1 Fe gxxxy
96 1.653702 1 Fe gxyyy 98 1.635488 1 Fe gxyzz
107 -1.380554 1 Fe gxxxz 114 1.089822 1 Fe gxzzz
112 1.078368 1 Fe gxyyz 106 0.994443 1 Fe gxxxy
Vector 138 Occ=0.000000D+00 E= 9.502145D+00
MO Center= -8.4D-01, 2.1D-13, 1.6D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.006226 1 Fe gxxxy 96 -2.295782 1 Fe gxyyy
98 -2.270497 1 Fe gxyzz 92 2.165450 1 Fe gxxxz
99 -1.653702 1 Fe gxzzz 97 -1.635488 1 Fe gxyyz
106 -1.380554 1 Fe gxxxy 111 1.089822 1 Fe gxyyy
113 1.078368 1 Fe gxyzz 107 -0.994443 1 Fe gxxxz
Vector 139 Occ=0.000000D+00 E= 9.634410D+00
MO Center= -8.4D-01, 1.1D-13, 1.0D-13, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 4.038766 1 Fe px 93 -3.679925 1 Fe gxxyy
95 -3.679925 1 Fe gxxzz 15 -3.621326 1 Fe px
108 2.049074 1 Fe gxxyy 110 2.049074 1 Fe gxxzz
90 1.092229 1 Fe gxxxx 80 -0.968053 1 Fe fxxx
7 -0.954184 1 Fe s 102 0.863520 1 Fe gyyzz
Vector 140 Occ=0.000000D+00 E= 1.110299D+01
MO Center= -8.5D-01, 5.8D-14, 1.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.863784 1 Fe s 3 7.843940 1 Fe s
48 6.915906 1 Fe dxx 51 6.856537 1 Fe dyy
53 6.856537 1 Fe dzz 102 -6.348118 1 Fe gyyzz
93 -6.246400 1 Fe gxxyy 95 -6.246400 1 Fe gxxzz
108 -5.688315 1 Fe gxxyy 110 -5.688315 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.215268D+01
MO Center= 1.4D+00, -1.4D-14, -1.1D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.169055 2 S s 125 4.270464 2 S s
122 -3.184265 2 S s 132 -2.765291 2 S s
145 -2.460846 2 S dxx 148 -2.454021 2 S dyy
150 -2.454021 2 S dzz 7 2.083689 1 Fe s
154 -1.890252 2 S dyy 156 -1.890252 2 S dzz
Vector 142 Occ=0.000000D+00 E= 1.718310D+01
MO Center= 1.4D+00, 2.3D-14, -2.7D-15, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.352775 2 S py 127 -1.190817 2 S py
137 -0.940953 2 S py 140 0.596102 2 S py
143 -0.409567 2 S py 134 0.287476 2 S py
131 -0.258940 2 S pz 43 -0.235007 1 Fe dxy
128 0.227939 2 S pz 96 -0.189678 1 Fe gxyyy
Vector 143 Occ=0.000000D+00 E= 1.718310D+01
MO Center= 1.4D+00, 6.7D-15, 2.9D-14, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.352775 2 S pz 128 -1.190817 2 S pz
138 -0.940953 2 S pz 141 0.596102 2 S pz
144 -0.409567 2 S pz 135 0.287476 2 S pz
130 0.258940 2 S py 44 -0.235007 1 Fe dxz
127 -0.227939 2 S py 97 -0.189676 1 Fe gxyyz
Vector 144 Occ=0.000000D+00 E= 1.741635D+01
MO Center= 1.4D+00, -5.1D-14, -5.1D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.396175 2 S px 126 -1.206133 2 S px
136 -1.113356 2 S px 139 1.096665 2 S px
6 -1.063608 1 Fe s 15 0.871078 1 Fe px
12 0.863532 1 Fe px 3 -0.752196 1 Fe s
45 -0.713419 1 Fe dyy 47 -0.713419 1 Fe dzz
Vector 145 Occ=0.000000D+00 E= 1.834764D+01
MO Center= -8.5D-01, -9.5D-14, -3.3D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.222793 1 Fe pz 14 9.176991 1 Fe pz
72 -4.348180 1 Fe fxxz 77 -4.349917 1 Fe fyyz
79 -4.349918 1 Fe fzzz 17 -4.195393 1 Fe pz
62 -3.251426 1 Fe fxxz 67 -3.249426 1 Fe fyyz
69 -3.249423 1 Fe fzzz 23 2.479442 1 Fe pz
Vector 146 Occ=0.000000D+00 E= 1.834764D+01
MO Center= -8.5D-01, -3.6D-13, -1.3D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.222793 1 Fe py 13 9.176991 1 Fe py
71 -4.348180 1 Fe fxxy 76 -4.349918 1 Fe fyyy
78 -4.349917 1 Fe fyzz 16 -4.195393 1 Fe py
61 -3.251426 1 Fe fxxy 66 -3.249423 1 Fe fyyy
68 -3.249426 1 Fe fyzz 22 2.479442 1 Fe py
Vector 147 Occ=0.000000D+00 E= 1.841946D+01
MO Center= -8.4D-01, -4.7D-13, -4.8D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.975829 1 Fe px 12 9.411579 1 Fe px
70 -4.490319 1 Fe fxxx 73 -4.478845 1 Fe fxyy
75 -4.478845 1 Fe fxzz 15 -4.304634 1 Fe px
60 -3.250926 1 Fe fxxx 63 -3.253706 1 Fe fxyy
65 -3.253706 1 Fe fxzz 80 -2.710605 1 Fe fxxx
Vector 148 Occ=0.000000D+00 E= 1.881061D+01
MO Center= -8.4D-01, 1.2D-13, 1.3D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.001326 1 Fe dyy 35 -9.001326 1 Fe dzz
45 -7.433639 1 Fe dyy 47 7.433639 1 Fe dzz
93 -6.004113 1 Fe gxxyy 95 6.004113 1 Fe gxxzz
100 -6.004713 1 Fe gyyyy 104 6.004713 1 Fe gzzzz
108 -4.796155 1 Fe gxxyy 110 4.796155 1 Fe gxxzz
Vector 149 Occ=0.000000D+00 E= 1.881062D+01
MO Center= -8.4D-01, 1.4D-13, 1.3D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.002664 1 Fe dyz 46 -14.867277 1 Fe dyz
94 -12.008256 1 Fe gxxyz 101 -12.009422 1 Fe gyyyz
103 -12.009422 1 Fe gyzzz 109 -9.592307 1 Fe gxxyz
116 -9.591989 1 Fe gyyyz 118 -9.591989 1 Fe gyzzz
40 -2.279781 1 Fe dyz 52 -0.666535 1 Fe dyz
Vector 150 Occ=0.000000D+00 E= 1.888283D+01
MO Center= -8.4D-01, 1.1D-12, 3.3D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.149870 1 Fe dxy 43 -14.862455 1 Fe dxy
91 -12.051382 1 Fe gxxxy 96 -12.013016 1 Fe gxyyy
98 -12.013029 1 Fe gxyzz 111 -9.709051 1 Fe gxyyy
113 -9.709046 1 Fe gxyzz 106 -9.647658 1 Fe gxxxy
37 -2.152329 1 Fe dxy 19 -0.951862 1 Fe py
Vector 151 Occ=0.000000D+00 E= 1.888283D+01
MO Center= -8.4D-01, -2.0D-14, 9.7D-13, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.149870 1 Fe dxz 44 -14.862455 1 Fe dxz
92 -12.051382 1 Fe gxxxz 97 -12.013029 1 Fe gxyyz
99 -12.013016 1 Fe gxzzz 112 -9.709046 1 Fe gxyyz
114 -9.709051 1 Fe gxzzz 107 -9.647658 1 Fe gxxxz
38 -2.152329 1 Fe dxz 20 -0.951862 1 Fe pz
Vector 152 Occ=0.000000D+00 E= 1.916388D+01
MO Center= -8.6D-01, 3.4D-13, 4.0D-13, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.184028 1 Fe s 5 26.901794 1 Fe s
33 -26.843574 1 Fe dyy 35 -26.843574 1 Fe dzz
30 -23.266850 1 Fe dxx 6 17.797380 1 Fe s
7 12.565779 1 Fe s 45 11.964256 1 Fe dyy
47 11.964256 1 Fe dzz 4 -9.732589 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.929084D+01
MO Center= -7.9D-01, -6.2D-14, -6.7D-14, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 16.489734 1 Fe dxx 42 -10.942231 1 Fe dxx
3 -8.100417 1 Fe s 90 -7.677510 1 Fe gxxxx
105 -6.660108 1 Fe gxxxx 18 -5.315030 1 Fe px
102 5.282004 1 Fe gyyzz 5 -5.237260 1 Fe s
108 -4.947348 1 Fe gxxyy 110 -4.947348 1 Fe gxxzz
Vector 154 Occ=0.000000D+00 E= 6.130448D+01
MO Center= -8.5D-01, 1.5D-15, 1.1D-14, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.204276 1 Fe s 30 -44.197059 1 Fe dxx
33 -44.068921 1 Fe dyy 35 -44.068921 1 Fe dzz
5 36.276353 1 Fe s 2 29.186558 1 Fe s
4 -24.334771 1 Fe s 6 20.251986 1 Fe s
7 16.333125 1 Fe s 51 12.100070 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.945868D+02
MO Center= 1.4D+00, -7.4D-17, -6.8D-17, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.949864 2 S s 122 -1.739051 2 S s
120 -1.553693 2 S s 124 1.177417 2 S s
125 0.995221 2 S s 123 0.849844 2 S s
132 -0.660400 2 S s 145 -0.594456 2 S dxx
148 -0.593377 2 S dyy 150 -0.593377 2 S dzz
Line search:
step= 1.00 grad=-9.8D-03 hess= 6.3D-04 energy= -1661.262814 mode=restrict
new step= 4.00 predicted energy= -1661.282905
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Fe 26.0000 -0.69286337 0.00000000 0.00000000
2 S 16.0000 1.25094432 0.00000000 0.00000000
Atomic Mass
-----------
Fe 55.934900
S 31.972070
Effective nuclear repulsion energy (a.u.) 113.2507791350
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.7807021085 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Fe aug-cc-pVTZ 25 119 8s7p5d3f2g
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
3.67D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1661.2565778960 2.46D-01 6.09D-02 524.7
2 -1661.2691777932 3.54D-02 1.21D-02 557.5
3 -1661.2701155336 1.33D-02 4.66D-03 604.9
4 -1661.2702047760 4.38D-03 1.58D-03 653.4
5 -1661.2702146779 1.47D-03 5.28D-04 701.5
6 -1661.2702157975 4.94D-04 1.77D-04 752.8
Total DFT energy = -1661.270215797483
One electron energy = -2510.695550121894
Coulomb energy = 816.946514383758
Exchange-Corr. energy = -80.771959194345
Nuclear repulsion energy = 113.250779134999
Numeric. integr. density = 40.999999976610
Total iterative time = 236.9s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566893D+02
MO Center= -6.9D-01, -1.2D-17, -3.1D-17, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987081 1 Fe s 2 -0.166772 1 Fe s
3 0.030557 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926779D+01
MO Center= 1.3D+00, 2.0D-16, 2.3D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654064 2 S s 120 0.411090 2 S s
Vector 3 Occ=1.000000D+00 E=-3.047771D+01
MO Center= -6.9D-01, -6.5D-15, -2.5D-14, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.975605 1 Fe s 1 0.178022 1 Fe s
5 0.063963 1 Fe s 4 -0.052063 1 Fe s
3 0.032609 1 Fe s 7 0.028105 1 Fe s
6 0.026366 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.630482D+01
MO Center= -6.9D-01, -2.6D-14, 3.6D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.819508 1 Fe pz 10 -0.573465 1 Fe py
17 -0.048087 1 Fe pz 20 0.040499 1 Fe pz
16 0.033650 1 Fe py 19 -0.028340 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.630482D+01
MO Center= -6.9D-01, 2.3D-15, 8.0D-16, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.819508 1 Fe py 11 0.573465 1 Fe pz
16 -0.048087 1 Fe py 19 0.040499 1 Fe py
17 -0.033650 1 Fe pz 20 0.028340 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.628321D+01
MO Center= -6.9D-01, 4.3D-16, -7.5D-16, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000102 1 Fe px 15 -0.054300 1 Fe px
18 0.044082 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.249758D+00
MO Center= 1.2D+00, -1.6D-15, 2.2D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.586662 2 S s 122 0.524531 2 S s
121 -0.321468 2 S s 120 -0.119651 2 S s
124 0.029599 2 S s 125 0.027640 2 S s
Vector 8 Occ=1.000000D+00 E=-6.187115D+00
MO Center= 1.3D+00, 7.3D-16, -2.5D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.706500 2 S pz 128 0.376203 2 S pz
130 -0.058188 2 S py 138 0.056737 2 S pz
127 -0.030984 2 S py
Vector 9 Occ=1.000000D+00 E=-6.187115D+00
MO Center= 1.3D+00, 1.9D-14, 1.2D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.706500 2 S py 127 0.376203 2 S py
131 0.058188 2 S pz 137 0.056737 2 S py
128 0.030984 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.179789D+00
MO Center= 1.3D+00, 1.8D-14, 1.5D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708821 2 S px 126 0.377331 2 S px
136 0.057937 2 S px
Vector 11 Occ=1.000000D+00 E=-3.906295D+00
MO Center= -6.9D-01, -2.3D-14, -1.2D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.848501 1 Fe s 4 -0.242744 1 Fe s
6 -0.086375 1 Fe s 33 0.066605 1 Fe dyy
35 0.066605 1 Fe dzz 5 0.059141 1 Fe s
30 0.051040 1 Fe dxx 18 0.050069 1 Fe px
15 -0.048082 1 Fe px 2 -0.043152 1 Fe s
Vector 12 Occ=1.000000D+00 E=-2.682013D+00
MO Center= -6.9D-01, -1.9D-13, -6.7D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.970103 1 Fe py 14 0.272434 1 Fe pz
19 0.176578 1 Fe py 16 -0.167445 1 Fe py
20 0.049588 1 Fe pz 17 -0.047024 1 Fe pz
Vector 13 Occ=1.000000D+00 E=-2.682013D+00
MO Center= -6.9D-01, 2.0D-14, -4.4D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.970103 1 Fe pz 13 -0.272434 1 Fe py
20 0.176578 1 Fe pz 17 -0.167445 1 Fe pz
19 -0.049588 1 Fe py 16 0.047024 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.643002D+00
MO Center= -6.9D-01, -1.0D-14, -4.1D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.004251 1 Fe px 18 0.260831 1 Fe px
15 -0.245047 1 Fe px 21 -0.032708 1 Fe px
Vector 15 Occ=1.000000D+00 E=-9.562166D-01
MO Center= 1.0D+00, -5.4D-13, -2.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.693894 2 S s 123 -0.357342 2 S s
125 0.255836 2 S s 122 -0.215133 2 S s
30 0.193438 1 Fe dxx 18 0.157974 1 Fe px
15 -0.108667 1 Fe px 121 0.100253 2 S s
12 -0.077836 1 Fe px 3 -0.076684 1 Fe s
Vector 16 Occ=1.000000D+00 E=-6.907236D-01
MO Center= -6.9D-01, 1.6D-14, 1.1D-13, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.681345 1 Fe dyz 52 0.071982 1 Fe dyz
40 -0.034165 1 Fe dyz 46 0.029372 1 Fe dyz
Vector 17 Occ=1.000000D+00 E=-6.907224D-01
MO Center= -6.9D-01, 5.1D-14, 8.2D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.840673 1 Fe dyy 35 -0.840673 1 Fe dzz
51 0.035991 1 Fe dyy 53 -0.035991 1 Fe dzz
Vector 18 Occ=1.000000D+00 E=-6.763586D-01
MO Center= -2.6D-01, 2.1D-12, 1.2D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.867589 1 Fe dxx 33 -0.424454 1 Fe dyy
35 -0.424454 1 Fe dzz 18 0.236880 1 Fe px
15 -0.197570 1 Fe px 139 -0.196928 2 S px
124 -0.170468 2 S s 125 -0.140053 2 S s
132 -0.134156 2 S s 136 -0.120844 2 S px
Vector 19 Occ=1.000000D+00 E=-6.716459D-01
MO Center= -5.0D-01, -1.8D-12, -5.5D-13, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.494069 1 Fe dxy 32 0.528507 1 Fe dxz
140 0.161070 2 S py 137 0.081247 2 S py
49 0.078481 1 Fe dxy 19 0.062990 1 Fe py
130 -0.058168 2 S py 141 0.056977 2 S pz
152 -0.050746 2 S dxy 16 -0.048294 1 Fe py
Vector 20 Occ=1.000000D+00 E=-6.716459D-01
MO Center= -5.0D-01, 4.8D-13, 1.1D-13, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.494069 1 Fe dxz 31 -0.528507 1 Fe dxy
141 0.161070 2 S pz 138 0.081247 2 S pz
50 0.078481 1 Fe dxz 20 0.062990 1 Fe pz
131 -0.058168 2 S pz 140 -0.056977 2 S py
153 -0.050746 2 S dxz 17 -0.048294 1 Fe pz
Vector 21 Occ=1.000000D+00 E=-5.330380D-01
MO Center= 5.4D-01, 3.7D-13, 2.4D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.470108 2 S px 30 0.308709 1 Fe dxx
15 -0.290764 1 Fe px 18 0.222882 1 Fe px
136 0.210963 2 S px 33 -0.207264 1 Fe dyy
35 -0.207264 1 Fe dzz 4 -0.194600 1 Fe s
125 0.193064 2 S s 3 0.174094 1 Fe s
Vector 22 Occ=1.000000D+00 E=-5.174582D-01
MO Center= 9.2D-01, 1.5D-12, 3.5D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.568595 1 Fe dxz 141 -0.565811 2 S pz
138 -0.258889 2 S pz 144 -0.248930 2 S pz
131 0.181612 2 S pz 31 0.163229 1 Fe dxy
140 -0.162430 2 S py 128 0.094945 2 S pz
135 0.077218 2 S pz 137 -0.074320 2 S py
Vector 23 Occ=1.000000D+00 E=-5.174582D-01
MO Center= 9.2D-01, 3.0D-12, -7.0D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.568595 1 Fe dxy 140 -0.565811 2 S py
137 -0.258889 2 S py 143 -0.248930 2 S py
130 0.181612 2 S py 32 -0.163229 1 Fe dxz
141 0.162430 2 S pz 127 0.094945 2 S py
134 0.077218 2 S py 138 0.074320 2 S pz
Vector 24 Occ=0.000000D+00 E=-3.272842D-01
MO Center= -1.1D+00, 1.5D-12, 1.6D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.460282 1 Fe px 7 -0.341611 1 Fe s
139 -0.311863 2 S px 4 -0.272063 1 Fe s
30 -0.234936 1 Fe dxx 5 -0.227757 1 Fe s
142 -0.176451 2 S px 132 0.172076 2 S s
6 0.166446 1 Fe s 136 -0.133494 2 S px
Vector 25 Occ=0.000000D+00 E=-2.141485D-01
MO Center= -7.3D-01, -5.3D-12, -3.2D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.938536 1 Fe py 17 0.538424 1 Fe pz
25 0.372926 1 Fe py 19 -0.247474 1 Fe py
26 0.213942 1 Fe pz 143 -0.207521 2 S py
140 -0.196094 2 S py 20 -0.141972 1 Fe pz
144 -0.119052 2 S pz 152 -0.118253 2 S dxy
Vector 26 Occ=0.000000D+00 E=-2.141485D-01
MO Center= -7.3D-01, -9.7D-14, -1.3D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.938536 1 Fe pz 16 -0.538424 1 Fe py
26 0.372926 1 Fe pz 20 -0.247474 1 Fe pz
25 -0.213942 1 Fe py 144 -0.207521 2 S pz
141 -0.196094 2 S pz 19 0.141972 1 Fe py
143 0.119052 2 S py 153 -0.118253 2 S dxz
Vector 27 Occ=0.000000D+00 E=-1.313112D-01
MO Center= 5.0D-01, -2.4D-11, -2.5D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.597230 1 Fe px 7 0.529415 1 Fe s
8 0.356581 1 Fe s 124 -0.285583 2 S s
15 0.279262 1 Fe px 125 -0.278039 2 S s
27 0.189860 1 Fe px 5 -0.177945 1 Fe s
48 -0.168254 1 Fe dxx 30 0.131026 1 Fe dxx
Vector 28 Occ=0.000000D+00 E=-1.023368D-01
MO Center= -2.7D+00, 3.1D-11, 4.0D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.281234 2 S s 7 -1.158858 1 Fe s
8 0.932220 1 Fe s 24 -0.774595 1 Fe px
4 -0.416347 1 Fe s 133 -0.412942 2 S px
5 -0.386172 1 Fe s 27 -0.348960 1 Fe px
142 -0.256120 2 S px 6 0.241481 1 Fe s
Vector 29 Occ=0.000000D+00 E=-8.315681D-02
MO Center= -6.0D-01, -2.1D-10, -2.0D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.349272 1 Fe dyz 52 0.486419 1 Fe dyz
34 -0.213785 1 Fe dyz 155 0.206031 2 S dyz
40 0.061637 1 Fe dyz 149 0.050567 2 S dyz
84 0.043120 1 Fe fxyz
Vector 30 Occ=0.000000D+00 E=-8.315660D-02
MO Center= -6.0D-01, -1.1D-10, -7.8D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.674635 1 Fe dyy 59 -0.674635 1 Fe dzz
51 0.243211 1 Fe dyy 53 -0.243211 1 Fe dzz
33 -0.106893 1 Fe dyy 35 0.106893 1 Fe dzz
154 0.103016 2 S dyy 156 -0.103016 2 S dzz
39 0.030818 1 Fe dyy 41 -0.030818 1 Fe dzz
Vector 31 Occ=0.000000D+00 E=-8.171068D-02
MO Center= 1.2D-01, 9.5D-11, 1.1D-10, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.747237 1 Fe py 16 -0.674677 1 Fe py
29 -0.444052 1 Fe pz 17 0.400933 1 Fe pz
134 0.360241 2 S py 19 0.276240 1 Fe py
135 -0.214076 2 S pz 20 -0.164158 1 Fe pz
25 -0.143973 1 Fe py 152 0.123037 2 S dxy
Vector 32 Occ=0.000000D+00 E=-8.171068D-02
MO Center= 1.2D-01, 2.5D-10, 1.8D-10, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.747237 1 Fe pz 17 -0.674677 1 Fe pz
28 0.444052 1 Fe py 16 -0.400933 1 Fe py
135 0.360241 2 S pz 20 0.276240 1 Fe pz
134 0.214076 2 S py 19 0.164158 1 Fe py
26 -0.143973 1 Fe pz 153 0.123037 2 S dxz
Vector 33 Occ=0.000000D+00 E=-6.562402D-02
MO Center= 1.5D+00, -1.3D-11, -1.7D-11, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -5.421636 2 S s 7 5.344314 1 Fe s
24 2.294995 1 Fe px 133 1.499331 2 S px
57 -1.168550 1 Fe dyy 59 -1.168550 1 Fe dzz
8 1.071227 1 Fe s 54 0.756609 1 Fe dxx
27 0.556161 1 Fe px 4 0.473709 1 Fe s
Vector 34 Occ=0.000000D+00 E=-5.722705D-02
MO Center= -1.5D+00, -1.3D-11, -8.1D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.972644 1 Fe dxy 25 0.455273 1 Fe py
143 -0.358828 2 S py 49 0.307461 1 Fe dxy
16 0.286326 1 Fe py 28 -0.243397 1 Fe py
140 -0.190259 2 S py 134 -0.167782 2 S py
19 -0.131427 1 Fe py 56 0.131226 1 Fe dxz
Vector 35 Occ=0.000000D+00 E=-5.722705D-02
MO Center= -1.5D+00, 6.5D-13, -9.9D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.972644 1 Fe dxz 26 0.455273 1 Fe pz
144 -0.358828 2 S pz 50 0.307461 1 Fe dxz
17 0.286326 1 Fe pz 29 -0.243397 1 Fe pz
141 -0.190259 2 S pz 135 -0.167782 2 S pz
20 -0.131427 1 Fe pz 55 -0.131226 1 Fe dxy
Vector 36 Occ=0.000000D+00 E=-4.169816D-02
MO Center= -1.7D+00, 6.8D-11, 6.9D-11, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.685880 1 Fe s 7 2.685746 1 Fe s
54 -2.204264 1 Fe dxx 132 -1.946510 2 S s
133 1.525049 2 S px 57 -1.429874 1 Fe dyy
59 -1.429874 1 Fe dzz 15 1.063361 1 Fe px
24 0.733554 1 Fe px 27 -0.715576 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.731013D-02
MO Center= -1.5D-01, 6.7D-11, 7.5D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 10.285779 1 Fe s 132 -8.990901 2 S s
24 5.256909 1 Fe px 133 3.119284 2 S px
8 -1.942010 1 Fe s 27 -1.373421 1 Fe px
54 1.163992 1 Fe dxx 4 0.857420 1 Fe s
57 -0.670993 1 Fe dyy 59 -0.670993 1 Fe dzz
Vector 38 Occ=0.000000D+00 E=-1.867244D-02
MO Center= 5.2D-01, -1.2D-10, 9.6D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.015294 2 S py 55 -2.130712 1 Fe dxy
28 -1.233946 1 Fe py 25 -0.766112 1 Fe py
49 -0.461894 1 Fe dxy 143 -0.443446 2 S py
16 -0.428410 1 Fe py 152 0.253548 2 S dxy
31 0.210719 1 Fe dxy 135 -0.192804 2 S pz
Vector 39 Occ=0.000000D+00 E=-1.867244D-02
MO Center= 5.2D-01, -8.2D-12, -1.5D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 3.015294 2 S pz 56 -2.130712 1 Fe dxz
29 -1.233946 1 Fe pz 26 -0.766112 1 Fe pz
50 -0.461894 1 Fe dxz 144 -0.443446 2 S pz
17 -0.428410 1 Fe pz 153 0.253548 2 S dxz
32 0.210719 1 Fe dxz 134 0.192804 2 S py
Vector 40 Occ=0.000000D+00 E=-9.165109D-03
MO Center= -3.2D-01, -1.6D-11, -1.2D-11, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.000502 1 Fe s 133 -2.589644 2 S px
7 -2.198531 1 Fe s 132 1.465398 2 S s
57 -1.273901 1 Fe dyy 59 -1.273901 1 Fe dzz
125 -1.205084 2 S s 24 1.115551 1 Fe px
15 -0.832387 1 Fe px 51 -0.457240 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 2.249430D-02
MO Center= 4.7D-02, 1.9D-11, 7.9D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.534662 1 Fe py 16 -3.170789 1 Fe py
134 -2.357056 2 S py 55 1.635837 1 Fe dxy
26 1.205150 1 Fe pz 19 1.117057 1 Fe py
17 -1.081087 1 Fe pz 28 -0.804074 1 Fe py
135 -0.803643 2 S pz 56 0.557742 1 Fe dxz
Vector 42 Occ=0.000000D+00 E= 2.249430D-02
MO Center= 4.7D-02, 3.2D-13, 9.3D-12, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.534662 1 Fe pz 17 -3.170789 1 Fe pz
135 -2.357056 2 S pz 56 1.635837 1 Fe dxz
25 -1.205150 1 Fe py 20 1.117057 1 Fe pz
16 1.081087 1 Fe py 29 -0.804074 1 Fe pz
134 0.803643 2 S py 55 -0.557742 1 Fe dxy
Vector 43 Occ=0.000000D+00 E= 2.821574D-02
MO Center= -4.1D-01, -2.2D-11, -2.1D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 28.513537 2 S s 7 -25.677487 1 Fe s
24 -12.063950 1 Fe px 133 -3.972379 2 S px
15 -3.831492 1 Fe px 57 2.904265 1 Fe dyy
59 2.904265 1 Fe dzz 54 -2.805856 1 Fe dxx
4 -2.505581 1 Fe s 18 2.225011 1 Fe px
Vector 44 Occ=0.000000D+00 E= 6.090583D-02
MO Center= -3.8D-01, -3.9D-12, -3.9D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 1.963826 1 Fe dyz 58 -1.665331 1 Fe dyz
34 -0.610348 1 Fe dyz 155 0.467831 2 S dyz
40 -0.182612 1 Fe dyz 84 0.172239 1 Fe fxyz
109 0.139732 1 Fe gxxyz 116 0.128402 1 Fe gyyyz
118 0.128402 1 Fe gyzzz 149 0.117619 2 S dyz
Vector 45 Occ=0.000000D+00 E= 6.090628D-02
MO Center= -3.8D-01, -3.9D-12, -3.9D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.981912 1 Fe dyy 53 -0.981912 1 Fe dzz
57 -0.832666 1 Fe dyy 59 0.832666 1 Fe dzz
33 -0.305173 1 Fe dyy 35 0.305173 1 Fe dzz
154 0.233916 2 S dyy 156 -0.233916 2 S dzz
39 -0.091305 1 Fe dyy 41 0.091305 1 Fe dzz
Vector 46 Occ=0.000000D+00 E= 6.962575D-02
MO Center= 1.0D-01, 6.8D-12, 8.6D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.670606 1 Fe s 132 -10.297580 2 S s
133 4.806484 2 S px 57 -4.573321 1 Fe dyy
59 -4.573321 1 Fe dzz 24 4.465361 1 Fe px
8 3.988685 1 Fe s 54 -3.988438 1 Fe dxx
5 -2.644976 1 Fe s 48 -2.226459 1 Fe dxx
Vector 47 Occ=0.000000D+00 E= 8.426655D-02
MO Center= -9.3D-01, -2.2D-11, -4.1D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.933744 1 Fe dxy 134 -2.805035 2 S py
49 -2.399424 1 Fe dxy 143 1.305634 2 S py
25 1.050500 1 Fe py 16 -0.740967 1 Fe py
31 0.685030 1 Fe dxy 19 0.567264 1 Fe py
56 0.557507 1 Fe dxz 135 -0.533048 2 S pz
Vector 48 Occ=0.000000D+00 E= 8.426655D-02
MO Center= -9.3D-01, 3.4D-12, -1.8D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.933744 1 Fe dxz 135 -2.805035 2 S pz
50 -2.399424 1 Fe dxz 144 1.305634 2 S pz
26 1.050500 1 Fe pz 17 -0.740967 1 Fe pz
32 0.685030 1 Fe dxz 20 0.567264 1 Fe pz
55 -0.557507 1 Fe dxy 134 0.533048 2 S py
Vector 49 Occ=0.000000D+00 E= 9.679405D-02
MO Center= -2.4D-01, -1.4D-11, -1.6D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 33.320211 2 S s 7 -29.237330 1 Fe s
24 -16.594972 1 Fe px 133 -8.853516 2 S px
15 5.324813 1 Fe px 54 -3.424281 1 Fe dxx
125 -3.003875 2 S s 8 2.898514 1 Fe s
18 -2.645136 1 Fe px 4 -2.600351 1 Fe s
Vector 50 Occ=0.000000D+00 E= 1.553712D-01
MO Center= 2.2D-01, 2.4D-12, 1.8D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 28.084163 1 Fe s 132 -24.646683 2 S s
24 12.225429 1 Fe px 15 8.529674 1 Fe px
18 -5.953987 1 Fe px 125 -5.472493 2 S s
142 5.032015 2 S px 57 -4.048826 1 Fe dyy
59 -4.048826 1 Fe dzz 4 2.985143 1 Fe s
Vector 51 Occ=0.000000D+00 E= 1.847447D-01
MO Center= 1.4D+00, 3.4D-11, 1.0D-11, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.977073 2 S py 143 -2.976337 2 S py
140 0.830452 2 S py 135 0.639154 2 S pz
144 -0.638996 2 S pz 28 -0.555253 1 Fe py
55 -0.518599 1 Fe dxy 16 0.506579 1 Fe py
19 -0.500918 1 Fe py 152 -0.387532 2 S dxy
Vector 52 Occ=0.000000D+00 E= 1.847447D-01
MO Center= 1.4D+00, -1.6D-12, 2.5D-11, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.977073 2 S pz 144 -2.976337 2 S pz
141 0.830452 2 S pz 134 -0.639154 2 S py
143 0.638996 2 S py 29 -0.555253 1 Fe pz
56 -0.518599 1 Fe dxz 17 0.506579 1 Fe pz
20 -0.500918 1 Fe pz 153 -0.387532 2 S dxz
Vector 53 Occ=0.000000D+00 E= 1.875353D-01
MO Center= 6.5D-01, -2.2D-12, -1.7D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.385519 2 S dyz 52 -1.108207 1 Fe dyz
84 0.692289 1 Fe fxyz 58 0.427819 1 Fe dyz
149 0.301059 2 S dyz 34 0.264977 1 Fe dyz
40 0.088889 1 Fe dyz 116 -0.064528 1 Fe gyyyz
118 -0.064528 1 Fe gyzzz 74 -0.037409 1 Fe fxyz
Vector 54 Occ=0.000000D+00 E= 1.875353D-01
MO Center= 6.5D-01, -1.8D-12, -1.3D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.692759 2 S dyy 156 -0.692759 2 S dzz
51 -0.554104 1 Fe dyy 53 0.554104 1 Fe dzz
83 0.346144 1 Fe fxyy 85 -0.346144 1 Fe fxzz
57 0.213910 1 Fe dyy 59 -0.213910 1 Fe dzz
148 0.150529 2 S dyy 150 -0.150529 2 S dzz
Vector 55 Occ=0.000000D+00 E= 2.319946D-01
MO Center= 1.3D-01, -9.6D-13, -1.3D-12, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.766134 2 S s 7 -15.072954 1 Fe s
15 -13.354304 1 Fe px 18 8.150501 1 Fe px
24 -7.214890 1 Fe px 133 -5.138348 2 S px
48 -3.723967 1 Fe dxx 4 -2.476860 1 Fe s
142 -1.702687 2 S px 12 -1.614274 1 Fe px
Vector 56 Occ=0.000000D+00 E= 3.023288D-01
MO Center= 9.6D-01, 3.4D-12, 3.8D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.216258 2 S s 7 -7.769650 1 Fe s
24 -6.143064 1 Fe px 15 -4.223047 1 Fe px
142 -3.893649 2 S px 54 -2.836002 1 Fe dxx
125 -2.109110 2 S s 18 1.943242 1 Fe px
4 -1.592671 1 Fe s 51 -1.452030 1 Fe dyy
Vector 57 Occ=0.000000D+00 E= 3.378776D-01
MO Center= 7.3D-01, -1.1D-13, 8.2D-13, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.480235 1 Fe pz 144 -2.696453 2 S pz
135 2.680561 2 S pz 20 -2.276002 1 Fe pz
50 2.112126 1 Fe dxz 56 -1.535415 1 Fe dxz
26 -1.464603 1 Fe pz 153 1.247888 2 S dxz
82 -1.112322 1 Fe fxxz 14 0.677836 1 Fe pz
Vector 58 Occ=0.000000D+00 E= 3.378776D-01
MO Center= 7.3D-01, 2.9D-13, -2.1D-13, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.480235 1 Fe py 143 -2.696453 2 S py
134 2.680561 2 S py 19 -2.276002 1 Fe py
49 2.112126 1 Fe dxy 55 -1.535415 1 Fe dxy
25 -1.464603 1 Fe py 152 1.247888 2 S dxy
81 -1.112322 1 Fe fxxy 13 0.677836 1 Fe py
Vector 59 Occ=0.000000D+00 E= 3.622508D-01
MO Center= -1.0D+00, -9.5D-12, -9.6D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 21.596036 1 Fe s 48 -6.784304 1 Fe dxx
51 -6.059883 1 Fe dyy 53 -6.059883 1 Fe dzz
54 -5.335783 1 Fe dxx 57 -5.142745 1 Fe dyy
59 -5.142745 1 Fe dzz 8 3.739193 1 Fe s
125 3.487621 2 S s 18 2.843481 1 Fe px
Vector 60 Occ=0.000000D+00 E= 3.783160D-01
MO Center= -6.7D-01, 1.2D-12, 1.4D-11, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.307704 1 Fe pz 20 -3.168251 1 Fe pz
87 -2.481276 1 Fe fyyz 89 -2.481278 1 Fe fzzz
26 -2.445614 1 Fe pz 82 -2.423885 1 Fe fxxz
14 1.768052 1 Fe pz 135 0.843569 2 S pz
77 -0.620544 1 Fe fyyz 79 -0.620544 1 Fe fzzz
Vector 61 Occ=0.000000D+00 E= 3.783160D-01
MO Center= -6.7D-01, 1.3D-11, 3.8D-13, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.307704 1 Fe py 19 -3.168251 1 Fe py
86 -2.481278 1 Fe fyyy 88 -2.481276 1 Fe fyzz
25 -2.445614 1 Fe py 81 -2.423885 1 Fe fxxy
13 1.768052 1 Fe py 134 0.843569 2 S py
76 -0.620544 1 Fe fyyy 78 -0.620544 1 Fe fyzz
Vector 62 Occ=0.000000D+00 E= 4.810123D-01
MO Center= 1.1D+00, -1.0D-12, -1.3D-12, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 21.900622 1 Fe px 132 17.516170 2 S s
125 -16.039625 2 S s 7 -14.826267 1 Fe s
18 -14.038029 1 Fe px 24 -8.271806 1 Fe px
133 -5.915002 2 S px 142 4.563347 2 S px
124 3.809239 2 S s 5 3.471257 1 Fe s
Vector 63 Occ=0.000000D+00 E= 5.754431D-01
MO Center= -2.1D-01, 2.2D-12, 2.0D-12, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 18.426714 1 Fe s 132 -13.016940 2 S s
24 7.224028 1 Fe px 51 -2.844164 1 Fe dyy
53 -2.844164 1 Fe dzz 80 2.605931 1 Fe fxxx
4 2.549878 1 Fe s 57 -2.498548 1 Fe dyy
59 -2.498548 1 Fe dzz 133 2.262286 2 S px
Vector 64 Occ=0.000000D+00 E= 5.765778D-01
MO Center= -6.9D-01, 6.1D-13, 9.9D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.423798 1 Fe fyzz 86 -0.807933 1 Fe fyyy
78 -0.106869 1 Fe fyzz 87 0.090881 1 Fe fyyz
68 0.053825 1 Fe fyzz 76 0.035623 1 Fe fyyy
89 -0.030294 1 Fe fzzz
Vector 65 Occ=0.000000D+00 E= 5.765778D-01
MO Center= -6.9D-01, 6.2D-13, 9.9D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.423798 1 Fe fyyz 89 -0.807933 1 Fe fzzz
77 -0.106869 1 Fe fyyz 88 -0.090881 1 Fe fyzz
67 0.053825 1 Fe fyyz 79 0.035623 1 Fe fzzz
86 0.030294 1 Fe fyyy
Vector 66 Occ=0.000000D+00 E= 6.274045D-01
MO Center= -5.4D-01, 3.8D-13, 5.0D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.044214 1 Fe fxyz 155 -0.693076 2 S dyz
52 0.220534 1 Fe dyz 74 -0.178039 1 Fe fxyz
149 -0.162944 2 S dyz 64 0.087167 1 Fe fxyz
58 -0.040356 1 Fe dyz 109 -0.035740 1 Fe gxxyz
40 -0.033460 1 Fe dyz 34 -0.025603 1 Fe dyz
Vector 67 Occ=0.000000D+00 E= 6.274046D-01
MO Center= -5.4D-01, 4.1D-13, 5.3D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.022107 1 Fe fxyy 85 -2.022107 1 Fe fxzz
154 -0.346538 2 S dyy 156 0.346538 2 S dzz
51 0.110266 1 Fe dyy 53 -0.110266 1 Fe dzz
73 -0.089019 1 Fe fxyy 75 0.089019 1 Fe fxzz
148 -0.081472 2 S dyy 150 0.081472 2 S dzz
Vector 68 Occ=0.000000D+00 E= 6.628688D-01
MO Center= -6.9D-01, -1.3D-12, -1.4D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.228955 1 Fe dyz 34 3.214905 1 Fe dyz
52 -2.105783 1 Fe dyz 116 -1.481748 1 Fe gyyyz
118 -1.481748 1 Fe gyzzz 109 -1.471833 1 Fe gxxyz
46 0.870811 1 Fe dyz 58 0.722924 1 Fe dyz
101 -0.386149 1 Fe gyyyz 103 -0.386149 1 Fe gyzzz
Vector 69 Occ=0.000000D+00 E= 6.628692D-01
MO Center= -6.9D-01, -1.4D-12, -1.5D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.114477 1 Fe dyy 41 -2.114477 1 Fe dzz
33 1.607453 1 Fe dyy 35 -1.607453 1 Fe dzz
51 -1.052892 1 Fe dyy 53 1.052892 1 Fe dzz
115 -0.740874 1 Fe gyyyy 119 0.740874 1 Fe gzzzz
108 -0.735917 1 Fe gxxyy 110 0.735917 1 Fe gxxzz
Vector 70 Occ=0.000000D+00 E= 6.948516D-01
MO Center= -1.0D+00, -3.4D-13, -6.2D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.990197 1 Fe dxy 31 3.053933 1 Fe dxy
49 -2.614426 1 Fe dxy 16 -2.354597 1 Fe py
19 1.870981 1 Fe py 111 -1.398008 1 Fe gxyyy
113 -1.398009 1 Fe gxyzz 106 -1.369767 1 Fe gxxxy
134 -1.201846 2 S py 55 1.176995 1 Fe dxy
Vector 71 Occ=0.000000D+00 E= 6.948516D-01
MO Center= -1.0D+00, -3.4D-13, -2.3D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.990197 1 Fe dxz 32 3.053933 1 Fe dxz
50 -2.614426 1 Fe dxz 17 -2.354597 1 Fe pz
20 1.870981 1 Fe pz 112 -1.398009 1 Fe gxyyz
114 -1.398008 1 Fe gxzzz 107 -1.369767 1 Fe gxxxz
135 -1.201846 2 S pz 56 1.176995 1 Fe dxz
Vector 72 Occ=0.000000D+00 E= 7.909588D-01
MO Center= -8.4D-01, 4.5D-13, 1.6D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.622857 1 Fe px 132 -11.107741 2 S s
7 8.322504 1 Fe s 18 -7.001648 1 Fe px
24 4.465633 1 Fe px 48 3.952041 1 Fe dxx
83 -2.763724 1 Fe fxyy 85 -2.763724 1 Fe fxzz
133 2.683172 2 S px 125 -2.578688 2 S s
Vector 73 Occ=0.000000D+00 E= 9.004146D-01
MO Center= -3.3D-02, -1.0D-13, -1.1D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.928820 1 Fe fxxy 37 2.176007 1 Fe dxy
16 1.759488 1 Fe py 152 1.755038 2 S dxy
31 1.741004 1 Fe dxy 143 -0.933683 2 S py
82 0.855670 1 Fe fxxz 86 -0.859524 1 Fe fyyy
88 -0.859525 1 Fe fyzz 106 -0.789447 1 Fe gxxxy
Vector 74 Occ=0.000000D+00 E= 9.004146D-01
MO Center= -3.3D-02, -1.2D-14, -8.7D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.928820 1 Fe fxxz 38 2.176007 1 Fe dxz
17 1.759488 1 Fe pz 153 1.755038 2 S dxz
32 1.741004 1 Fe dxz 144 -0.933683 2 S pz
81 -0.855670 1 Fe fxxy 87 -0.859525 1 Fe fyyz
89 -0.859524 1 Fe fzzz 107 -0.789447 1 Fe gxxxz
Vector 75 Occ=0.000000D+00 E= 9.157946D-01
MO Center= -7.7D-01, 6.5D-13, 2.1D-13, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.345355 1 Fe s 5 10.841018 1 Fe s
39 -9.082826 1 Fe dyy 41 -9.082826 1 Fe dzz
36 -9.011056 1 Fe dxx 48 -8.892624 1 Fe dxx
51 -8.260952 1 Fe dyy 53 -8.260952 1 Fe dzz
33 -7.707520 1 Fe dyy 35 -7.707520 1 Fe dzz
Vector 76 Occ=0.000000D+00 E= 1.226798D+00
MO Center= -1.2D-01, 1.6D-13, -1.1D-13, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 33.159844 1 Fe px 15 -23.145693 1 Fe px
83 -4.970183 1 Fe fxyy 85 -4.970183 1 Fe fxzz
80 -4.019976 1 Fe fxxx 7 3.518245 1 Fe s
132 -3.488811 2 S s 12 2.689555 1 Fe px
151 -2.217622 2 S dxx 21 -1.493287 1 Fe px
Vector 77 Occ=0.000000D+00 E= 1.259594D+00
MO Center= -6.9D-01, 7.2D-14, -8.1D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.330419 1 Fe pz 17 -24.761173 1 Fe pz
82 -5.534275 1 Fe fxxz 87 -5.356258 1 Fe fyyz
89 -5.356257 1 Fe fzzz 14 2.420115 1 Fe pz
23 -1.560986 1 Fe pz 26 -1.522384 1 Fe pz
77 -1.188763 1 Fe fyyz 79 -1.188763 1 Fe fzzz
Vector 78 Occ=0.000000D+00 E= 1.259594D+00
MO Center= -6.9D-01, -1.3D-12, 7.9D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.330419 1 Fe py 16 -24.761173 1 Fe py
81 -5.534275 1 Fe fxxy 86 -5.356257 1 Fe fyyy
88 -5.356258 1 Fe fyzz 13 2.420115 1 Fe py
22 -1.560986 1 Fe py 25 -1.522384 1 Fe py
76 -1.188763 1 Fe fyyy 78 -1.188763 1 Fe fyzz
Vector 79 Occ=0.000000D+00 E= 1.268158D+00
MO Center= 1.6D-01, 4.7D-13, 5.4D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 11.107799 1 Fe px 125 -10.077917 2 S s
18 -8.302670 1 Fe px 5 4.366022 1 Fe s
39 -3.504162 1 Fe dyy 41 -3.504162 1 Fe dzz
80 3.410674 1 Fe fxxx 132 3.212599 2 S s
139 3.196639 2 S px 6 -2.928032 1 Fe s
Vector 80 Occ=0.000000D+00 E= 1.445359D+00
MO Center= 8.4D-01, -1.3D-12, -7.7D-13, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -15.008854 2 S s 7 14.713420 1 Fe s
125 13.622006 2 S s 18 -8.167487 1 Fe px
24 6.896236 1 Fe px 80 5.886737 1 Fe fxxx
151 -5.634535 2 S dxx 154 -3.869303 2 S dyy
156 -3.869303 2 S dzz 133 3.735172 2 S px
Vector 81 Occ=0.000000D+00 E= 1.513505D+00
MO Center= 1.3D+00, 6.8D-13, 1.5D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.022188 2 S pz 138 -1.625822 2 S pz
144 -1.558946 2 S pz 20 1.202211 1 Fe pz
135 1.157527 2 S pz 82 -1.133297 1 Fe fxxz
140 1.035943 2 S py 137 -0.832889 2 S py
143 -0.798629 2 S py 38 -0.780109 1 Fe dxz
Vector 82 Occ=0.000000D+00 E= 1.513505D+00
MO Center= 1.3D+00, 8.7D-13, -4.4D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.022188 2 S py 137 -1.625822 2 S py
143 -1.558946 2 S py 19 1.202211 1 Fe py
134 1.157527 2 S py 81 -1.133297 1 Fe fxxy
141 -1.035943 2 S pz 138 0.832889 2 S pz
144 0.798629 2 S pz 37 -0.780109 1 Fe dxy
Vector 83 Occ=0.000000D+00 E= 1.870022D+00
MO Center= 8.2D-01, -3.7D-13, -1.5D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 7.205217 2 S px 18 6.003165 1 Fe px
30 3.846402 1 Fe dxx 36 3.860815 1 Fe dxx
80 3.784710 1 Fe fxxx 151 -3.700463 2 S dxx
7 3.212099 1 Fe s 125 -3.151369 2 S s
5 3.058362 1 Fe s 15 -2.935265 1 Fe px
Vector 84 Occ=0.000000D+00 E= 1.932835D+00
MO Center= 1.2D+00, 1.2D-13, 3.3D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.912831 2 S dyz 155 -1.268307 2 S dyz
84 0.383117 1 Fe fxyz 109 -0.383624 1 Fe gxxyz
74 0.337729 1 Fe fxyz 34 0.201531 1 Fe dyz
52 0.158674 1 Fe dyz 40 0.143626 1 Fe dyz
116 -0.108436 1 Fe gyyyz 118 -0.108436 1 Fe gyzzz
Vector 85 Occ=0.000000D+00 E= 1.932835D+00
MO Center= 1.2D+00, 9.8D-14, -5.7D-15, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.956416 2 S dyy 150 -0.956416 2 S dzz
154 -0.634154 2 S dyy 156 0.634154 2 S dzz
83 0.191558 1 Fe fxyy 85 -0.191558 1 Fe fxzz
108 -0.191812 1 Fe gxxyy 110 0.191812 1 Fe gxxzz
73 0.168865 1 Fe fxyy 75 -0.168865 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.032803D+00
MO Center= 6.2D-01, 2.1D-13, 2.7D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 7.916624 1 Fe px 36 6.392804 1 Fe dxx
5 -6.329172 1 Fe s 30 5.709803 1 Fe dxx
39 5.550602 1 Fe dyy 41 5.550602 1 Fe dzz
33 5.311856 1 Fe dyy 35 5.311856 1 Fe dzz
15 -5.119073 1 Fe px 125 -4.676971 2 S s
Vector 87 Occ=0.000000D+00 E= 2.089658D+00
MO Center= 1.3D+00, -8.1D-15, -3.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 2.050344 2 S dxz 147 -1.945589 2 S dxz
20 1.838188 1 Fe pz 32 1.248757 1 Fe dxz
38 1.183950 1 Fe dxz 112 -0.827855 1 Fe gxyyz
114 -0.827855 1 Fe gxzzz 17 -0.774981 1 Fe pz
50 0.608165 1 Fe dxz 144 -0.592131 2 S pz
Vector 88 Occ=0.000000D+00 E= 2.089658D+00
MO Center= 1.3D+00, 2.1D-13, -9.4D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 2.050344 2 S dxy 146 -1.945589 2 S dxy
19 1.838188 1 Fe py 31 1.248757 1 Fe dxy
37 1.183950 1 Fe dxy 111 -0.827855 1 Fe gxyyy
113 -0.827855 1 Fe gxyzz 16 -0.774981 1 Fe py
49 0.608165 1 Fe dxy 143 -0.592131 2 S py
Vector 89 Occ=0.000000D+00 E= 2.109183D+00
MO Center= -5.0D-01, 5.5D-13, 2.4D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.182669 1 Fe s 5 12.134135 1 Fe s
36 -11.050704 1 Fe dxx 30 -10.371738 1 Fe dxx
39 -9.510322 1 Fe dyy 41 -9.510322 1 Fe dzz
33 -8.549578 1 Fe dyy 35 -8.549578 1 Fe dzz
4 6.083425 1 Fe s 6 -5.836009 1 Fe s
Vector 90 Occ=0.000000D+00 E= 2.227178D+00
MO Center= -7.4D-01, 3.9D-13, 8.1D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.071700 1 Fe dyz 40 3.756890 1 Fe dyz
116 -3.651131 1 Fe gyyyz 118 -3.651131 1 Fe gyzzz
109 -3.542521 1 Fe gxxyz 52 -1.149206 1 Fe dyz
46 0.817054 1 Fe dyz 94 -0.658360 1 Fe gxxyz
101 -0.644429 1 Fe gyyyz 103 -0.644429 1 Fe gyzzz
Vector 91 Occ=0.000000D+00 E= 2.227179D+00
MO Center= -7.4D-01, 3.7D-13, 8.0D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.535850 1 Fe dyy 35 -2.535850 1 Fe dzz
39 1.878445 1 Fe dyy 41 -1.878445 1 Fe dzz
115 -1.825565 1 Fe gyyyy 119 1.825565 1 Fe gzzzz
108 -1.771261 1 Fe gxxyy 110 1.771261 1 Fe gxxzz
51 -0.574603 1 Fe dyy 53 0.574603 1 Fe dzz
Vector 92 Occ=0.000000D+00 E= 2.273858D+00
MO Center= -7.1D-01, -1.7D-14, 8.2D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.327947 1 Fe dxy 37 4.059088 1 Fe dxy
106 -3.996415 1 Fe gxxxy 111 -3.561048 1 Fe gxyyy
113 -3.561047 1 Fe gxyzz 49 -1.410765 1 Fe dxy
43 0.891367 1 Fe dxy 96 -0.690064 1 Fe gxyyy
98 -0.690064 1 Fe gxyzz 19 -0.670518 1 Fe py
Vector 93 Occ=0.000000D+00 E= 2.273858D+00
MO Center= -7.1D-01, 1.5D-13, 9.4D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.327947 1 Fe dxz 38 4.059088 1 Fe dxz
107 -3.996415 1 Fe gxxxz 112 -3.561047 1 Fe gxyyz
114 -3.561048 1 Fe gxzzz 50 -1.410765 1 Fe dxz
44 0.891367 1 Fe dxz 97 -0.690064 1 Fe gxyyz
99 -0.690064 1 Fe gxzzz 20 -0.670518 1 Fe pz
Vector 94 Occ=0.000000D+00 E= 2.320606D+00
MO Center= -7.0D-01, -6.5D-13, -7.6D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.757781 1 Fe fyzz 88 -1.453017 1 Fe fyzz
76 -0.919260 1 Fe fyyy 86 0.484338 1 Fe fyyy
68 0.151664 1 Fe fyzz 113 -0.150962 1 Fe gxyzz
77 0.066662 1 Fe fyyz 66 -0.050555 1 Fe fyyy
111 0.050320 1 Fe gxyyy 87 -0.035123 1 Fe fyyz
Vector 95 Occ=0.000000D+00 E= 2.320606D+00
MO Center= -7.0D-01, -6.5D-13, -7.6D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.757781 1 Fe fyyz 87 -1.453017 1 Fe fyyz
79 -0.919260 1 Fe fzzz 89 0.484338 1 Fe fzzz
67 0.151664 1 Fe fyyz 112 -0.150962 1 Fe gxyyz
78 -0.066662 1 Fe fyzz 69 -0.050555 1 Fe fzzz
114 0.050320 1 Fe gxzzz 88 0.035123 1 Fe fyzz
Vector 96 Occ=0.000000D+00 E= 2.364570D+00
MO Center= -6.3D-01, 5.5D-14, -7.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.253848 1 Fe fxyy 75 -2.253848 1 Fe fxzz
83 -1.271198 1 Fe fxyy 85 1.271198 1 Fe fxzz
33 -0.226115 1 Fe dyy 35 0.226115 1 Fe dzz
108 0.216761 1 Fe gxxyy 110 -0.216761 1 Fe gxxzz
39 -0.166507 1 Fe dyy 41 0.166507 1 Fe dzz
Vector 97 Occ=0.000000D+00 E= 2.364570D+00
MO Center= -6.3D-01, 8.4D-14, -7.5D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.507696 1 Fe fxyz 84 -2.542395 1 Fe fxyz
34 -0.452229 1 Fe dyz 109 0.433523 1 Fe gxxyz
40 -0.333013 1 Fe dyz 116 0.317866 1 Fe gyyyz
118 0.317866 1 Fe gyzzz 155 0.313077 2 S dyz
64 0.243511 1 Fe fxyz 149 -0.185264 2 S dyz
Vector 98 Occ=0.000000D+00 E= 2.409470D+00
MO Center= -2.4D-01, -2.6D-11, 1.1D-10, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 12.188749 1 Fe px 15 -8.728905 1 Fe px
5 5.099538 1 Fe s 39 -5.091587 1 Fe dyy
41 -5.091587 1 Fe dzz 33 -4.610724 1 Fe dyy
35 -4.610724 1 Fe dzz 139 4.122601 2 S px
30 3.605217 1 Fe dxx 6 -3.318836 1 Fe s
Vector 99 Occ=0.000000D+00 E= 2.410136D+00
MO Center= -6.2D-01, -3.9D-11, -3.2D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.234028 1 Fe fxxy 72 1.811976 1 Fe fxxz
81 -1.715154 1 Fe fxxy 16 -1.580055 1 Fe py
19 1.495403 1 Fe py 82 -1.391128 1 Fe fxxz
17 -1.281552 1 Fe pz 20 1.212893 1 Fe pz
76 -0.587685 1 Fe fyyy 78 -0.587684 1 Fe fyzz
Vector 100 Occ=0.000000D+00 E= 2.410136D+00
MO Center= -6.2D-01, 6.5D-11, -8.0D-11, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.234028 1 Fe fxxz 71 -1.811976 1 Fe fxxy
82 -1.715154 1 Fe fxxz 17 -1.580055 1 Fe pz
20 1.495403 1 Fe pz 81 1.391128 1 Fe fxxy
16 1.281552 1 Fe py 19 -1.212893 1 Fe py
77 -0.587684 1 Fe fyyz 79 -0.587685 1 Fe fzzz
Vector 101 Occ=0.000000D+00 E= 2.499271D+00
MO Center= -7.3D-01, -2.9D-14, 1.5D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.296594 1 Fe px 18 -2.942731 1 Fe px
125 -2.905484 2 S s 30 -2.474975 1 Fe dxx
36 -2.447244 1 Fe dxx 7 2.141614 1 Fe s
83 -2.089083 1 Fe fxyy 85 -2.089083 1 Fe fxzz
132 -1.948396 2 S s 73 1.534681 1 Fe fxyy
Vector 102 Occ=0.000000D+00 E= 2.985315D+00
MO Center= -6.9D-01, -2.4D-13, -9.6D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.110083 1 Fe gyyyz 118 -3.110083 1 Fe gyzzz
101 -0.307266 1 Fe gyyyz 103 0.307266 1 Fe gyzzz
Vector 103 Occ=0.000000D+00 E= 2.985315D+00
MO Center= -6.9D-01, -2.4D-13, -9.6D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.663643 1 Fe gyyzz 115 -0.778261 1 Fe gyyyy
119 -0.778261 1 Fe gzzzz 102 -0.461106 1 Fe gyyzz
100 0.076713 1 Fe gyyyy 104 0.076713 1 Fe gzzzz
4 -0.045348 1 Fe s
Vector 104 Occ=0.000000D+00 E= 2.996281D+00
MO Center= -6.8D-01, 1.1D-13, -1.6D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.555025 1 Fe gxyyz 114 -2.185015 1 Fe gxzzz
113 -0.770723 1 Fe gxyzz 97 -0.657023 1 Fe gxyyz
111 0.256908 1 Fe gxyyy 99 0.219008 1 Fe gxzzz
98 0.077251 1 Fe gxyzz 77 0.062156 1 Fe fyyz
96 -0.025750 1 Fe gxyyy 87 -0.025461 1 Fe fyyz
Vector 105 Occ=0.000000D+00 E= 2.996281D+00
MO Center= -6.8D-01, 1.1D-13, -1.6D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.555025 1 Fe gxyzz 111 -2.185015 1 Fe gxyyy
112 0.770723 1 Fe gxyyz 98 -0.657023 1 Fe gxyzz
114 -0.256908 1 Fe gxzzz 96 0.219008 1 Fe gxyyy
97 -0.077251 1 Fe gxyyz 78 0.062156 1 Fe fyzz
99 0.025750 1 Fe gxzzz 88 -0.025461 1 Fe fyzz
Vector 106 Occ=0.000000D+00 E= 3.010872D+00
MO Center= -6.7D-01, -3.3D-14, -1.0D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.124349 1 Fe gxxyz 116 -1.137149 1 Fe gyyyz
118 -1.137149 1 Fe gyzzz 94 -0.700347 1 Fe gxxyz
155 -0.244258 2 S dyz 84 0.202468 1 Fe fxyz
101 0.127189 1 Fe gyyyz 103 0.127189 1 Fe gyzzz
149 0.122961 2 S dyz 74 -0.099558 1 Fe fxyz
Vector 107 Occ=0.000000D+00 E= 3.010873D+00
MO Center= -6.7D-01, -3.8D-14, -1.1D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.562175 1 Fe gxxyy 110 -3.562175 1 Fe gxxzz
115 -0.568575 1 Fe gyyyy 119 0.568575 1 Fe gzzzz
93 -0.350175 1 Fe gxxyy 95 0.350175 1 Fe gxxzz
154 -0.122129 2 S dyy 156 0.122129 2 S dzz
83 0.101234 1 Fe fxyy 85 -0.101234 1 Fe fxzz
Vector 108 Occ=0.000000D+00 E= 3.117167D+00
MO Center= -6.6D-01, 3.5D-14, -2.6D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 56.049025 1 Fe pz 17 -46.486887 1 Fe pz
87 -4.858622 1 Fe fyyz 89 -4.858622 1 Fe fzzz
82 -4.072123 1 Fe fxxz 14 3.235149 1 Fe pz
72 -3.129123 1 Fe fxxz 23 -2.672149 1 Fe pz
77 -2.668768 1 Fe fyyz 79 -2.668768 1 Fe fzzz
Vector 109 Occ=0.000000D+00 E= 3.117167D+00
MO Center= -6.6D-01, -5.8D-13, 8.5D-15, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 56.049025 1 Fe py 16 -46.486887 1 Fe py
86 -4.858622 1 Fe fyyy 88 -4.858622 1 Fe fyzz
81 -4.072123 1 Fe fxxy 13 3.235149 1 Fe py
71 -3.129123 1 Fe fxxy 22 -2.672149 1 Fe py
76 -2.668768 1 Fe fyyy 78 -2.668768 1 Fe fyzz
Vector 110 Occ=0.000000D+00 E= 3.163412D+00
MO Center= -7.0D-01, 1.3D-14, -1.2D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 44.887783 1 Fe pz 17 -37.485846 1 Fe pz
82 -4.748101 1 Fe fxxz 87 -3.633710 1 Fe fyyz
89 -3.633709 1 Fe fzzz 112 2.524505 1 Fe gxyyz
114 2.524491 1 Fe gxzzz 14 2.458289 1 Fe pz
107 -2.253905 1 Fe gxxxz 77 -2.220200 1 Fe fyyz
Vector 111 Occ=0.000000D+00 E= 3.163412D+00
MO Center= -7.0D-01, -3.8D-13, 2.1D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 44.887783 1 Fe py 16 -37.485846 1 Fe py
81 -4.748101 1 Fe fxxy 86 -3.633709 1 Fe fyyy
88 -3.633710 1 Fe fyzz 111 2.524491 1 Fe gxyyy
113 2.524505 1 Fe gxyzz 13 2.458289 1 Fe py
106 -2.253905 1 Fe gxxxy 76 -2.220200 1 Fe fyyy
Vector 112 Occ=0.000000D+00 E= 3.244758D+00
MO Center= -7.7D-01, 3.5D-13, -1.6D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 70.043378 1 Fe px 15 -57.246933 1 Fe px
80 -7.767084 1 Fe fxxx 83 -6.409058 1 Fe fxyy
85 -6.409058 1 Fe fxzz 12 4.094183 1 Fe px
7 -3.903488 1 Fe s 73 -3.568968 1 Fe fxyy
75 -3.568968 1 Fe fxzz 21 -3.519745 1 Fe px
Vector 113 Occ=0.000000D+00 E= 3.611116D+00
MO Center= -6.9D-02, 2.8D-14, -2.3D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 6.387652 1 Fe px 15 -5.736337 1 Fe px
132 -4.625300 2 S s 7 4.375307 1 Fe s
108 -3.975429 1 Fe gxxyy 110 -3.975429 1 Fe gxxzz
125 3.698189 2 S s 30 3.588254 1 Fe dxx
36 3.443476 1 Fe dxx 151 -3.428169 2 S dxx
Vector 114 Occ=0.000000D+00 E= 3.852459D+00
MO Center= 8.3D-01, 2.9D-14, 3.9D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.976049 1 Fe px 125 -10.663502 2 S s
15 -9.530392 1 Fe px 124 -7.295292 2 S s
132 6.678707 2 S s 7 -6.396524 1 Fe s
154 3.660652 2 S dyy 156 3.660652 2 S dzz
151 3.127071 2 S dxx 123 3.064092 2 S s
Vector 115 Occ=0.000000D+00 E= 4.911455D+00
MO Center= -7.2D-01, 1.0D-13, 7.7D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.221157 1 Fe s 36 8.579660 1 Fe dxx
30 7.831672 1 Fe dxx 39 7.782713 1 Fe dyy
41 7.782713 1 Fe dzz 33 7.084846 1 Fe dyy
35 7.084846 1 Fe dzz 48 5.376064 1 Fe dxx
51 5.122389 1 Fe dyy 53 5.122389 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.452512D+00
MO Center= -6.9D-01, -5.1D-15, -8.8D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.414053 1 Fe gyyyz 118 3.414053 1 Fe gyzzz
109 3.379318 1 Fe gxxyz 34 -2.723762 1 Fe dyz
40 -2.058295 1 Fe dyz 46 2.046429 1 Fe dyz
52 0.534445 1 Fe dyz 101 -0.272023 1 Fe gyyyz
103 -0.272023 1 Fe gyzzz 94 -0.227834 1 Fe gxxyz
Vector 117 Occ=0.000000D+00 E= 6.452513D+00
MO Center= -6.9D-01, -4.9D-15, -5.2D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.707026 1 Fe gyyyy 119 -1.707026 1 Fe gzzzz
108 1.689658 1 Fe gxxyy 110 -1.689658 1 Fe gxxzz
33 -1.361880 1 Fe dyy 35 1.361880 1 Fe dzz
39 -1.029148 1 Fe dyy 41 1.029148 1 Fe dzz
45 1.023214 1 Fe dyy 47 -1.023214 1 Fe dzz
Vector 118 Occ=0.000000D+00 E= 6.504286D+00
MO Center= -6.9D-01, -9.7D-14, -1.4D-14, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.529361 1 Fe gxyyy 113 3.529361 1 Fe gxyzz
106 3.387356 1 Fe gxxxy 31 -2.883552 1 Fe dxy
37 -2.257935 1 Fe dxy 43 1.955303 1 Fe dxy
19 0.655436 1 Fe py 49 0.606872 1 Fe dxy
16 -0.555840 1 Fe py 112 0.539952 1 Fe gxyyz
Vector 119 Occ=0.000000D+00 E= 6.504286D+00
MO Center= -6.9D-01, 3.0D-14, -4.0D-14, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.529361 1 Fe gxyyz 114 3.529361 1 Fe gxzzz
107 3.387356 1 Fe gxxxz 32 -2.883552 1 Fe dxz
38 -2.257935 1 Fe dxz 44 1.955303 1 Fe dxz
20 0.655436 1 Fe pz 50 0.606872 1 Fe dxz
17 -0.555840 1 Fe pz 111 -0.539952 1 Fe gxyyy
Vector 120 Occ=0.000000D+00 E= 6.575103D+00
MO Center= -6.3D-01, 2.1D-13, 6.1D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.434398 1 Fe px 105 -2.366142 1 Fe gxxxx
30 2.328955 1 Fe dxx 117 2.199233 1 Fe gyyzz
36 1.978719 1 Fe dxx 132 1.651777 2 S s
18 -1.570474 1 Fe px 108 -1.549071 1 Fe gxxyy
110 -1.549071 1 Fe gxxzz 39 -1.404195 1 Fe dyy
Vector 121 Occ=0.000000D+00 E= 7.023578D+00
MO Center= -7.0D-01, -2.3D-13, 1.6D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.642793 1 Fe py 13 9.735563 1 Fe py
71 -8.098117 1 Fe fxxy 76 -8.106992 1 Fe fyyy
78 -8.106992 1 Fe fyzz 22 6.910876 1 Fe py
81 -4.980167 1 Fe fxxy 86 -4.941236 1 Fe fyyy
88 -4.941236 1 Fe fyzz 16 1.286478 1 Fe py
Vector 122 Occ=0.000000D+00 E= 7.023578D+00
MO Center= -7.0D-01, -1.4D-14, 6.1D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.642793 1 Fe pz 14 9.735563 1 Fe pz
72 -8.098117 1 Fe fxxz 77 -8.106992 1 Fe fyyz
79 -8.106992 1 Fe fzzz 23 6.910876 1 Fe pz
82 -4.980167 1 Fe fxxz 87 -4.941236 1 Fe fyyz
89 -4.941236 1 Fe fzzz 17 1.286478 1 Fe pz
Vector 123 Occ=0.000000D+00 E= 7.132077D+00
MO Center= -7.7D-01, 1.1D-13, 1.3D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.964577 1 Fe px 12 10.262160 1 Fe px
70 -8.385676 1 Fe fxxx 73 -8.373309 1 Fe fxyy
75 -8.373309 1 Fe fxzz 21 6.709416 1 Fe px
80 -5.684447 1 Fe fxxx 83 -5.646854 1 Fe fxyy
85 -5.646854 1 Fe fxzz 125 -2.249412 2 S s
Vector 124 Occ=0.000000D+00 E= 8.548044D+00
MO Center= -6.9D-01, 1.6D-14, -3.5D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.554943 1 Fe fyzz 78 -1.323089 1 Fe fyzz
66 -0.851631 1 Fe fyyy 88 0.518320 1 Fe fyzz
76 0.441019 1 Fe fyyy 67 -0.208866 1 Fe fyyz
86 -0.172769 1 Fe fyyy 77 0.108162 1 Fe fyyz
69 0.069621 1 Fe fzzz 87 -0.042373 1 Fe fyyz
Vector 125 Occ=0.000000D+00 E= 8.548044D+00
MO Center= -6.9D-01, 1.6D-14, -3.5D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.554943 1 Fe fyyz 77 -1.323089 1 Fe fyyz
69 -0.851631 1 Fe fzzz 87 0.518320 1 Fe fyyz
79 0.441019 1 Fe fzzz 68 0.208866 1 Fe fyzz
89 -0.172769 1 Fe fzzz 78 -0.108162 1 Fe fyzz
66 -0.069621 1 Fe fyyy 88 0.042373 1 Fe fyzz
Vector 126 Occ=0.000000D+00 E= 8.594198D+00
MO Center= -6.9D-01, -1.4D-16, -5.1D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094163 1 Fe fxyy 65 -2.094163 1 Fe fxzz
73 -1.092646 1 Fe fxyy 75 1.092646 1 Fe fxzz
83 0.450531 1 Fe fxyy 85 -0.450531 1 Fe fxzz
154 -0.035130 2 S dyy 156 0.035130 2 S dzz
93 0.033246 1 Fe gxxyy 95 -0.033246 1 Fe gxxzz
Vector 127 Occ=0.000000D+00 E= 8.594200D+00
MO Center= -6.9D-01, -1.7D-17, -5.0D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.188326 1 Fe fxyz 74 -2.185293 1 Fe fxyz
84 0.901062 1 Fe fxyz 155 -0.070259 2 S dyz
94 0.066501 1 Fe gxxyz
Vector 128 Occ=0.000000D+00 E= 8.627983D+00
MO Center= -6.8D-01, -5.2D-14, -4.8D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.543779 1 Fe fxxy 71 -1.404317 1 Fe fxxy
62 0.718420 1 Fe fxxz 81 0.717589 1 Fe fxxy
66 -0.641925 1 Fe fyyy 68 -0.641864 1 Fe fyzz
72 -0.396610 1 Fe fxxz 76 0.324900 1 Fe fyyy
78 0.324868 1 Fe fyzz 16 0.251224 1 Fe py
Vector 129 Occ=0.000000D+00 E= 8.627983D+00
MO Center= -6.8D-01, 1.9D-15, -5.8D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.543779 1 Fe fxxz 72 -1.404317 1 Fe fxxz
61 -0.718420 1 Fe fxxy 82 0.717589 1 Fe fxxz
67 -0.641864 1 Fe fyyz 69 -0.641925 1 Fe fzzz
71 0.396610 1 Fe fxxy 77 0.324868 1 Fe fyyz
79 0.324900 1 Fe fzzz 17 0.251224 1 Fe pz
Vector 130 Occ=0.000000D+00 E= 8.681250D+00
MO Center= -6.8D-01, -2.4D-14, -6.1D-14, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.770626 1 Fe px 18 -2.646338 1 Fe px
63 -1.625954 1 Fe fxyy 65 -1.625954 1 Fe fxzz
132 -1.242015 2 S s 7 1.082318 1 Fe s
60 1.086760 1 Fe fxxx 73 1.069661 1 Fe fxyy
75 1.069661 1 Fe fxzz 24 0.517764 1 Fe px
Vector 131 Occ=0.000000D+00 E= 9.279285D+00
MO Center= -6.9D-01, -3.0D-14, 2.9D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.221047 1 Fe gyyzz 117 -2.386087 1 Fe gyyzz
100 -0.869698 1 Fe gyyyy 104 -0.869698 1 Fe gzzzz
115 0.398729 1 Fe gyyyy 119 0.398729 1 Fe gzzzz
4 0.039405 1 Fe s
Vector 132 Occ=0.000000D+00 E= 9.279285D+00
MO Center= -6.9D-01, -3.0D-14, 2.9D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.480221 1 Fe gyyyz 103 -3.480221 1 Fe gyzzz
116 -1.591772 1 Fe gyyyz 118 1.591772 1 Fe gyzzz
Vector 133 Occ=0.000000D+00 E= 9.310197D+00
MO Center= -6.9D-01, 4.8D-15, 3.1D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.379655 1 Fe gxyzz 113 -3.366945 1 Fe gxyzz
96 -2.460338 1 Fe gxyyy 111 1.122553 1 Fe gxyyy
97 0.160015 1 Fe gxyyz 112 -0.073006 1 Fe gxyyz
99 -0.053348 1 Fe gxzzz
Vector 134 Occ=0.000000D+00 E= 9.310197D+00
MO Center= -6.9D-01, 5.1D-15, 3.1D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.379655 1 Fe gxyyz 112 -3.366945 1 Fe gxyyz
99 -2.460338 1 Fe gxzzz 114 1.122553 1 Fe gxzzz
98 -0.160015 1 Fe gxyzz 113 0.073006 1 Fe gxyzz
96 0.053348 1 Fe gxyyy
Vector 135 Occ=0.000000D+00 E= 9.327759D+00
MO Center= -6.9D-01, 3.0D-15, 3.2D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.892330 1 Fe gxxyz 109 -3.645157 1 Fe gxxyz
101 -1.322424 1 Fe gyyyz 103 -1.322424 1 Fe gyzzz
116 0.584773 1 Fe gyyyz 118 0.584773 1 Fe gyzzz
155 0.075083 2 S dyz 84 -0.067904 1 Fe fxyz
74 0.051933 1 Fe fxyz 64 -0.043199 1 Fe fxyz
Vector 136 Occ=0.000000D+00 E= 9.327786D+00
MO Center= -6.9D-01, 2.0D-15, 3.0D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.946164 1 Fe gxxyy 95 -3.946164 1 Fe gxxzz
108 -1.822578 1 Fe gxxyy 110 1.822578 1 Fe gxxzz
100 -0.661213 1 Fe gyyyy 104 0.661213 1 Fe gzzzz
115 0.292386 1 Fe gyyyy 119 -0.292386 1 Fe gzzzz
154 0.037541 2 S dyy 156 -0.037541 2 S dzz
Vector 137 Occ=0.000000D+00 E= 9.398712D+00
MO Center= -7.0D-01, -2.2D-14, -4.7D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.468453 1 Fe gxxxy 96 -2.684758 1 Fe gxyyy
98 -2.685858 1 Fe gxyzz 106 -1.595846 1 Fe gxxxy
111 1.402171 1 Fe gxyyy 113 1.402672 1 Fe gxyzz
92 1.266902 1 Fe gxxxz 97 -0.981048 1 Fe gxyyz
99 -0.980646 1 Fe gxzzz 19 0.822742 1 Fe py
Vector 138 Occ=0.000000D+00 E= 9.398712D+00
MO Center= -7.0D-01, -2.5D-14, 3.2D-14, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.468453 1 Fe gxxxz 97 -2.685858 1 Fe gxyyz
99 -2.684758 1 Fe gxzzz 107 -1.595846 1 Fe gxxxz
112 1.402672 1 Fe gxyyz 114 1.402171 1 Fe gxzzz
91 -1.266902 1 Fe gxxxy 96 0.980646 1 Fe gxyyy
98 0.981048 1 Fe gxyzz 20 0.822742 1 Fe pz
Vector 139 Occ=0.000000D+00 E= 9.624926D+00
MO Center= -6.9D-01, 2.1D-15, 1.1D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.775148 1 Fe gxxyy 95 3.775148 1 Fe gxxzz
108 -2.568075 1 Fe gxxyy 110 -2.568075 1 Fe gxxzz
36 1.523138 1 Fe dxx 139 1.365977 2 S px
30 1.298041 1 Fe dxx 125 -1.179125 2 S s
90 -1.153711 1 Fe gxxxx 80 1.141705 1 Fe fxxx
Vector 140 Occ=0.000000D+00 E= 1.098429D+01
MO Center= -7.0D-01, 3.7D-14, 2.3D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.882971 1 Fe s 3 8.070723 1 Fe s
48 7.025473 1 Fe dxx 51 6.881275 1 Fe dyy
53 6.881275 1 Fe dzz 102 -6.335872 1 Fe gyyzz
93 -6.167177 1 Fe gxxyy 95 -6.167177 1 Fe gxxzz
108 -5.836002 1 Fe gxxyy 110 -5.836002 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.216558D+01
MO Center= 1.3D+00, 8.4D-15, -1.4D-14, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.137193 2 S s 125 5.013975 2 S s
132 -3.602282 2 S s 7 3.178278 1 Fe s
122 -3.189131 2 S s 145 -2.508745 2 S dxx
148 -2.513483 2 S dyy 150 -2.513483 2 S dzz
151 -2.100142 2 S dxx 154 -2.054393 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.716965D+01
MO Center= 1.2D+00, 6.2D-15, -1.4D-15, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.332803 2 S py 127 -1.172634 2 S py
137 -0.931009 2 S py 43 -0.831100 1 Fe dxy
31 0.824178 1 Fe dxy 91 -0.652125 1 Fe gxxxy
96 -0.625891 1 Fe gxyyy 98 -0.625891 1 Fe gxyzz
140 0.610745 2 S py 106 -0.453019 1 Fe gxxxy
Vector 143 Occ=0.000000D+00 E= 1.716965D+01
MO Center= 1.2D+00, 9.0D-16, 3.1D-15, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.332803 2 S pz 128 -1.172634 2 S pz
138 -0.931009 2 S pz 44 -0.831100 1 Fe dxz
32 0.824178 1 Fe dxz 92 -0.652125 1 Fe gxxxz
97 -0.625891 1 Fe gxyyz 99 -0.625891 1 Fe gxzzz
141 0.610745 2 S pz 107 -0.453019 1 Fe gxxxz
Vector 144 Occ=0.000000D+00 E= 1.743026D+01
MO Center= 1.1D+00, -2.0D-15, -1.3D-15, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.832624 1 Fe dxx 42 -2.872057 1 Fe dxx
3 -2.440785 1 Fe s 5 -2.102535 1 Fe s
18 1.991970 1 Fe px 90 -1.940687 1 Fe gxxxx
15 -1.868600 1 Fe px 7 -1.615950 1 Fe s
102 1.494618 1 Fe gyyzz 129 -1.350882 2 S px
Vector 145 Occ=0.000000D+00 E= 1.820117D+01
MO Center= -7.0D-01, -1.7D-13, -4.8D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.360468 1 Fe py 13 9.257844 1 Fe py
71 -4.396478 1 Fe fxxy 76 -4.398305 1 Fe fyyy
78 -4.398305 1 Fe fyzz 16 -4.231677 1 Fe py
61 -3.268926 1 Fe fxxy 66 -3.265574 1 Fe fyyy
68 -3.265574 1 Fe fyzz 22 2.506594 1 Fe py
Vector 146 Occ=0.000000D+00 E= 1.820117D+01
MO Center= -7.0D-01, -1.1D-14, -1.6D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.360468 1 Fe pz 14 9.257844 1 Fe pz
72 -4.396478 1 Fe fxxz 77 -4.398305 1 Fe fyyz
79 -4.398305 1 Fe fzzz 17 -4.231677 1 Fe pz
62 -3.268926 1 Fe fxxz 67 -3.265574 1 Fe fyyz
69 -3.265574 1 Fe fzzz 23 2.506594 1 Fe pz
Vector 147 Occ=0.000000D+00 E= 1.828954D+01
MO Center= -7.0D-01, 2.7D-14, -7.2D-14, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.260565 1 Fe px 12 9.568307 1 Fe px
70 -4.561401 1 Fe fxxx 73 -4.548466 1 Fe fxyy
75 -4.548466 1 Fe fxzz 15 -4.313372 1 Fe px
60 -3.271170 1 Fe fxxx 63 -3.270797 1 Fe fxyy
65 -3.270797 1 Fe fxzz 83 -2.749390 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.868457D+01
MO Center= -6.9D-01, -4.5D-15, 3.7D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.002577 1 Fe dyy 35 -9.002577 1 Fe dzz
45 -7.435158 1 Fe dyy 47 7.435158 1 Fe dzz
93 -6.007926 1 Fe gxxyy 95 6.007926 1 Fe gxxzz
100 -6.003959 1 Fe gyyyy 104 6.003959 1 Fe gzzzz
108 -4.794364 1 Fe gxxyy 110 4.794364 1 Fe gxxzz
Vector 149 Occ=0.000000D+00 E= 1.868458D+01
MO Center= -6.9D-01, -1.1D-15, 4.1D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.005153 1 Fe dyz 46 -14.870315 1 Fe dyz
94 -12.015851 1 Fe gxxyz 101 -12.007919 1 Fe gyyyz
103 -12.007919 1 Fe gyzzz 109 -9.588729 1 Fe gxxyz
116 -9.597445 1 Fe gyyyz 118 -9.597445 1 Fe gyzzz
40 -2.276824 1 Fe dyz 52 -0.664984 1 Fe dyz
Vector 150 Occ=0.000000D+00 E= 1.882532D+01
MO Center= -6.8D-01, 1.5D-14, -3.7D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.294952 1 Fe dxy 43 -14.835539 1 Fe dxy
91 -12.092692 1 Fe gxxxy 96 -12.002503 1 Fe gxyyy
98 -12.002503 1 Fe gxyzz 111 -9.822647 1 Fe gxyyy
113 -9.822647 1 Fe gxyzz 106 -9.668877 1 Fe gxxxy
37 -2.002042 1 Fe dxy 19 -1.225394 1 Fe py
Vector 151 Occ=0.000000D+00 E= 1.882532D+01
MO Center= -6.8D-01, 1.5D-14, 4.3D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.294952 1 Fe dxz 44 -14.835539 1 Fe dxz
92 -12.092692 1 Fe gxxxz 97 -12.002503 1 Fe gxyyz
99 -12.002503 1 Fe gxzzz 112 -9.822647 1 Fe gxyyz
114 -9.822647 1 Fe gxzzz 107 -9.668877 1 Fe gxxxz
38 -2.002042 1 Fe dxz 20 -1.225394 1 Fe pz
Vector 152 Occ=0.000000D+00 E= 1.903121D+01
MO Center= -7.2D-01, 1.1D-13, 1.4D-13, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.160389 1 Fe s 5 26.852868 1 Fe s
33 -26.845422 1 Fe dyy 35 -26.845422 1 Fe dzz
30 -23.488273 1 Fe dxx 6 17.836071 1 Fe s
7 12.369534 1 Fe s 45 11.963474 1 Fe dyy
47 11.963474 1 Fe dzz 4 -9.819351 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.950334D+01
MO Center= -5.1D-01, 1.2D-14, -2.7D-16, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 16.660949 1 Fe dxx 42 -10.439775 1 Fe dxx
90 -7.540814 1 Fe gxxxx 3 -7.363483 1 Fe s
105 -6.819801 1 Fe gxxxx 102 5.216259 1 Fe gyyzz
18 -5.122158 1 Fe px 108 -5.022414 1 Fe gxxyy
110 -5.022414 1 Fe gxxzz 93 -4.820473 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.123827D+01
MO Center= -7.0D-01, 1.2D-14, 4.9D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.194805 1 Fe s 30 -44.469884 1 Fe dxx
33 -44.041678 1 Fe dyy 35 -44.041678 1 Fe dzz
5 36.177959 1 Fe s 2 29.190685 1 Fe s
4 -24.452493 1 Fe s 6 20.367745 1 Fe s
7 16.210179 1 Fe s 51 12.118599 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946286D+02
MO Center= 1.3D+00, -1.1D-16, 8.7D-17, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950400 2 S s 122 -1.742098 2 S s
120 -1.553820 2 S s 124 1.179144 2 S s
125 1.170560 2 S s 132 -0.855429 2 S s
123 0.836956 2 S s 7 0.817194 1 Fe s
145 -0.607163 2 S dxx 148 -0.607950 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566887D+02
MO Center= -6.9D-01, -1.1D-18, -2.5D-17, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987086 1 Fe s 2 -0.166754 1 Fe s
3 0.030647 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926070D+01
MO Center= 1.3D+00, 3.2D-16, 3.5D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654061 2 S s 120 0.411125 2 S s
Vector 3 Occ=1.000000D+00 E=-3.040091D+01
MO Center= -6.9D-01, -1.0D-14, -2.9D-14, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.978423 1 Fe s 1 0.178902 1 Fe s
5 0.054597 1 Fe s 4 -0.050736 1 Fe s
3 0.025166 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.623589D+01
MO Center= -6.9D-01, -1.7D-14, 1.3D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.729739 1 Fe py 11 -0.683187 1 Fe pz
Vector 5 Occ=1.000000D+00 E=-2.623589D+01
MO Center= -6.9D-01, 1.6D-14, 1.7D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.729739 1 Fe pz 10 0.683187 1 Fe py
Vector 6 Occ=1.000000D+00 E=-2.622984D+01
MO Center= -6.9D-01, -3.1D-15, -3.8D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.999602 1 Fe px 15 -0.026338 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.243217D+00
MO Center= 1.2D+00, -5.9D-16, 2.8D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.587990 2 S s 122 0.523581 2 S s
121 -0.321346 2 S s 120 -0.119615 2 S s
124 0.029427 2 S s 125 0.027936 2 S s
Vector 8 Occ=1.000000D+00 E=-6.176890D+00
MO Center= 1.3D+00, -2.9D-14, -1.0D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708955 2 S px 126 0.377193 2 S px
136 0.058143 2 S px
Vector 9 Occ=1.000000D+00 E=-6.172888D+00
MO Center= 1.3D+00, -1.5D-14, -2.4D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.612656 2 S pz 130 0.358036 2 S py
128 0.325328 2 S pz 127 0.190122 2 S py
138 0.049044 2 S pz 137 0.028661 2 S py
Vector 10 Occ=1.000000D+00 E=-6.172888D+00
MO Center= 1.3D+00, -2.4D-15, -2.4D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.612656 2 S py 131 -0.358036 2 S pz
127 0.325328 2 S py 128 -0.190122 2 S pz
137 0.049044 2 S py 138 -0.028661 2 S pz
Vector 11 Occ=1.000000D+00 E=-3.720832D+00
MO Center= -7.0D-01, -5.8D-14, -1.9D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.829764 1 Fe s 4 -0.235916 1 Fe s
6 -0.086566 1 Fe s 33 0.072918 1 Fe dyy
35 0.072918 1 Fe dzz 30 0.066400 1 Fe dxx
5 0.055271 1 Fe s 2 -0.049279 1 Fe s
18 0.039138 1 Fe px 48 0.038556 1 Fe dxx
Vector 12 Occ=1.000000D+00 E=-2.473255D+00
MO Center= -6.9D-01, -1.5D-13, 6.7D-14, r^2= 2.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.008648 1 Fe px 18 0.280471 1 Fe px
15 -0.245654 1 Fe px
Vector 13 Occ=1.000000D+00 E=-2.467989D+00
MO Center= -7.0D-01, -1.3D-13, -3.4D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.988939 1 Fe pz 13 0.205057 1 Fe py
20 0.203631 1 Fe pz 17 -0.185962 1 Fe pz
19 0.042223 1 Fe py 16 -0.038559 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.467989D+00
MO Center= -7.0D-01, 6.0D-14, -1.6D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.988939 1 Fe py 14 -0.205057 1 Fe pz
19 0.203631 1 Fe py 16 -0.185962 1 Fe py
20 -0.042223 1 Fe pz 17 0.038559 1 Fe pz
Vector 15 Occ=1.000000D+00 E=-9.002133D-01
MO Center= 1.0D+00, -6.0D-13, 3.7D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.666405 2 S s 123 -0.347929 2 S s
18 0.251388 1 Fe px 125 0.250312 2 S s
122 -0.216416 2 S s 15 -0.173663 1 Fe px
30 0.165032 1 Fe dxx 121 0.100171 2 S s
12 -0.091421 1 Fe px 3 -0.089204 1 Fe s
Vector 16 Occ=1.000000D+00 E=-5.560177D-01
MO Center= 9.8D-01, 6.2D-13, -8.9D-15, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -0.451807 2 S px 30 0.436299 1 Fe dxx
18 0.430496 1 Fe px 15 -0.293297 1 Fe px
125 -0.258361 2 S s 136 -0.258993 2 S px
124 -0.198045 2 S s 129 0.177542 2 S px
33 -0.152436 1 Fe dyy 35 -0.152436 1 Fe dzz
Vector 17 Occ=1.000000D+00 E=-5.326151D-01
MO Center= 2.1D-02, -5.3D-13, -4.1D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.014970 1 Fe dxy 32 -0.819348 1 Fe dxz
140 0.253820 2 S py 141 -0.204900 2 S pz
137 0.127291 2 S py 37 0.107596 1 Fe dxy
49 0.105804 1 Fe dxy 138 -0.102757 2 S pz
19 0.101761 1 Fe py 130 -0.090462 2 S py
Vector 18 Occ=1.000000D+00 E=-5.326151D-01
MO Center= 2.1D-02, 4.3D-13, 6.4D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.014970 1 Fe dxz 31 0.819348 1 Fe dxy
141 0.253820 2 S pz 140 0.204900 2 S py
138 0.127291 2 S pz 38 0.107596 1 Fe dxz
50 0.105804 1 Fe dxz 137 0.102757 2 S py
20 0.101761 1 Fe pz 131 -0.090462 2 S pz
Vector 19 Occ=0.000000D+00 E=-3.539491D-01
MO Center= 3.6D-01, 1.8D-13, 8.4D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.990412 1 Fe dxy 32 -0.416657 1 Fe dxz
140 -0.416715 2 S py 143 -0.281820 2 S py
137 -0.193689 2 S py 141 0.175308 2 S pz
130 0.135736 2 S py 16 -0.133115 1 Fe py
144 0.118559 2 S pz 49 0.089622 1 Fe dxy
Vector 20 Occ=0.000000D+00 E=-3.539491D-01
MO Center= 3.6D-01, 2.4D-12, 5.4D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.990412 1 Fe dxz 31 0.416657 1 Fe dxy
141 -0.416715 2 S pz 144 -0.281820 2 S pz
138 -0.193689 2 S pz 140 -0.175308 2 S py
131 0.135736 2 S pz 17 -0.133115 1 Fe pz
143 -0.118559 2 S py 50 0.089622 1 Fe dxz
Vector 21 Occ=0.000000D+00 E=-3.410867D-01
MO Center= -6.9D-01, -6.2D-13, -4.4D-13, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.839844 1 Fe dyy 35 -0.839844 1 Fe dzz
51 0.111464 1 Fe dyy 53 -0.111464 1 Fe dzz
39 0.065771 1 Fe dyy 41 -0.065771 1 Fe dzz
45 0.031695 1 Fe dyy 47 -0.031695 1 Fe dzz
Vector 22 Occ=0.000000D+00 E=-3.410773D-01
MO Center= -6.9D-01, -5.0D-13, -5.8D-13, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.679683 1 Fe dyz 52 0.222945 1 Fe dyz
40 0.131556 1 Fe dyz 46 0.063392 1 Fe dyz
155 0.037519 2 S dyz 109 0.036246 1 Fe gxxyz
Vector 23 Occ=0.000000D+00 E=-3.394386D-01
MO Center= -6.4D-01, -2.9D-12, -5.9D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.664543 1 Fe dxx 18 0.395568 1 Fe px
15 -0.353461 1 Fe px 33 -0.352141 1 Fe dyy
35 -0.352141 1 Fe dzz 4 -0.224747 1 Fe s
5 -0.216280 1 Fe s 132 -0.179877 2 S s
6 0.155087 1 Fe s 3 0.125829 1 Fe s
Vector 24 Occ=0.000000D+00 E=-2.816431D-01
MO Center= -1.2D+00, -5.9D-13, -1.3D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.575310 1 Fe s 30 0.441167 1 Fe dxx
132 -0.431863 2 S s 15 -0.426447 1 Fe px
139 0.265709 2 S px 4 0.246044 1 Fe s
142 0.239321 2 S px 33 -0.202269 1 Fe dyy
35 -0.202269 1 Fe dzz 5 0.181298 1 Fe s
Vector 25 Occ=0.000000D+00 E=-1.706925D-01
MO Center= -7.4D-01, -1.1D-11, -9.0D-12, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.913428 1 Fe py 17 0.680866 1 Fe pz
25 0.432612 1 Fe py 19 -0.362429 1 Fe py
26 0.322468 1 Fe pz 20 -0.270153 1 Fe pz
143 -0.225822 2 S py 140 -0.202938 2 S py
144 -0.168327 2 S pz 141 -0.151270 2 S pz
Vector 26 Occ=0.000000D+00 E=-1.706925D-01
MO Center= -7.4D-01, -3.0D-12, -4.1D-12, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.913428 1 Fe pz 16 -0.680866 1 Fe py
26 0.432612 1 Fe pz 20 -0.362429 1 Fe pz
25 -0.322468 1 Fe py 19 0.270153 1 Fe py
144 -0.225822 2 S pz 141 -0.202938 2 S pz
143 0.168327 2 S py 140 0.151270 2 S py
Vector 27 Occ=0.000000D+00 E=-1.131427D-01
MO Center= 9.6D-01, -3.6D-11, -3.7D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.622204 1 Fe s 24 0.620018 1 Fe px
7 0.577029 1 Fe s 125 -0.371700 2 S s
27 0.299234 1 Fe px 15 0.275874 1 Fe px
124 -0.241894 2 S s 30 0.210287 1 Fe dxx
132 -0.201244 2 S s 18 -0.139923 1 Fe px
Vector 28 Occ=0.000000D+00 E=-9.148784D-02
MO Center= -3.1D+00, 8.0D-11, 9.9D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.214864 1 Fe s 7 -0.962702 1 Fe s
132 0.833180 2 S s 24 -0.489260 1 Fe px
27 -0.479230 1 Fe px 4 -0.350209 1 Fe s
133 -0.336649 2 S px 5 -0.310280 1 Fe s
6 0.199013 1 Fe s 142 -0.189178 2 S px
Vector 29 Occ=0.000000D+00 E=-7.245423D-02
MO Center= 1.6D-01, -3.4D-11, 9.7D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.920948 1 Fe pz 17 -0.633381 1 Fe pz
28 0.408457 1 Fe py 26 -0.341911 1 Fe pz
135 0.340535 2 S pz 20 0.298011 1 Fe pz
16 -0.280916 1 Fe py 25 -0.151644 1 Fe py
134 0.151033 2 S py 19 0.132173 1 Fe py
Vector 30 Occ=0.000000D+00 E=-7.245423D-02
MO Center= 1.6D-01, 1.0D-10, -1.0D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.920948 1 Fe py 16 -0.633381 1 Fe py
29 -0.408457 1 Fe pz 25 -0.341911 1 Fe py
134 0.340535 2 S py 19 0.298011 1 Fe py
17 0.280916 1 Fe pz 26 0.151644 1 Fe pz
135 -0.151033 2 S pz 20 -0.132173 1 Fe pz
Vector 31 Occ=0.000000D+00 E=-6.278893D-02
MO Center= -6.4D-01, 5.2D-11, 5.5D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.541260 1 Fe dyz 34 -0.303190 1 Fe dyz
52 0.247115 1 Fe dyz 155 0.136524 2 S dyz
84 0.044818 1 Fe fxyz 149 0.033378 2 S dyz
40 0.033082 1 Fe dyz
Vector 32 Occ=0.000000D+00 E=-6.276976D-02
MO Center= -6.4D-01, -4.0D-11, -5.1D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.770564 1 Fe dyy 59 -0.770564 1 Fe dzz
33 -0.151643 1 Fe dyy 35 0.151643 1 Fe dzz
51 0.123657 1 Fe dyy 53 -0.123657 1 Fe dzz
154 0.068276 2 S dyy 156 -0.068276 2 S dzz
Vector 33 Occ=0.000000D+00 E=-5.528683D-02
MO Center= 1.0D+00, -4.8D-11, -5.4D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 8.199888 1 Fe s 132 -8.101977 2 S s
24 3.432380 1 Fe px 133 2.249628 2 S px
57 -1.536183 1 Fe dyy 59 -1.536183 1 Fe dzz
8 1.052965 1 Fe s 54 0.858342 1 Fe dxx
4 0.700789 1 Fe s 27 0.429657 1 Fe px
Vector 34 Occ=0.000000D+00 E=-4.674558D-02
MO Center= -1.6D+00, 5.7D-11, 6.6D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.062335 1 Fe dxy 25 0.653615 1 Fe py
143 -0.393364 2 S py 28 -0.347164 1 Fe py
56 0.300934 1 Fe dxz 16 0.282466 1 Fe py
134 -0.224291 2 S py 49 0.196835 1 Fe dxy
140 -0.182187 2 S py 19 -0.166228 1 Fe py
Vector 35 Occ=0.000000D+00 E=-4.674558D-02
MO Center= -1.6D+00, -9.0D-12, 4.6D-11, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.062335 1 Fe dxz 26 0.653615 1 Fe pz
144 -0.393364 2 S pz 29 -0.347164 1 Fe pz
55 -0.300934 1 Fe dxy 17 0.282466 1 Fe pz
135 -0.224291 2 S pz 50 0.196835 1 Fe dxz
141 -0.182187 2 S pz 20 -0.166228 1 Fe pz
Vector 36 Occ=0.000000D+00 E=-3.318918D-02
MO Center= -4.5D-01, 1.2D-10, 1.5D-10, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.438681 1 Fe s 132 3.933281 2 S s
7 -3.580386 1 Fe s 54 -2.750157 1 Fe dxx
24 -2.490672 1 Fe px 57 -1.031982 1 Fe dyy
59 -1.031982 1 Fe dzz 15 0.854164 1 Fe px
133 -0.510663 2 S px 48 -0.428048 1 Fe dxx
Vector 37 Occ=0.000000D+00 E=-2.944082D-02
MO Center= -9.3D-01, 4.0D-11, 4.7D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.587514 1 Fe s 132 -7.518558 2 S s
24 4.514459 1 Fe px 133 3.541819 2 S px
27 -1.688367 1 Fe px 57 -1.183035 1 Fe dyy
59 -1.183035 1 Fe dzz 4 0.899726 1 Fe s
54 -0.609537 1 Fe dxx 48 -0.450261 1 Fe dxx
Vector 38 Occ=0.000000D+00 E=-8.054727D-03
MO Center= 6.3D-01, -1.2D-10, -2.9D-10, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 3.201080 2 S pz 56 -2.339932 1 Fe dxz
134 1.294848 2 S py 29 -1.087965 1 Fe pz
26 -0.947026 1 Fe pz 55 -0.946511 1 Fe dxy
144 -0.589873 2 S pz 28 -0.440086 1 Fe py
25 -0.383075 1 Fe py 17 -0.343728 1 Fe pz
Vector 39 Occ=0.000000D+00 E=-8.054727D-03
MO Center= 6.3D-01, -9.8D-11, 4.0D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.201080 2 S py 55 -2.339932 1 Fe dxy
135 -1.294848 2 S pz 28 -1.087965 1 Fe py
25 -0.947026 1 Fe py 56 0.946511 1 Fe dxz
143 -0.589873 2 S py 29 0.440086 1 Fe pz
26 0.383075 1 Fe pz 16 -0.343728 1 Fe py
Vector 40 Occ=0.000000D+00 E= 3.229968D-04
MO Center= -4.0D-01, -4.4D-11, -6.2D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.909585 1 Fe s 24 2.362165 1 Fe px
133 -2.171197 2 S px 57 -1.597376 1 Fe dyy
59 -1.597376 1 Fe dzz 125 -1.239163 2 S s
132 -1.108644 2 S s 15 -0.709180 1 Fe px
51 -0.526609 1 Fe dyy 53 -0.526609 1 Fe dzz
Vector 41 Occ=0.000000D+00 E= 3.904690D-02
MO Center= 1.3D-02, -3.0D-11, -4.8D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.807099 1 Fe py 25 -3.638156 1 Fe py
134 2.396883 2 S py 55 -1.553007 1 Fe dxy
19 -1.422729 1 Fe py 17 0.884137 1 Fe pz
26 -0.844902 1 Fe pz 28 0.787784 1 Fe py
13 0.595733 1 Fe py 135 0.556637 2 S pz
Vector 42 Occ=0.000000D+00 E= 3.904690D-02
MO Center= 1.3D-02, 1.0D-11, -2.2D-11, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.807099 1 Fe pz 26 -3.638156 1 Fe pz
135 2.396883 2 S pz 56 -1.553007 1 Fe dxz
20 -1.422729 1 Fe pz 16 -0.884137 1 Fe py
25 0.844902 1 Fe py 29 0.787784 1 Fe pz
14 0.595733 1 Fe pz 134 -0.556637 2 S py
Vector 43 Occ=0.000000D+00 E= 4.251089D-02
MO Center= -3.1D-01, 1.3D-11, 1.2D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -32.642777 2 S s 7 30.096912 1 Fe s
24 14.014182 1 Fe px 133 5.266703 2 S px
15 3.941215 1 Fe px 57 -3.215716 1 Fe dyy
59 -3.215716 1 Fe dzz 4 2.909050 1 Fe s
54 2.723227 1 Fe dxx 18 -2.321527 1 Fe px
Vector 44 Occ=0.000000D+00 E= 8.557515D-02
MO Center= -3.2D-02, 1.6D-12, 2.3D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.180644 1 Fe s 132 -8.759847 2 S s
57 -4.573381 1 Fe dyy 59 -4.573381 1 Fe dzz
133 4.467310 2 S px 54 -4.284563 1 Fe dxx
8 3.964215 1 Fe s 24 3.751628 1 Fe px
5 -2.732721 1 Fe s 51 -2.367581 1 Fe dyy
Vector 45 Occ=0.000000D+00 E= 9.596422D-02
MO Center= -4.3D-01, -3.1D-12, -3.4D-12, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.143032 1 Fe dyz 58 -1.531343 1 Fe dyz
34 -0.916638 1 Fe dyz 155 0.394366 2 S dyz
40 -0.344633 1 Fe dyz 84 0.204175 1 Fe fxyz
109 0.188381 1 Fe gxxyz 116 0.166087 1 Fe gyyyz
118 0.166087 1 Fe gyzzz 149 0.101058 2 S dyz
Vector 46 Occ=0.000000D+00 E= 9.597377D-02
MO Center= -4.3D-01, -9.1D-12, -1.1D-11, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.071503 1 Fe dyy 53 -1.071503 1 Fe dzz
57 -0.765734 1 Fe dyy 59 0.765734 1 Fe dzz
33 -0.458315 1 Fe dyy 35 0.458315 1 Fe dzz
154 0.197188 2 S dyy 156 -0.197188 2 S dzz
39 -0.172329 1 Fe dyy 41 0.172329 1 Fe dzz
Vector 47 Occ=0.000000D+00 E= 1.090797D-01
MO Center= 6.9D-02, -4.0D-11, -3.9D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 29.452765 2 S s 7 -25.368275 1 Fe s
24 -14.799013 1 Fe px 133 -8.372083 2 S px
15 6.621601 1 Fe px 125 -3.547806 2 S s
18 -3.480033 1 Fe px 54 -3.188355 1 Fe dxx
8 2.950126 1 Fe s 4 -2.148938 1 Fe s
Vector 48 Occ=0.000000D+00 E= 1.110876D-01
MO Center= -9.3D-01, -8.4D-13, 1.2D-13, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.698928 1 Fe dxy 49 2.586603 1 Fe dxy
134 2.579801 2 S py 143 -1.355034 2 S py
25 -0.973496 1 Fe py 16 0.930759 1 Fe py
31 -0.889648 1 Fe dxy 19 -0.671624 1 Fe py
56 0.491153 1 Fe dxz 50 -0.470712 1 Fe dxz
Vector 49 Occ=0.000000D+00 E= 1.110876D-01
MO Center= -9.3D-01, -1.4D-12, -7.5D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.698928 1 Fe dxz 50 2.586603 1 Fe dxz
135 2.579801 2 S pz 144 -1.355034 2 S pz
26 -0.973496 1 Fe pz 17 0.930759 1 Fe pz
32 -0.889648 1 Fe dxz 20 -0.671624 1 Fe pz
55 -0.491153 1 Fe dxy 49 0.470712 1 Fe dxy
Vector 50 Occ=0.000000D+00 E= 1.754423D-01
MO Center= 1.9D-01, 1.5D-11, 1.8D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 29.001282 1 Fe s 132 -26.301849 2 S s
24 13.005579 1 Fe px 15 8.391144 1 Fe px
18 -5.903589 1 Fe px 125 -5.457163 2 S s
142 5.161747 2 S px 57 -3.894134 1 Fe dyy
59 -3.894134 1 Fe dzz 133 3.331951 2 S px
Vector 51 Occ=0.000000D+00 E= 2.034898D-01
MO Center= 1.3D+00, 2.9D-11, 1.1D-11, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.883587 2 S py 134 2.793823 2 S py
144 -0.950785 2 S pz 135 0.921188 2 S pz
140 0.841395 2 S py 28 -0.547412 1 Fe py
55 -0.487525 1 Fe dxy 81 0.358893 1 Fe fxxy
152 -0.360480 2 S dxy 19 -0.297344 1 Fe py
Vector 52 Occ=0.000000D+00 E= 2.034898D-01
MO Center= 1.3D+00, -2.1D-12, 1.7D-11, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.883587 2 S pz 135 2.793823 2 S pz
143 0.950785 2 S py 134 -0.921188 2 S py
141 0.841395 2 S pz 29 -0.547412 1 Fe pz
56 -0.487525 1 Fe dxz 82 0.358893 1 Fe fxxz
153 -0.360480 2 S dxz 20 -0.297344 1 Fe pz
Vector 53 Occ=0.000000D+00 E= 2.439975D-01
MO Center= 7.0D-01, -2.2D-14, -3.7D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.395708 2 S dyz 52 -1.035575 1 Fe dyz
84 0.808849 1 Fe fxyz 58 0.359914 1 Fe dyz
34 0.332653 1 Fe dyz 149 0.299436 2 S dyz
40 0.188962 1 Fe dyz 116 -0.091643 1 Fe gyyyz
118 -0.091643 1 Fe gyzzz 74 -0.051069 1 Fe fxyz
Vector 54 Occ=0.000000D+00 E= 2.439996D-01
MO Center= 7.0D-01, 1.0D-13, -1.2D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.697853 2 S dyy 156 -0.697853 2 S dzz
51 -0.517819 1 Fe dyy 53 0.517819 1 Fe dzz
83 0.404403 1 Fe fxyy 85 -0.404403 1 Fe fxzz
57 0.179978 1 Fe dyy 59 -0.179978 1 Fe dzz
33 0.166355 1 Fe dyy 35 -0.166355 1 Fe dzz
Vector 55 Occ=0.000000D+00 E= 2.479540D-01
MO Center= 9.6D-02, 1.0D-12, 6.9D-13, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.429553 2 S s 7 -13.853023 1 Fe s
15 -13.617425 1 Fe px 18 8.368258 1 Fe px
24 -7.113070 1 Fe px 133 -4.915031 2 S px
48 -4.003055 1 Fe dxx 4 -2.466474 1 Fe s
142 -1.842220 2 S px 3 -1.635405 1 Fe s
Vector 56 Occ=0.000000D+00 E= 3.204179D-01
MO Center= 8.6D-01, 2.8D-12, 3.1D-12, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.279783 2 S s 7 -7.150395 1 Fe s
24 -5.729053 1 Fe px 142 -3.440327 2 S px
15 -2.958955 1 Fe px 125 -2.780881 2 S s
54 -2.725744 1 Fe dxx 51 -1.458117 1 Fe dyy
53 -1.458117 1 Fe dzz 4 -1.378459 1 Fe s
Vector 57 Occ=0.000000D+00 E= 3.619531D-01
MO Center= 7.9D-01, -5.4D-12, -9.2D-13, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.598914 1 Fe py 19 -2.749090 1 Fe py
134 2.655099 2 S py 143 -2.662207 2 S py
49 1.983442 1 Fe dxy 25 -1.727718 1 Fe py
55 -1.476667 1 Fe dxy 81 -1.415459 1 Fe fxxy
152 1.195458 2 S dxy 13 0.905208 1 Fe py
Vector 58 Occ=0.000000D+00 E= 3.619531D-01
MO Center= 7.9D-01, 3.3D-13, -4.3D-12, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 5.598914 1 Fe pz 20 -2.749090 1 Fe pz
135 2.655099 2 S pz 144 -2.662207 2 S pz
50 1.983442 1 Fe dxz 26 -1.727718 1 Fe pz
56 -1.476667 1 Fe dxz 82 -1.415459 1 Fe fxxz
153 1.195458 2 S dxz 14 0.905208 1 Fe pz
Vector 59 Occ=0.000000D+00 E= 3.843603D-01
MO Center= -1.1D+00, 8.4D-12, 1.1D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.126103 1 Fe s 48 -6.839969 1 Fe dxx
51 -6.202206 1 Fe dyy 53 -6.202206 1 Fe dzz
54 -5.278307 1 Fe dxx 57 -5.115407 1 Fe dyy
59 -5.115407 1 Fe dzz 8 3.630810 1 Fe s
125 3.641097 2 S s 18 2.866028 1 Fe px
Vector 60 Occ=0.000000D+00 E= 4.194254D-01
MO Center= -6.7D-01, -1.0D-13, -3.5D-12, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.930326 1 Fe pz 87 -2.474731 1 Fe fyyz
89 -2.474729 1 Fe fzzz 82 -2.374517 1 Fe fxxz
26 -2.131573 1 Fe pz 20 -2.085985 1 Fe pz
14 1.679318 1 Fe pz 16 0.775263 1 Fe py
72 -0.602392 1 Fe fxxz 77 -0.600833 1 Fe fyyz
Vector 61 Occ=0.000000D+00 E= 4.194254D-01
MO Center= -6.7D-01, -2.7D-13, 4.4D-13, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.930326 1 Fe py 86 -2.474729 1 Fe fyyy
88 -2.474731 1 Fe fyzz 81 -2.374517 1 Fe fxxy
25 -2.131573 1 Fe py 19 -2.085985 1 Fe py
13 1.679318 1 Fe py 17 -0.775263 1 Fe pz
71 -0.602392 1 Fe fxxy 76 -0.600835 1 Fe fyyy
Vector 62 Occ=0.000000D+00 E= 5.006051D-01
MO Center= 1.1D+00, -1.6D-12, -1.7D-12, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 21.723808 1 Fe px 132 17.495537 2 S s
125 -15.926026 2 S s 7 -15.001434 1 Fe s
18 -13.744407 1 Fe px 24 -8.313947 1 Fe px
133 -5.885446 2 S px 142 4.500379 2 S px
124 3.793045 2 S s 5 3.413819 1 Fe s
Vector 63 Occ=0.000000D+00 E= 6.124306D-01
MO Center= -6.1D-02, 1.3D-12, 1.2D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 16.965234 1 Fe s 132 -11.122502 2 S s
24 6.355879 1 Fe px 51 -2.908150 1 Fe dyy
53 -2.908150 1 Fe dzz 80 2.696443 1 Fe fxxx
4 2.541865 1 Fe s 57 -2.433438 1 Fe dyy
59 -2.433438 1 Fe dzz 125 -2.360677 2 S s
Vector 64 Occ=0.000000D+00 E= 6.249488D-01
MO Center= -6.9D-01, 4.3D-13, 4.8D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.424334 1 Fe fyyz 89 -0.807980 1 Fe fzzz
88 0.352726 1 Fe fyzz 77 -0.151888 1 Fe fyyz
86 -0.117556 1 Fe fyyy 79 0.050668 1 Fe fzzz
67 0.049949 1 Fe fyyz
Vector 65 Occ=0.000000D+00 E= 6.249488D-01
MO Center= -6.9D-01, 4.3D-13, 4.9D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.424334 1 Fe fyzz 86 -0.807980 1 Fe fyyy
87 -0.352726 1 Fe fyyz 78 -0.151888 1 Fe fyzz
89 0.117556 1 Fe fzzz 76 0.050668 1 Fe fyyy
68 0.049949 1 Fe fyzz
Vector 66 Occ=0.000000D+00 E= 6.571294D-01
MO Center= -4.7D-01, 4.9D-13, 6.1D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.039266 1 Fe fxyz 155 -0.740823 2 S dyz
40 0.243098 1 Fe dyz 74 -0.218492 1 Fe fxyz
34 0.181351 1 Fe dyz 149 -0.171511 2 S dyz
109 -0.112259 1 Fe gxxyz 116 -0.097487 1 Fe gyyyz
118 -0.097487 1 Fe gyzzz 64 0.082462 1 Fe fxyz
Vector 67 Occ=0.000000D+00 E= 6.571336D-01
MO Center= -4.7D-01, 4.6D-13, 5.8D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.019627 1 Fe fxyy 85 -2.019627 1 Fe fxzz
154 -0.370407 2 S dyy 156 0.370407 2 S dzz
39 0.121683 1 Fe dyy 41 -0.121683 1 Fe dzz
73 -0.109242 1 Fe fxyy 75 0.109242 1 Fe fxzz
33 0.090787 1 Fe dyy 35 -0.090787 1 Fe dzz
Vector 68 Occ=0.000000D+00 E= 7.330802D-01
MO Center= -7.2D-01, -1.9D-12, -1.0D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.155844 1 Fe dyy 41 -2.155844 1 Fe dzz
33 1.610268 1 Fe dyy 35 -1.610268 1 Fe dzz
51 -1.015073 1 Fe dyy 53 1.015073 1 Fe dzz
115 -0.791716 1 Fe gyyyy 119 0.791716 1 Fe gzzzz
108 -0.759923 1 Fe gxxyy 110 0.759923 1 Fe gxxzz
Vector 69 Occ=0.000000D+00 E= 7.330877D-01
MO Center= -7.2D-01, -1.4D-12, -6.3D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.311719 1 Fe dyz 34 3.220583 1 Fe dyz
52 -2.030165 1 Fe dyz 116 -1.583466 1 Fe gyyyz
118 -1.583466 1 Fe gyzzz 109 -1.519866 1 Fe gxxyz
46 0.888161 1 Fe dyz 58 0.678261 1 Fe dyz
94 -0.419310 1 Fe gxxyz 101 -0.405265 1 Fe gyyyz
Vector 70 Occ=0.000000D+00 E= 7.371194D-01
MO Center= -1.0D+00, 2.3D-12, -1.5D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.005179 1 Fe dxy 31 3.031764 1 Fe dxy
49 -2.581679 1 Fe dxy 16 -2.300237 1 Fe py
19 1.734865 1 Fe py 111 -1.451389 1 Fe gxyyy
113 -1.451388 1 Fe gxyzz 106 -1.407195 1 Fe gxxxy
134 -1.177253 2 S py 55 1.143370 1 Fe dxy
Vector 71 Occ=0.000000D+00 E= 7.371194D-01
MO Center= -1.0D+00, 8.8D-13, 1.7D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.005179 1 Fe dxz 32 3.031764 1 Fe dxz
50 -2.581679 1 Fe dxz 17 -2.300237 1 Fe pz
20 1.734865 1 Fe pz 112 -1.451388 1 Fe gxyyz
114 -1.451389 1 Fe gxzzz 107 -1.407195 1 Fe gxxxz
135 -1.177253 2 S pz 56 1.143370 1 Fe dxz
Vector 72 Occ=0.000000D+00 E= 8.242299D-01
MO Center= -9.2D-01, -2.2D-13, -9.1D-13, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -11.604774 2 S s 15 11.431231 1 Fe px
7 8.807711 1 Fe s 18 -6.769511 1 Fe px
24 4.729901 1 Fe px 48 3.994098 1 Fe dxx
83 -2.751264 1 Fe fxyy 85 -2.751264 1 Fe fxzz
125 -2.745913 2 S s 133 2.724686 2 S px
Vector 73 Occ=0.000000D+00 E= 9.327499D-01
MO Center= -2.5D-02, 3.8D-13, -2.6D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.968854 1 Fe fxxy 37 2.370677 1 Fe dxy
31 1.877279 1 Fe dxy 152 1.823715 2 S dxy
16 1.582914 1 Fe py 86 -0.951726 1 Fe fyyy
88 -0.951693 1 Fe fyzz 143 -0.939070 2 S py
106 -0.856288 1 Fe gxxxy 111 -0.810303 1 Fe gxyyy
Vector 74 Occ=0.000000D+00 E= 9.327499D-01
MO Center= -2.5D-02, 1.4D-14, 5.1D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.968854 1 Fe fxxz 38 2.370677 1 Fe dxz
32 1.877279 1 Fe dxz 153 1.823715 2 S dxz
17 1.582914 1 Fe pz 87 -0.951693 1 Fe fyyz
89 -0.951726 1 Fe fzzz 144 -0.939070 2 S pz
107 -0.856288 1 Fe gxxxz 112 -0.810305 1 Fe gxyyz
Vector 75 Occ=0.000000D+00 E= 9.482178D-01
MO Center= -7.6D-01, 2.3D-13, 1.8D-13, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 19.906034 1 Fe s 5 11.044991 1 Fe s
36 -9.155729 1 Fe dxx 39 -9.189426 1 Fe dyy
41 -9.189426 1 Fe dzz 48 -8.722184 1 Fe dxx
51 -8.133186 1 Fe dyy 53 -8.133186 1 Fe dzz
33 -7.815077 1 Fe dyy 35 -7.815077 1 Fe dzz
Vector 76 Occ=0.000000D+00 E= 1.256875D+00
MO Center= -9.8D-02, -8.7D-15, 5.5D-14, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 33.790262 1 Fe px 15 -24.010459 1 Fe px
83 -4.863839 1 Fe fxyy 85 -4.863839 1 Fe fxzz
80 -3.944737 1 Fe fxxx 7 3.814592 1 Fe s
132 -3.658821 2 S s 12 2.599561 1 Fe px
151 -2.289772 2 S dxx 21 -1.527832 1 Fe px
Vector 77 Occ=0.000000D+00 E= 1.300088D+00
MO Center= 1.6D-01, -7.4D-13, -6.6D-13, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.976761 1 Fe px 125 -10.117413 2 S s
18 -8.104045 1 Fe px 5 4.275020 1 Fe s
132 3.766152 2 S s 39 -3.458671 1 Fe dyy
41 -3.458671 1 Fe dzz 80 3.211398 1 Fe fxxx
139 3.019102 2 S px 6 -2.864783 1 Fe s
Vector 78 Occ=0.000000D+00 E= 1.310949D+00
MO Center= -6.9D-01, 8.7D-14, 4.2D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 35.637475 1 Fe pz 17 -26.019002 1 Fe pz
82 -5.616943 1 Fe fxxz 87 -5.364218 1 Fe fyyz
89 -5.364250 1 Fe fzzz 14 2.415094 1 Fe pz
23 -1.629457 1 Fe pz 26 -1.484139 1 Fe pz
77 -1.225577 1 Fe fyyz 79 -1.225593 1 Fe fzzz
Vector 79 Occ=0.000000D+00 E= 1.310949D+00
MO Center= -6.9D-01, 3.9D-13, 7.3D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.637475 1 Fe py 16 -26.019002 1 Fe py
81 -5.616943 1 Fe fxxy 86 -5.364250 1 Fe fyyy
88 -5.364218 1 Fe fyzz 13 2.415094 1 Fe py
22 -1.629457 1 Fe py 25 -1.484139 1 Fe py
76 -1.225593 1 Fe fyyy 78 -1.225577 1 Fe fyzz
Vector 80 Occ=0.000000D+00 E= 1.471197D+00
MO Center= 8.1D-01, -8.3D-13, -2.0D-13, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -14.583853 2 S s 7 14.295622 1 Fe s
125 13.368319 2 S s 18 -9.341166 1 Fe px
24 6.735560 1 Fe px 80 5.976302 1 Fe fxxx
151 -5.533644 2 S dxx 154 -3.786473 2 S dyy
156 -3.786473 2 S dzz 133 3.604856 2 S px
Vector 81 Occ=0.000000D+00 E= 1.553602D+00
MO Center= 1.3D+00, 1.2D-12, -1.7D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.259038 2 S py 137 -1.821702 2 S py
143 -1.720586 2 S py 19 1.620566 1 Fe py
81 -1.313387 1 Fe fxxy 134 1.276886 2 S py
37 -0.906664 1 Fe dxy 16 -0.836907 1 Fe py
31 -0.730203 1 Fe dxy 152 -0.414473 2 S dxy
Vector 82 Occ=0.000000D+00 E= 1.553602D+00
MO Center= 1.3D+00, -1.1D-13, 5.0D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.259038 2 S pz 138 -1.821702 2 S pz
144 -1.720586 2 S pz 20 1.620566 1 Fe pz
82 -1.313387 1 Fe fxxz 135 1.276886 2 S pz
38 -0.906664 1 Fe dxz 17 -0.836907 1 Fe pz
32 -0.730203 1 Fe dxz 153 -0.414473 2 S dxz
Vector 83 Occ=0.000000D+00 E= 1.898353D+00
MO Center= 8.2D-01, -1.9D-13, -8.6D-14, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 7.357857 2 S px 18 5.852554 1 Fe px
80 3.984223 1 Fe fxxx 30 3.924186 1 Fe dxx
36 3.904299 1 Fe dxx 151 -3.860778 2 S dxx
5 3.438130 1 Fe s 7 3.414175 1 Fe s
39 -3.100170 1 Fe dyy 41 -3.100170 1 Fe dzz
Vector 84 Occ=0.000000D+00 E= 1.971406D+00
MO Center= 1.2D+00, 1.5D-13, 7.4D-16, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.916338 2 S dyz 155 -1.269059 2 S dyz
84 0.417971 1 Fe fxyz 109 -0.355558 1 Fe gxxyz
74 0.282913 1 Fe fxyz 52 0.166952 1 Fe dyz
34 0.164060 1 Fe dyz 40 0.113777 1 Fe dyz
116 -0.080944 1 Fe gyyyz 118 -0.080944 1 Fe gyzzz
Vector 85 Occ=0.000000D+00 E= 1.971406D+00
MO Center= 1.2D+00, 1.7D-13, 4.4D-14, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.958169 2 S dyy 150 -0.958169 2 S dzz
154 -0.634529 2 S dyy 156 0.634529 2 S dzz
83 0.208986 1 Fe fxyy 85 -0.208986 1 Fe fxzz
108 -0.177777 1 Fe gxxyy 110 0.177777 1 Fe gxxzz
73 0.141454 1 Fe fxyy 75 -0.141454 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.065213D+00
MO Center= 8.0D-01, 2.3D-13, 1.2D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.515914 1 Fe px 15 -5.589773 1 Fe px
36 5.316756 1 Fe dxx 125 -4.991089 2 S s
30 4.779653 1 Fe dxx 5 -4.406018 1 Fe s
39 3.986856 1 Fe dyy 41 3.986856 1 Fe dzz
33 3.937114 1 Fe dyy 35 3.937114 1 Fe dzz
Vector 87 Occ=0.000000D+00 E= 2.109210D+00
MO Center= 1.3D+00, 3.3D-13, 6.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -2.031157 2 S dxy 146 1.928180 2 S dxy
19 -1.577174 1 Fe py 31 -1.086009 1 Fe dxy
37 -1.054640 1 Fe dxy 111 0.707866 1 Fe gxyyy
113 0.707866 1 Fe gxyzz 49 -0.646822 1 Fe dxy
81 -0.630507 1 Fe fxxy 143 0.603832 2 S py
Vector 88 Occ=0.000000D+00 E= 2.109210D+00
MO Center= 1.3D+00, 4.7D-15, 3.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -2.031157 2 S dxz 147 1.928180 2 S dxz
20 -1.577174 1 Fe pz 32 -1.086009 1 Fe dxz
38 -1.054640 1 Fe dxz 112 0.707866 1 Fe gxyyz
114 0.707866 1 Fe gxzzz 50 -0.646822 1 Fe dxz
82 -0.630507 1 Fe fxxz 144 0.603832 2 S pz
Vector 89 Occ=0.000000D+00 E= 2.147824D+00
MO Center= -6.2D-01, 2.8D-13, 3.4D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.148114 1 Fe s 5 12.672819 1 Fe s
36 -11.667664 1 Fe dxx 30 -10.948032 1 Fe dxx
39 -10.023334 1 Fe dyy 41 -10.023334 1 Fe dzz
33 -9.047821 1 Fe dyy 35 -9.047821 1 Fe dzz
4 6.255859 1 Fe s 6 -6.046885 1 Fe s
Vector 90 Occ=0.000000D+00 E= 2.331957D+00
MO Center= -7.1D-01, 1.3D-12, 1.1D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.048814 1 Fe dyz 109 -3.724322 1 Fe gxxyz
40 3.666480 1 Fe dyz 116 -3.621496 1 Fe gyyyz
118 -3.621496 1 Fe gyzzz 52 -1.112077 1 Fe dyz
46 0.778030 1 Fe dyz 101 -0.631067 1 Fe gyyyz
103 -0.631067 1 Fe gyzzz 94 -0.621983 1 Fe gxxyz
Vector 91 Occ=0.000000D+00 E= 2.331963D+00
MO Center= -7.1D-01, 1.3D-12, 1.1D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.524406 1 Fe dyy 35 -2.524406 1 Fe dzz
108 -1.862175 1 Fe gxxyy 110 1.862175 1 Fe gxxzz
39 1.833250 1 Fe dyy 41 -1.833250 1 Fe dzz
115 -1.810745 1 Fe gyyyy 119 1.810745 1 Fe gzzzz
51 -0.556035 1 Fe dyy 53 0.556035 1 Fe dzz
Vector 92 Occ=0.000000D+00 E= 2.332989D+00
MO Center= -6.7D-01, -3.5D-13, -6.4D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.356431 1 Fe dxy 106 -4.113738 1 Fe gxxxy
37 4.042741 1 Fe dxy 111 -3.511576 1 Fe gxyyy
113 -3.511577 1 Fe gxyzz 49 -1.334868 1 Fe dxy
43 0.878109 1 Fe dxy 96 -0.685640 1 Fe gxyyy
98 -0.685635 1 Fe gxyzz 91 -0.606149 1 Fe gxxxy
Vector 93 Occ=0.000000D+00 E= 2.332989D+00
MO Center= -6.7D-01, -4.1D-13, 2.4D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.356431 1 Fe dxz 107 -4.113738 1 Fe gxxxz
38 4.042741 1 Fe dxz 112 -3.511577 1 Fe gxyyz
114 -3.511576 1 Fe gxzzz 50 -1.334868 1 Fe dxz
44 0.878109 1 Fe dxz 97 -0.685635 1 Fe gxyyz
99 -0.685640 1 Fe gxzzz 92 -0.606149 1 Fe gxxxz
Vector 94 Occ=0.000000D+00 E= 2.442159D+00
MO Center= -6.5D-01, -1.6D-13, -2.7D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.533404 1 Fe fxyz 84 -2.508980 1 Fe fxyz
109 0.388396 1 Fe gxxyz 155 0.291531 2 S dyz
64 0.221241 1 Fe fxyz 34 -0.202955 1 Fe dyz
149 -0.165833 2 S dyz 40 -0.149243 1 Fe dyz
116 0.114061 1 Fe gyyyz 118 0.114061 1 Fe gyzzz
Vector 95 Occ=0.000000D+00 E= 2.442164D+00
MO Center= -6.5D-01, -1.4D-13, -2.5D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.266709 1 Fe fxyy 75 -2.266709 1 Fe fxzz
83 -1.254496 1 Fe fxyy 85 1.254496 1 Fe fxzz
108 0.194105 1 Fe gxxyy 110 -0.194105 1 Fe gxxzz
154 0.145766 2 S dyy 156 -0.145766 2 S dzz
63 0.110618 1 Fe fxyy 65 -0.110618 1 Fe fxzz
Vector 96 Occ=0.000000D+00 E= 2.448336D+00
MO Center= -7.0D-01, -3.6D-13, -4.5D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.755678 1 Fe fyzz 88 -1.410326 1 Fe fyzz
76 -0.918551 1 Fe fyyy 86 0.470102 1 Fe fyyy
77 -0.237233 1 Fe fyyz 68 0.134177 1 Fe fyzz
87 0.121413 1 Fe fyyz 113 -0.118751 1 Fe gxyzz
79 0.079077 1 Fe fzzz 66 -0.044726 1 Fe fyyy
Vector 97 Occ=0.000000D+00 E= 2.448336D+00
MO Center= -7.0D-01, -3.6D-13, -4.5D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.755678 1 Fe fyyz 87 -1.410326 1 Fe fyyz
79 -0.918551 1 Fe fzzz 89 0.470102 1 Fe fzzz
78 0.237233 1 Fe fyzz 67 0.134177 1 Fe fyyz
88 -0.121413 1 Fe fyzz 112 -0.118751 1 Fe gxyyz
76 -0.079077 1 Fe fyyy 69 -0.044726 1 Fe fzzz
Vector 98 Occ=0.000000D+00 E= 2.471680D+00
MO Center= -2.8D-01, 2.1D-12, 1.6D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.754220 1 Fe px 15 -8.227790 1 Fe px
5 5.274264 1 Fe s 39 -5.163846 1 Fe dyy
41 -5.163846 1 Fe dzz 33 -4.738263 1 Fe dyy
35 -4.738263 1 Fe dzz 139 3.657691 2 S px
6 -3.280198 1 Fe s 125 -3.051162 2 S s
Vector 99 Occ=0.000000D+00 E= 2.485802D+00
MO Center= -6.7D-01, -2.3D-12, -1.1D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.708005 1 Fe fxxy 81 -1.741257 1 Fe fxxy
72 1.218047 1 Fe fxxz 82 -0.783208 1 Fe fxxz
76 -0.607961 1 Fe fyyy 78 -0.607899 1 Fe fyzz
86 0.599843 1 Fe fyyy 88 0.599806 1 Fe fyzz
49 -0.467143 1 Fe dxy 152 -0.411510 2 S dxy
Vector 100 Occ=0.000000D+00 E= 2.485802D+00
MO Center= -6.7D-01, 1.0D-13, -3.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.708005 1 Fe fxxz 82 -1.741257 1 Fe fxxz
71 -1.218047 1 Fe fxxy 81 0.783208 1 Fe fxxy
77 -0.607899 1 Fe fyyz 79 -0.607961 1 Fe fzzz
87 0.599806 1 Fe fyyz 89 0.599843 1 Fe fzzz
50 -0.467143 1 Fe dxz 153 -0.411510 2 S dxz
Vector 101 Occ=0.000000D+00 E= 2.583752D+00
MO Center= -7.7D-01, 8.1D-14, -3.6D-14, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 5.094752 1 Fe px 18 -2.832554 1 Fe px
125 -2.719852 2 S s 30 -2.636964 1 Fe dxx
36 -2.515301 1 Fe dxx 132 -2.083422 2 S s
83 -2.068644 1 Fe fxyy 85 -2.068644 1 Fe fxzz
7 1.997972 1 Fe s 73 1.521674 1 Fe fxyy
Vector 102 Occ=0.000000D+00 E= 3.053825D+00
MO Center= -6.9D-01, 9.7D-14, -5.5D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.549460 1 Fe gxyyz 114 -2.183153 1 Fe gxzzz
113 -0.903780 1 Fe gxyzz 97 -0.678565 1 Fe gxyyz
111 0.301260 1 Fe gxyyy 99 0.226193 1 Fe gxzzz
98 0.093637 1 Fe gxyzz 77 0.049611 1 Fe fyyz
96 -0.031213 1 Fe gxyyy
Vector 103 Occ=0.000000D+00 E= 3.053825D+00
MO Center= -6.9D-01, 9.9D-14, -5.4D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.549460 1 Fe gxyzz 111 -2.183153 1 Fe gxyyy
112 0.903780 1 Fe gxyyz 98 -0.678565 1 Fe gxyzz
114 -0.301260 1 Fe gxzzz 96 0.226193 1 Fe gxyyy
97 -0.093637 1 Fe gxyyz 78 0.049611 1 Fe fyzz
99 0.031213 1 Fe gxzzz
Vector 104 Occ=0.000000D+00 E= 3.056977D+00
MO Center= -6.8D-01, -2.1D-13, -4.1D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.525067 1 Fe gxxyy 110 -3.525067 1 Fe gxxzz
115 -0.610630 1 Fe gyyyy 119 0.610630 1 Fe gzzzz
93 -0.370044 1 Fe gxxyy 95 0.370044 1 Fe gxxzz
154 -0.124580 2 S dyy 156 0.124580 2 S dzz
83 0.116088 1 Fe fxyy 85 -0.116088 1 Fe fxzz
Vector 105 Occ=0.000000D+00 E= 3.056979D+00
MO Center= -6.8D-01, -2.1D-13, -4.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.050157 1 Fe gxxyz 116 -1.221248 1 Fe gyyyz
118 -1.221248 1 Fe gyzzz 94 -0.740105 1 Fe gxxyz
155 -0.249161 2 S dyz 84 0.232175 1 Fe fxyz
74 -0.179072 1 Fe fxyz 149 0.123514 2 S dyz
101 0.116884 1 Fe gyyyz 103 0.116884 1 Fe gyzzz
Vector 106 Occ=0.000000D+00 E= 3.079257D+00
MO Center= -6.9D-01, -1.0D-13, -1.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.673278 1 Fe gyyzz 115 -0.779883 1 Fe gyyyy
119 -0.779883 1 Fe gzzzz 102 -0.482311 1 Fe gyyzz
100 0.080243 1 Fe gyyyy 104 0.080243 1 Fe gzzzz
4 -0.045581 1 Fe s
Vector 107 Occ=0.000000D+00 E= 3.079257D+00
MO Center= -6.9D-01, -1.0D-13, -1.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.116522 1 Fe gyyyz 118 -3.116522 1 Fe gyzzz
101 -0.321398 1 Fe gyyyz 103 0.321398 1 Fe gyzzz
Vector 108 Occ=0.000000D+00 E= 3.179106D+00
MO Center= -6.6D-01, -1.8D-14, -2.2D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 45.832563 1 Fe pz 17 -37.933036 1 Fe pz
87 -4.023276 1 Fe fyyz 89 -4.023289 1 Fe fzzz
82 -3.047062 1 Fe fxxz 72 -2.759294 1 Fe fxxz
14 2.724875 1 Fe pz 112 -2.277786 1 Fe gxyyz
114 -2.277723 1 Fe gxzzz 77 -2.217597 1 Fe fyyz
Vector 109 Occ=0.000000D+00 E= 3.179106D+00
MO Center= -6.6D-01, -2.8D-13, -2.1D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 45.832563 1 Fe py 16 -37.933036 1 Fe py
86 -4.023289 1 Fe fyyy 88 -4.023276 1 Fe fyzz
81 -3.047062 1 Fe fxxy 71 -2.759294 1 Fe fxxy
13 2.724875 1 Fe py 111 -2.277723 1 Fe gxyyy
113 -2.277786 1 Fe gxyzz 76 -2.217586 1 Fe fyyy
Vector 110 Occ=0.000000D+00 E= 3.227731D+00
MO Center= -7.2D-01, -1.4D-14, -3.7D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 54.626828 1 Fe pz 17 -45.517752 1 Fe pz
82 -5.478465 1 Fe fxxz 87 -4.476707 1 Fe fyyz
89 -4.476715 1 Fe fzzz 14 3.088791 1 Fe pz
77 -2.764233 1 Fe fyyz 79 -2.764226 1 Fe fzzz
23 -2.557322 1 Fe pz 72 -2.270070 1 Fe fxxz
Vector 111 Occ=0.000000D+00 E= 3.227731D+00
MO Center= -7.2D-01, -2.8D-13, -2.0D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 54.626828 1 Fe py 16 -45.517752 1 Fe py
81 -5.478465 1 Fe fxxy 86 -4.476715 1 Fe fyyy
88 -4.476707 1 Fe fyzz 13 3.088791 1 Fe py
76 -2.764226 1 Fe fyyy 78 -2.764233 1 Fe fyzz
22 -2.557322 1 Fe py 71 -2.270070 1 Fe fxxy
Vector 112 Occ=0.000000D+00 E= 3.288009D+00
MO Center= -7.6D-01, 1.0D-13, 2.8D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 69.920549 1 Fe px 15 -57.142731 1 Fe px
80 -7.676769 1 Fe fxxx 83 -6.373180 1 Fe fxyy
85 -6.373180 1 Fe fxzz 12 4.149942 1 Fe px
7 -3.685806 1 Fe s 73 -3.633349 1 Fe fxyy
75 -3.633349 1 Fe fxzz 70 -3.489956 1 Fe fxxx
Vector 113 Occ=0.000000D+00 E= 3.654497D+00
MO Center= -2.0D-02, -3.0D-15, -2.6D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.950818 2 S s 7 4.761449 1 Fe s
18 4.500999 1 Fe px 15 -4.280335 1 Fe px
125 4.161826 2 S s 108 -3.894931 1 Fe gxxyy
110 -3.894931 1 Fe gxxzz 151 -3.603067 2 S dxx
30 3.522263 1 Fe dxx 36 3.352809 1 Fe dxx
Vector 114 Occ=0.000000D+00 E= 3.888197D+00
MO Center= 7.6D-01, -2.2D-14, -7.1D-15, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 15.377922 1 Fe px 125 -10.433106 2 S s
15 -9.896270 1 Fe px 124 -7.187074 2 S s
132 6.442777 2 S s 7 -6.155676 1 Fe s
154 3.547327 2 S dyy 156 3.547327 2 S dzz
123 2.992389 2 S s 151 2.957989 2 S dxx
Vector 115 Occ=0.000000D+00 E= 4.984787D+00
MO Center= -7.2D-01, 6.1D-14, 1.3D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.265351 1 Fe s 36 8.536253 1 Fe dxx
30 7.775117 1 Fe dxx 39 7.693869 1 Fe dyy
41 7.693869 1 Fe dzz 33 6.991815 1 Fe dyy
35 6.991815 1 Fe dzz 48 5.370536 1 Fe dxx
51 5.121382 1 Fe dyy 53 5.121382 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.589922D+00
MO Center= -6.9D-01, -7.9D-14, 2.1D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.690053 1 Fe gxxyy 110 -1.690053 1 Fe gxxzz
115 1.694094 1 Fe gyyyy 119 -1.694094 1 Fe gzzzz
33 -1.348820 1 Fe dyy 35 1.348820 1 Fe dzz
45 1.036570 1 Fe dyy 47 -1.036570 1 Fe dzz
39 -1.012721 1 Fe dyy 41 1.012721 1 Fe dzz
Vector 117 Occ=0.000000D+00 E= 6.589924D+00
MO Center= -6.9D-01, -7.0D-14, 2.3D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.380106 1 Fe gxxyz 116 3.388185 1 Fe gyyyz
118 3.388185 1 Fe gyzzz 34 -2.697639 1 Fe dyz
46 2.073153 1 Fe dyz 40 -2.025430 1 Fe dyz
52 0.526400 1 Fe dyz 94 -0.271834 1 Fe gxxyz
101 -0.252538 1 Fe gyyyz 103 -0.252538 1 Fe gyzzz
Vector 118 Occ=0.000000D+00 E= 6.597357D+00
MO Center= -6.9D-01, 2.2D-13, 6.4D-15, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.538110 1 Fe gxyyy 113 3.538110 1 Fe gxyzz
106 3.402054 1 Fe gxxxy 31 -2.884628 1 Fe dxy
37 -2.252671 1 Fe dxy 43 1.990224 1 Fe dxy
19 0.649062 1 Fe py 49 0.605565 1 Fe dxy
16 -0.531237 1 Fe py 91 -0.290481 1 Fe gxxxy
Vector 119 Occ=0.000000D+00 E= 6.597357D+00
MO Center= -6.9D-01, 1.1D-13, 5.8D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.538110 1 Fe gxyyz 114 3.538110 1 Fe gxzzz
107 3.402054 1 Fe gxxxz 32 -2.884628 1 Fe dxz
38 -2.252671 1 Fe dxz 44 1.990224 1 Fe dxz
20 0.649062 1 Fe pz 50 0.605565 1 Fe dxz
17 -0.531237 1 Fe pz 92 -0.290481 1 Fe gxxxz
Vector 120 Occ=0.000000D+00 E= 6.695395D+00
MO Center= -6.3D-01, 2.2D-14, -6.0D-14, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.438130 1 Fe px 105 -2.309343 1 Fe gxxxx
117 2.230984 1 Fe gyyzz 30 2.202939 1 Fe dxx
36 1.861639 1 Fe dxx 132 1.659445 2 S s
108 -1.467484 1 Fe gxxyy 110 -1.467484 1 Fe gxxzz
33 -1.449409 1 Fe dyy 35 -1.449409 1 Fe dzz
Vector 121 Occ=0.000000D+00 E= 7.126050D+00
MO Center= -7.0D-01, -1.3D-13, -3.1D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.685549 1 Fe py 13 9.353562 1 Fe py
71 -7.776923 1 Fe fxxy 76 -7.779649 1 Fe fyyy
78 -7.779653 1 Fe fyzz 22 6.680245 1 Fe py
81 -4.750517 1 Fe fxxy 86 -4.718133 1 Fe fyyy
88 -4.718130 1 Fe fyzz 20 3.025562 1 Fe pz
Vector 122 Occ=0.000000D+00 E= 7.126050D+00
MO Center= -7.0D-01, -2.1D-14, 7.6D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.685549 1 Fe pz 14 9.353562 1 Fe pz
72 -7.776923 1 Fe fxxz 77 -7.779653 1 Fe fyyz
79 -7.779649 1 Fe fzzz 23 6.680245 1 Fe pz
82 -4.750517 1 Fe fxxz 87 -4.718130 1 Fe fyyz
89 -4.718133 1 Fe fzzz 19 -3.025562 1 Fe py
Vector 123 Occ=0.000000D+00 E= 7.204388D+00
MO Center= -7.7D-01, 1.1D-13, 6.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.531245 1 Fe px 12 10.240288 1 Fe px
70 -8.360023 1 Fe fxxx 73 -8.346456 1 Fe fxyy
75 -8.346456 1 Fe fxzz 21 6.726603 1 Fe px
80 -5.653392 1 Fe fxxx 83 -5.612323 1 Fe fxyy
85 -5.612323 1 Fe fxzz 125 -2.241968 2 S s
Vector 124 Occ=0.000000D+00 E= 8.734607D+00
MO Center= -6.9D-01, 7.1D-14, -5.5D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.189845 1 Fe fxyz 74 -2.159800 1 Fe fxyz
84 0.889157 1 Fe fxyz 155 -0.069695 2 S dyz
94 0.036761 1 Fe gxxyz
Vector 125 Occ=0.000000D+00 E= 8.734649D+00
MO Center= -6.9D-01, 7.4D-14, -5.5D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094922 1 Fe fxyy 65 -2.094922 1 Fe fxzz
73 -1.079896 1 Fe fxyy 75 1.079896 1 Fe fxzz
83 0.444576 1 Fe fxyy 85 -0.444576 1 Fe fxzz
154 -0.034846 2 S dyy 156 0.034846 2 S dzz
Vector 126 Occ=0.000000D+00 E= 8.737232D+00
MO Center= -6.9D-01, -1.3D-13, -6.4D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.561717 1 Fe fyzz 78 -1.306752 1 Fe fyzz
66 -0.854344 1 Fe fyyy 88 0.510327 1 Fe fyzz
76 0.435839 1 Fe fyyy 86 -0.170225 1 Fe fyyy
67 -0.109088 1 Fe fyyz 98 -0.074626 1 Fe gxyzz
77 0.055647 1 Fe fyyz 69 0.036381 1 Fe fzzz
Vector 127 Occ=0.000000D+00 E= 8.737232D+00
MO Center= -6.9D-01, -1.3D-13, -6.4D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.561717 1 Fe fyyz 77 -1.306752 1 Fe fyyz
69 -0.854344 1 Fe fzzz 87 0.510327 1 Fe fyyz
79 0.435839 1 Fe fzzz 89 -0.170225 1 Fe fzzz
68 0.109088 1 Fe fyzz 97 -0.074626 1 Fe gxyyz
78 -0.055647 1 Fe fyzz 66 -0.036381 1 Fe fyyy
Vector 128 Occ=0.000000D+00 E= 8.780812D+00
MO Center= -6.8D-01, -3.7D-14, -5.0D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.074406 1 Fe fxxy 62 1.646550 1 Fe fxxz
71 -1.105168 1 Fe fxxy 72 -0.877222 1 Fe fxxz
81 0.590327 1 Fe fxxy 66 -0.519469 1 Fe fyyy
68 -0.520798 1 Fe fyzz 82 0.468569 1 Fe fxxz
67 -0.413381 1 Fe fyyz 69 -0.412326 1 Fe fzzz
Vector 129 Occ=0.000000D+00 E= 8.780812D+00
MO Center= -6.8D-01, -1.0D-14, -3.5D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.074406 1 Fe fxxz 61 -1.646550 1 Fe fxxy
72 -1.105168 1 Fe fxxz 71 0.877222 1 Fe fxxy
82 0.590327 1 Fe fxxz 67 -0.520798 1 Fe fyyz
69 -0.519469 1 Fe fzzz 81 -0.468569 1 Fe fxxy
66 0.412326 1 Fe fyyy 68 0.413381 1 Fe fyzz
Vector 130 Occ=0.000000D+00 E= 8.843697D+00
MO Center= -6.8D-01, -3.4D-14, -7.5D-14, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.686203 1 Fe px 18 -2.602208 1 Fe px
63 -1.625613 1 Fe fxyy 65 -1.625613 1 Fe fxzz
132 -1.226855 2 S s 60 1.088503 1 Fe fxxx
73 1.080344 1 Fe fxyy 75 1.080344 1 Fe fxzz
7 1.072776 1 Fe s 24 0.513844 1 Fe px
Vector 131 Occ=0.000000D+00 E= 9.418809D+00
MO Center= -6.9D-01, -1.0D-14, 4.4D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.380285 1 Fe gxyzz 113 -3.347486 1 Fe gxyzz
96 -2.456477 1 Fe gxyyy 111 1.113909 1 Fe gxyyy
97 0.158618 1 Fe gxyyz 112 -0.071945 1 Fe gxyyz
99 -0.052795 1 Fe gxzzz 68 0.026133 1 Fe fyzz
Vector 132 Occ=0.000000D+00 E= 9.418809D+00
MO Center= -6.9D-01, -1.1D-14, 4.4D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.380285 1 Fe gxyyz 112 -3.347486 1 Fe gxyyz
99 -2.456477 1 Fe gxzzz 114 1.113909 1 Fe gxzzz
98 -0.158618 1 Fe gxyzz 113 0.071945 1 Fe gxyzz
96 0.052795 1 Fe gxyyy 67 0.026133 1 Fe fyyz
Vector 133 Occ=0.000000D+00 E= 9.429855D+00
MO Center= -6.9D-01, 5.6D-14, 6.4D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.478945 1 Fe gyyyz 103 -3.478945 1 Fe gyzzz
116 -1.579128 1 Fe gyyyz 118 1.579128 1 Fe gyzzz
Vector 134 Occ=0.000000D+00 E= 9.429871D+00
MO Center= -6.9D-01, 5.5D-14, 6.4D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.219008 1 Fe gyyzz 117 -2.366885 1 Fe gyyzz
100 -0.869440 1 Fe gyyyy 104 -0.869440 1 Fe gzzzz
115 0.395685 1 Fe gyyyy 119 0.395685 1 Fe gzzzz
4 0.039378 1 Fe s
Vector 135 Occ=0.000000D+00 E= 9.431838D+00
MO Center= -6.9D-01, 1.4D-14, 3.2D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.947114 1 Fe gxxyy 95 -3.947114 1 Fe gxxzz
108 -1.797568 1 Fe gxxyy 110 1.797568 1 Fe gxxzz
100 -0.659063 1 Fe gyyyy 104 0.659063 1 Fe gzzzz
115 0.303873 1 Fe gyyyy 119 -0.303873 1 Fe gzzzz
154 0.037219 2 S dyy 156 -0.037219 2 S dzz
Vector 136 Occ=0.000000D+00 E= 9.432060D+00
MO Center= -6.9D-01, 1.4D-14, 3.1D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.894212 1 Fe gxxyz 109 -3.595127 1 Fe gxxyz
101 -1.318141 1 Fe gyyyz 103 -1.318141 1 Fe gyzzz
116 0.607733 1 Fe gyyyz 118 0.607733 1 Fe gyzzz
155 0.074437 2 S dyz 84 -0.062876 1 Fe fxyz
74 0.042518 1 Fe fxyz 64 -0.025143 1 Fe fxyz
Vector 137 Occ=0.000000D+00 E= 9.508487D+00
MO Center= -7.0D-01, 3.7D-14, 2.9D-14, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.202188 1 Fe gxxxy 96 -2.475668 1 Fe gxyyy
98 -2.467534 1 Fe gxyzz 92 1.844291 1 Fe gxxxz
106 -1.449029 1 Fe gxxxy 97 -1.421169 1 Fe gxyyz
99 -1.425854 1 Fe gxzzz 111 1.300351 1 Fe gxyyy
113 1.296669 1 Fe gxyzz 107 -0.834564 1 Fe gxxxz
Vector 138 Occ=0.000000D+00 E= 9.508487D+00
MO Center= -7.0D-01, -1.7D-14, 4.3D-14, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.202188 1 Fe gxxxz 97 -2.467534 1 Fe gxyyz
99 -2.475668 1 Fe gxzzz 91 -1.844291 1 Fe gxxxy
107 -1.449029 1 Fe gxxxz 96 1.425854 1 Fe gxyyy
98 1.421169 1 Fe gxyzz 112 1.296669 1 Fe gxyyz
114 1.300351 1 Fe gxzzz 106 0.834564 1 Fe gxxxy
Vector 139 Occ=0.000000D+00 E= 9.737069D+00
MO Center= -6.9D-01, 1.1D-14, 1.9D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.819898 1 Fe gxxyy 95 3.819898 1 Fe gxxzz
108 -2.502275 1 Fe gxxyy 110 -2.502275 1 Fe gxxzz
36 1.462368 1 Fe dxx 139 1.355254 2 S px
30 1.237047 1 Fe dxx 125 -1.171964 2 S s
80 1.133906 1 Fe fxxx 90 -1.130177 1 Fe gxxxx
Vector 140 Occ=0.000000D+00 E= 1.106980D+01
MO Center= -7.0D-01, 4.5D-14, 1.6D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.752347 1 Fe s 3 7.922214 1 Fe s
48 6.967601 1 Fe dxx 51 6.823802 1 Fe dyy
53 6.823802 1 Fe dzz 102 -6.338793 1 Fe gyyzz
93 -6.158961 1 Fe gxxyy 95 -6.158961 1 Fe gxxzz
108 -5.863794 1 Fe gxxyy 110 -5.863794 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.218413D+01
MO Center= 1.3D+00, -1.7D-15, 3.5D-15, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.140558 2 S s 125 5.013829 2 S s
132 -3.604019 2 S s 7 3.183374 1 Fe s
122 -3.188032 2 S s 145 -2.508952 2 S dxx
148 -2.515523 2 S dyy 150 -2.515523 2 S dzz
151 -2.100929 2 S dxx 154 -2.054578 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.718841D+01
MO Center= 1.2D+00, 5.3D-15, 2.7D-15, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.243408 2 S py 127 -1.094166 2 S py
137 -0.869389 2 S py 43 -0.755798 1 Fe dxy
31 0.744812 1 Fe dxy 91 -0.592680 1 Fe gxxxy
131 0.588503 2 S pz 96 -0.568065 1 Fe gxyyy
98 -0.568066 1 Fe gxyzz 140 0.570219 2 S py
Vector 143 Occ=0.000000D+00 E= 1.718841D+01
MO Center= 1.2D+00, 1.1D-15, -1.9D-15, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.243408 2 S pz 128 -1.094166 2 S pz
138 -0.869389 2 S pz 44 -0.755798 1 Fe dxz
32 0.744812 1 Fe dxz 92 -0.592680 1 Fe gxxxz
130 -0.588503 2 S py 97 -0.568066 1 Fe gxyyz
99 -0.568065 1 Fe gxzzz 141 0.570219 2 S pz
Vector 144 Occ=0.000000D+00 E= 1.743977D+01
MO Center= 1.1D+00, -6.9D-16, -3.9D-16, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.709154 1 Fe dxx 42 -2.791698 1 Fe dxx
3 -2.432378 1 Fe s 5 -2.107084 1 Fe s
18 2.015927 1 Fe px 15 -1.891960 1 Fe px
90 -1.871865 1 Fe gxxxx 7 -1.594754 1 Fe s
102 1.441120 1 Fe gyyzz 129 -1.354945 2 S px
Vector 145 Occ=0.000000D+00 E= 1.831669D+01
MO Center= -7.0D-01, -7.4D-14, -2.3D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.834498 1 Fe pz 14 8.803664 1 Fe pz
72 -4.175626 1 Fe fxxz 77 -4.175482 1 Fe fyyz
79 -4.175482 1 Fe fzzz 17 -4.021168 1 Fe pz
19 3.144212 1 Fe py 62 -3.112801 1 Fe fxxz
67 -3.111527 1 Fe fyyz 69 -3.111526 1 Fe fzzz
Vector 146 Occ=0.000000D+00 E= 1.831669D+01
MO Center= -7.0D-01, -5.6D-14, -3.5D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 9.834498 1 Fe py 13 8.803664 1 Fe py
71 -4.175626 1 Fe fxxy 76 -4.175482 1 Fe fyyy
78 -4.175482 1 Fe fyzz 16 -4.021168 1 Fe py
20 -3.144212 1 Fe pz 61 -3.112801 1 Fe fxxy
66 -3.111526 1 Fe fyyy 68 -3.111527 1 Fe fyzz
Vector 147 Occ=0.000000D+00 E= 1.838191D+01
MO Center= -7.0D-01, 1.6D-14, -5.8D-14, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.244389 1 Fe px 12 9.546309 1 Fe px
70 -4.543411 1 Fe fxxx 73 -4.530192 1 Fe fxyy
75 -4.530192 1 Fe fxzz 15 -4.326044 1 Fe px
60 -3.270187 1 Fe fxxx 63 -3.269266 1 Fe fxyy
65 -3.269266 1 Fe fxzz 83 -2.738636 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.878293D+01
MO Center= -6.9D-01, -1.5D-16, 5.1D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.001681 1 Fe dyy 35 -9.001681 1 Fe dzz
45 -7.433732 1 Fe dyy 47 7.433732 1 Fe dzz
93 -6.006089 1 Fe gxxyy 95 6.006089 1 Fe gxxzz
100 -6.004544 1 Fe gyyyy 104 6.004544 1 Fe gzzzz
108 -4.793647 1 Fe gxxyy 110 4.793647 1 Fe gxxzz
Vector 149 Occ=0.000000D+00 E= 1.878294D+01
MO Center= -6.9D-01, 1.2D-15, 5.0D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.003356 1 Fe dyz 46 -14.867464 1 Fe dyz
94 -12.012189 1 Fe gxxyz 101 -12.009087 1 Fe gyyyz
103 -12.009087 1 Fe gyzzz 109 -9.587284 1 Fe gxxyz
116 -9.593421 1 Fe gyyyz 118 -9.593421 1 Fe gyzzz
40 -2.279374 1 Fe dyz 52 -0.664376 1 Fe dyz
Vector 150 Occ=0.000000D+00 E= 1.889125D+01
MO Center= -6.8D-01, 3.1D-14, -8.9D-16, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.283997 1 Fe dxy 43 -14.823920 1 Fe dxy
91 -12.083616 1 Fe gxxxy 96 -11.996357 1 Fe gxyyy
98 -11.996364 1 Fe gxyzz 111 -9.814355 1 Fe gxyyy
113 -9.814352 1 Fe gxyzz 106 -9.662981 1 Fe gxxxy
37 -2.001225 1 Fe dxy 19 -1.264713 1 Fe py
Vector 151 Occ=0.000000D+00 E= 1.889125D+01
MO Center= -6.8D-01, 1.3D-14, 5.5D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.283997 1 Fe dxz 44 -14.823920 1 Fe dxz
92 -12.083616 1 Fe gxxxz 97 -11.996364 1 Fe gxyyz
99 -11.996357 1 Fe gxzzz 112 -9.814352 1 Fe gxyyz
114 -9.814355 1 Fe gxzzz 107 -9.662981 1 Fe gxxxz
38 -2.001225 1 Fe dxz 20 -1.264713 1 Fe pz
Vector 152 Occ=0.000000D+00 E= 1.913488D+01
MO Center= -7.2D-01, 7.6D-14, 1.8D-13, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.312902 1 Fe s 5 26.937629 1 Fe s
33 -26.822524 1 Fe dyy 35 -26.822524 1 Fe dzz
30 -23.777860 1 Fe dxx 6 17.963109 1 Fe s
7 12.435999 1 Fe s 45 11.945753 1 Fe dyy
47 11.945753 1 Fe dzz 4 -9.879435 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.958212D+01
MO Center= -5.2D-01, 2.6D-15, -3.3D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 16.239817 1 Fe dxx 42 -10.292211 1 Fe dxx
90 -7.513998 1 Fe gxxxx 105 -6.778205 1 Fe gxxxx
3 -6.720118 1 Fe s 102 5.391728 1 Fe gyyzz
18 -5.151169 1 Fe px 108 -4.893070 1 Fe gxxyy
110 -4.893070 1 Fe gxxzz 93 -4.706191 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.130039D+01
MO Center= -7.0D-01, 9.5D-15, 3.3D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.199265 1 Fe s 30 -44.469038 1 Fe dxx
33 -44.039740 1 Fe dyy 35 -44.039740 1 Fe dzz
5 36.179740 1 Fe s 2 29.190453 1 Fe s
4 -24.454924 1 Fe s 6 20.375140 1 Fe s
7 16.209953 1 Fe s 51 12.121754 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946348D+02
MO Center= 1.3D+00, -4.2D-17, -4.8D-17, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950410 2 S s 122 -1.742109 2 S s
120 -1.553814 2 S s 124 1.179221 2 S s
125 1.170580 2 S s 132 -0.855442 2 S s
123 0.836960 2 S s 7 0.817227 1 Fe s
145 -0.607188 2 S dxx 148 -0.607992 2 S dyy
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Fe -1.309322 0.000000 0.000000 0.038225 -0.000000 -0.000000
2 S 2.363942 0.000000 0.000000 -0.038225 0.000000 0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 16.38 |
----------------------------------------
| WALL | 0.04 | 17.27 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -1661.27021580 -1.7D-02 0.03822 0.03822 0.21828 0.37807 804.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.94381 -0.03822
Restricting large step in mode 1 eval= 1.2D-01 step= 3.2D-01 new= 3.0D-01
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Fe aug-cc-pVTZ 25 119 8s7p5d3f2g
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 14.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
3.66D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1661.2672659076 1.57D-01 3.60D-02 784.8
2 -1661.2715287904 1.88D-02 6.98D-03 816.5
3 -1661.2718391212 7.37D-03 2.88D-03 864.2
4 -1661.2718585482 1.93D-03 6.66D-04 919.7
5 -1661.2718602495 5.68D-04 1.85D-04 967.6
6 -1661.2718604061 1.70D-04 5.24D-05 1007.5
Total DFT energy = -1661.271860406130
One electron energy = -2494.164418133298
Coulomb energy = 808.935132299983
Exchange-Corr. energy = -80.742390446079
Nuclear repulsion energy = 104.699815873265
Numeric. integr. density = 40.999999974755
Total iterative time = 230.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566722D+02
MO Center= -7.7D-01, 2.5D-17, 1.9D-17, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987070 1 Fe s 2 -0.166815 1 Fe s
3 0.030466 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.927123D+01
MO Center= 1.3D+00, 1.6D-16, 1.8D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654066 2 S s 120 0.411089 2 S s
Vector 3 Occ=1.000000D+00 E=-3.045646D+01
MO Center= -7.7D-01, 2.9D-14, 1.7D-14, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.975781 1 Fe s 1 0.178074 1 Fe s
5 0.064109 1 Fe s 4 -0.051938 1 Fe s
3 0.032918 1 Fe s 7 0.028742 1 Fe s
6 0.026197 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.628430D+01
MO Center= -7.7D-01, -1.4D-13, -6.4D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.911268 1 Fe py 11 0.412343 1 Fe pz
16 -0.053151 1 Fe py 19 0.044719 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.628430D+01
MO Center= -7.7D-01, 1.1D-14, -2.5D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.911268 1 Fe pz 10 -0.412343 1 Fe py
17 -0.053151 1 Fe pz 20 0.044719 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.626212D+01
MO Center= -7.7D-01, 1.3D-15, 1.4D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000086 1 Fe px 15 -0.053614 1 Fe px
18 0.043488 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.250462D+00
MO Center= 1.3D+00, 1.2D-14, 3.0D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.586701 2 S s 122 0.524753 2 S s
121 -0.321517 2 S s 120 -0.119668 2 S s
124 0.029719 2 S s 125 0.025362 2 S s
Vector 8 Occ=1.000000D+00 E=-6.188804D+00
MO Center= 1.3D+00, -8.4D-15, -2.2D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.668758 2 S pz 128 0.356207 2 S pz
130 0.235111 2 S py 127 0.125229 2 S py
138 0.053537 2 S pz
Vector 9 Occ=1.000000D+00 E=-6.188804D+00
MO Center= 1.3D+00, 3.6D-15, 9.1D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.668758 2 S py 127 0.356207 2 S py
131 -0.235111 2 S pz 128 -0.125229 2 S pz
137 0.053537 2 S py
Vector 10 Occ=1.000000D+00 E=-6.179749D+00
MO Center= 1.3D+00, 3.1D-14, 2.9D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708963 2 S px 126 0.377454 2 S px
136 0.057345 2 S px
Vector 11 Occ=1.000000D+00 E=-3.885745D+00
MO Center= -7.8D-01, 3.5D-13, 2.9D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.847876 1 Fe s 4 -0.243668 1 Fe s
6 -0.084778 1 Fe s 33 0.067702 1 Fe dyy
35 0.067702 1 Fe dzz 5 0.058665 1 Fe s
30 0.049987 1 Fe dxx 2 -0.043338 1 Fe s
18 0.043289 1 Fe px 15 -0.042036 1 Fe px
Vector 12 Occ=1.000000D+00 E=-2.663142D+00
MO Center= -7.7D-01, -7.9D-13, -1.1D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.976873 1 Fe py 14 0.248963 1 Fe pz
19 0.169210 1 Fe py 16 -0.159711 1 Fe py
20 0.043124 1 Fe pz 17 -0.040704 1 Fe pz
Vector 13 Occ=1.000000D+00 E=-2.663142D+00
MO Center= -7.7D-01, 2.8D-13, -4.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.976873 1 Fe pz 13 -0.248963 1 Fe py
20 0.169210 1 Fe pz 17 -0.159711 1 Fe pz
19 -0.043124 1 Fe py 16 0.040704 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.619866D+00
MO Center= -7.7D-01, 1.1D-13, 9.6D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.007335 1 Fe px 18 0.241365 1 Fe px
15 -0.225661 1 Fe px 21 -0.029096 1 Fe px
Vector 15 Occ=1.000000D+00 E=-9.444905D-01
MO Center= 1.2D+00, 3.7D-12, 3.6D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.710669 2 S s 123 -0.362104 2 S s
125 0.267310 2 S s 122 -0.217910 2 S s
30 0.144727 1 Fe dxx 18 0.123003 1 Fe px
121 0.101436 2 S s 15 -0.081087 1 Fe px
154 0.059679 2 S dyy 156 0.059679 2 S dzz
Vector 16 Occ=1.000000D+00 E=-6.740181D-01
MO Center= -7.7D-01, 4.0D-14, -5.2D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.680911 1 Fe dyz 52 0.075491 1 Fe dyz
40 -0.031340 1 Fe dyz 46 0.029398 1 Fe dyz
Vector 17 Occ=1.000000D+00 E=-6.740160D-01
MO Center= -7.7D-01, 5.8D-14, -9.0D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.840455 1 Fe dyy 35 -0.840455 1 Fe dzz
51 0.037746 1 Fe dyy 53 -0.037746 1 Fe dzz
Vector 18 Occ=1.000000D+00 E=-6.569994D-01
MO Center= -4.1D-01, -3.9D-13, -2.4D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.898735 1 Fe dxx 33 -0.431172 1 Fe dyy
35 -0.431172 1 Fe dzz 18 0.195278 1 Fe px
139 -0.191778 2 S px 15 -0.160121 1 Fe px
124 -0.135457 2 S s 125 -0.112850 2 S s
136 -0.103856 2 S px 132 -0.090790 2 S s
Vector 19 Occ=1.000000D+00 E=-6.436325D-01
MO Center= -6.1D-01, 6.6D-12, 2.5D-12, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.522092 1 Fe dxy 32 0.519999 1 Fe dxz
140 0.150506 2 S py 49 0.086566 1 Fe dxy
137 0.071967 2 S py 130 -0.051652 2 S py
141 0.051418 2 S pz 152 -0.043959 2 S dxy
43 0.038464 1 Fe dxy 143 0.034066 2 S py
Vector 20 Occ=1.000000D+00 E=-6.436325D-01
MO Center= -6.1D-01, -1.1D-12, 3.6D-12, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.522092 1 Fe dxz 31 -0.519999 1 Fe dxy
141 0.150506 2 S pz 50 0.086566 1 Fe dxz
138 0.071967 2 S pz 131 -0.051652 2 S pz
140 -0.051418 2 S py 153 -0.043959 2 S dxz
44 0.038464 1 Fe dxz 144 0.034066 2 S pz
Vector 21 Occ=1.000000D+00 E=-5.290099D-01
MO Center= 6.1D-01, 6.9D-12, 6.4D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.475145 2 S px 30 0.300846 1 Fe dxx
15 -0.226017 1 Fe px 136 0.216652 2 S px
33 -0.194009 1 Fe dyy 35 -0.194009 1 Fe dzz
4 -0.182452 1 Fe s 125 0.169850 2 S s
5 -0.163851 1 Fe s 129 -0.155366 2 S px
Vector 22 Occ=1.000000D+00 E=-5.170823D-01
MO Center= 1.1D+00, -6.5D-11, -1.2D-10, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.528498 2 S pz 32 -0.465411 1 Fe dxz
140 0.287508 2 S py 31 -0.253188 1 Fe dxy
138 0.243354 2 S pz 144 0.232631 2 S pz
131 -0.169945 2 S pz 137 0.132387 2 S py
143 0.126554 2 S py 130 -0.092452 2 S py
Vector 23 Occ=1.000000D+00 E=-5.170823D-01
MO Center= 1.1D+00, -3.5D-11, 2.0D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 0.528498 2 S py 31 -0.465411 1 Fe dxy
141 -0.287508 2 S pz 32 0.253188 1 Fe dxz
137 0.243354 2 S py 143 0.232631 2 S py
130 -0.169945 2 S py 138 -0.132387 2 S pz
144 -0.126554 2 S pz 131 0.092452 2 S pz
Vector 24 Occ=0.000000D+00 E=-3.305573D-01
MO Center= -1.1D+00, -2.3D-11, -2.3D-11, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.360475 1 Fe px 139 -0.299675 2 S px
4 -0.281093 1 Fe s 7 -0.280479 1 Fe s
5 -0.237177 1 Fe s 30 -0.214971 1 Fe dxx
142 -0.172690 2 S px 6 0.169108 1 Fe s
136 -0.131778 2 S px 132 0.122669 2 S s
Vector 25 Occ=0.000000D+00 E=-2.134913D-01
MO Center= -8.1D-01, 1.3D-11, 9.8D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.863172 1 Fe py 17 0.638423 1 Fe pz
25 0.342694 1 Fe py 26 0.253465 1 Fe pz
19 -0.244113 1 Fe py 20 -0.180552 1 Fe pz
140 -0.157773 2 S py 143 -0.155399 2 S py
141 -0.116693 2 S pz 144 -0.114937 2 S pz
Vector 26 Occ=0.000000D+00 E=-2.134913D-01
MO Center= -8.1D-01, -1.2D-13, 3.3D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.863172 1 Fe pz 16 -0.638423 1 Fe py
26 0.342694 1 Fe pz 25 -0.253465 1 Fe py
20 -0.244113 1 Fe pz 19 0.180552 1 Fe py
141 -0.157773 2 S pz 144 -0.155399 2 S pz
140 0.116693 2 S py 143 0.114937 2 S py
Vector 27 Occ=0.000000D+00 E=-1.332133D-01
MO Center= 2.8D-01, 7.4D-11, 7.8D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.687081 1 Fe px 7 0.597795 1 Fe s
15 0.375533 1 Fe px 8 0.304105 1 Fe s
125 -0.301179 2 S s 124 -0.291923 2 S s
27 0.198149 1 Fe px 48 -0.168389 1 Fe dxx
18 -0.166634 1 Fe px 30 0.130040 1 Fe dxx
Vector 28 Occ=0.000000D+00 E=-1.038613D-01
MO Center= -2.4D+00, -2.0D-09, -2.0D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.240923 2 S s 7 -1.022427 1 Fe s
8 0.976513 1 Fe s 24 -0.739835 1 Fe px
4 -0.415069 1 Fe s 15 -0.408654 1 Fe px
5 -0.401693 1 Fe s 133 -0.399196 2 S px
18 0.295630 1 Fe px 142 -0.288470 2 S px
Vector 29 Occ=0.000000D+00 E=-7.997589D-02
MO Center= -6.9D-01, -4.4D-09, -4.4D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.695044 1 Fe dyy 59 -0.695044 1 Fe dzz
51 0.222398 1 Fe dyy 53 -0.222398 1 Fe dzz
33 -0.101841 1 Fe dyy 35 0.101841 1 Fe dzz
154 0.095947 2 S dyy 156 -0.095947 2 S dzz
39 0.028975 1 Fe dyy 41 -0.028975 1 Fe dzz
Vector 30 Occ=0.000000D+00 E=-7.997587D-02
MO Center= -6.9D-01, -4.5D-09, -4.4D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.390087 1 Fe dyz 52 0.444798 1 Fe dyz
34 -0.203684 1 Fe dyz 155 0.191895 2 S dyz
40 0.057950 1 Fe dyz 149 0.045287 2 S dyz
84 0.032213 1 Fe fxyz
Vector 31 Occ=0.000000D+00 E=-7.940909D-02
MO Center= 5.1D-03, 4.5D-09, 4.4D-09, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.686776 1 Fe pz 28 -0.601843 1 Fe py
17 -0.572810 1 Fe pz 16 0.501972 1 Fe py
135 0.306958 2 S pz 134 -0.268997 2 S py
20 0.246698 1 Fe pz 19 -0.216189 1 Fe py
26 -0.155663 1 Fe pz 25 0.136413 1 Fe py
Vector 32 Occ=0.000000D+00 E=-7.940909D-02
MO Center= 5.1D-03, 4.9D-09, 4.8D-09, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.686776 1 Fe py 29 0.601843 1 Fe pz
16 -0.572810 1 Fe py 17 -0.501972 1 Fe pz
134 0.306958 2 S py 135 0.268997 2 S pz
19 0.246698 1 Fe py 20 0.216189 1 Fe pz
25 -0.155663 1 Fe py 26 -0.136413 1 Fe pz
Vector 33 Occ=0.000000D+00 E=-6.602707D-02
MO Center= 1.4D+00, -6.6D-10, -6.7D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -3.805560 2 S s 7 3.758623 1 Fe s
24 1.659963 1 Fe px 133 1.232635 2 S px
57 -0.944243 1 Fe dyy 59 -0.944243 1 Fe dzz
8 0.817848 1 Fe s 54 0.805529 1 Fe dxx
27 0.653077 1 Fe px 15 -0.437565 1 Fe px
Vector 34 Occ=0.000000D+00 E=-5.788199D-02
MO Center= -1.5D+00, 7.5D-10, 6.5D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.421826 1 Fe dxy 56 1.226965 1 Fe dxz
143 -0.259640 2 S py 25 0.253247 1 Fe py
49 0.230785 1 Fe dxy 144 -0.224057 2 S pz
26 0.218539 1 Fe pz 50 0.199156 1 Fe dxz
16 0.161016 1 Fe py 28 -0.160840 1 Fe py
Vector 35 Occ=0.000000D+00 E=-5.788199D-02
MO Center= -1.5D+00, -4.0D-11, 8.3D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.421826 1 Fe dxz 55 -1.226965 1 Fe dxy
144 -0.259640 2 S pz 26 0.253247 1 Fe pz
50 0.230785 1 Fe dxz 143 0.224057 2 S py
25 -0.218539 1 Fe py 49 -0.199156 1 Fe dxy
17 0.161016 1 Fe pz 29 -0.160840 1 Fe pz
Vector 36 Occ=0.000000D+00 E=-4.519780D-02
MO Center= -1.9D+00, 4.6D-10, 4.4D-10, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.551178 1 Fe s 132 -4.723474 2 S s
24 2.575383 1 Fe px 8 2.525096 1 Fe s
133 2.327261 2 S px 57 -1.487706 1 Fe dyy
59 -1.487706 1 Fe dzz 15 1.213869 1 Fe px
54 -1.161549 1 Fe dxx 27 -1.073037 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.815384D-02
MO Center= 1.4D-01, -1.5D-09, -1.5D-09, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.366662 1 Fe s 132 -5.697077 2 S s
24 3.848748 1 Fe px 8 -3.397240 1 Fe s
54 2.121063 1 Fe dxx 133 1.899584 2 S px
27 -0.911793 1 Fe px 15 -0.707124 1 Fe px
4 0.441239 1 Fe s 5 -0.374724 1 Fe s
Vector 38 Occ=0.000000D+00 E=-1.883599D-02
MO Center= 6.5D-01, -6.5D-11, 1.9D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 -2.121909 2 S pz 134 1.962988 2 S py
56 1.490483 1 Fe dxz 55 -1.378853 1 Fe dxy
29 0.855506 1 Fe pz 28 -0.791433 1 Fe py
26 0.507974 1 Fe pz 25 -0.469929 1 Fe py
144 0.359557 2 S pz 50 0.350248 1 Fe dxz
Vector 39 Occ=0.000000D+00 E=-1.883599D-02
MO Center= 6.5D-01, 8.3D-10, 7.7D-10, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.121909 2 S py 135 1.962988 2 S pz
55 -1.490483 1 Fe dxy 56 -1.378853 1 Fe dxz
28 -0.855506 1 Fe py 29 -0.791433 1 Fe pz
25 -0.507974 1 Fe py 26 -0.469929 1 Fe pz
143 -0.359557 2 S py 49 -0.350248 1 Fe dxy
Vector 40 Occ=0.000000D+00 E=-1.019091D-02
MO Center= -4.2D-01, 7.7D-10, 7.8D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.068387 1 Fe s 133 -2.472159 2 S px
7 -2.448122 1 Fe s 132 1.866565 2 S s
57 -1.265547 1 Fe dyy 59 -1.265547 1 Fe dzz
125 -1.128142 2 S s 15 -0.979810 1 Fe px
24 0.693232 1 Fe px 51 -0.417032 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 2.285613D-02
MO Center= -5.9D-01, 1.1D-09, 1.1D-09, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.290035 2 S s 7 -16.439357 1 Fe s
24 -8.635902 1 Fe px 15 -3.518652 1 Fe px
54 -3.158668 1 Fe dxx 133 -2.410775 2 S px
142 -1.998445 2 S px 18 1.984955 1 Fe px
57 1.815328 1 Fe dyy 59 1.815328 1 Fe dzz
Vector 42 Occ=0.000000D+00 E= 2.383075D-02
MO Center= -1.6D-01, -4.2D-11, -3.6D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.585805 1 Fe pz 26 -2.551452 1 Fe pz
16 -2.296780 1 Fe py 25 2.266267 1 Fe py
135 1.425623 2 S pz 134 -1.266276 2 S py
56 -1.049604 1 Fe dxz 20 -0.929512 1 Fe pz
55 0.932286 1 Fe dxy 19 0.825617 1 Fe py
Vector 43 Occ=0.000000D+00 E= 2.383075D-02
MO Center= -1.6D-01, -9.1D-11, -8.7D-11, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.585805 1 Fe py 25 -2.551452 1 Fe py
17 2.296780 1 Fe pz 26 -2.266267 1 Fe pz
134 1.425623 2 S py 135 1.266276 2 S pz
55 -1.049604 1 Fe dxy 19 -0.929512 1 Fe py
56 -0.932286 1 Fe dxz 20 -0.825617 1 Fe pz
Vector 44 Occ=0.000000D+00 E= 6.835192D-02
MO Center= 5.0D-01, -1.0D-10, -1.1D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.398217 1 Fe s 132 -14.458086 2 S s
24 7.112396 1 Fe px 133 5.642665 2 S px
57 -4.615456 1 Fe dyy 59 -4.615456 1 Fe dzz
8 3.491564 1 Fe s 54 -2.744439 1 Fe dxx
5 -2.546878 1 Fe s 15 -2.508209 1 Fe px
Vector 45 Occ=0.000000D+00 E= 6.885910D-02
MO Center= -4.9D-01, 4.5D-11, 4.6D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.040356 1 Fe dyz 58 -1.651349 1 Fe dyz
34 -0.645106 1 Fe dyz 155 0.440638 2 S dyz
40 -0.214116 1 Fe dyz 109 0.150387 1 Fe gxxyz
116 0.140907 1 Fe gyyyz 118 0.140907 1 Fe gyzzz
84 0.134364 1 Fe fxyz 149 0.106764 2 S dyz
Vector 46 Occ=0.000000D+00 E= 6.885914D-02
MO Center= -4.9D-01, 4.8D-11, 4.8D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.020178 1 Fe dyy 53 -1.020178 1 Fe dzz
57 -0.825674 1 Fe dyy 59 0.825674 1 Fe dzz
33 -0.322553 1 Fe dyy 35 0.322553 1 Fe dzz
154 0.220319 2 S dyy 156 -0.220319 2 S dzz
39 -0.107057 1 Fe dyy 41 0.107057 1 Fe dzz
Vector 47 Occ=0.000000D+00 E= 8.138587D-02
MO Center= -9.3D-01, 5.2D-11, 4.3D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.193571 1 Fe dxy 134 -1.896974 2 S py
56 1.842792 1 Fe dxz 49 -1.757053 1 Fe dxy
135 -1.593624 2 S pz 50 -1.476078 1 Fe dxz
143 0.816956 2 S py 144 0.686315 2 S pz
25 0.644704 1 Fe py 26 0.541608 1 Fe pz
Vector 48 Occ=0.000000D+00 E= 8.138587D-02
MO Center= -9.3D-01, -1.1D-11, -3.7D-13, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.193571 1 Fe dxz 135 -1.896974 2 S pz
55 -1.842792 1 Fe dxy 50 -1.757053 1 Fe dxz
134 1.593624 2 S py 49 1.476078 1 Fe dxy
144 0.816956 2 S pz 143 -0.686315 2 S py
26 0.644704 1 Fe pz 25 -0.541608 1 Fe py
Vector 49 Occ=0.000000D+00 E= 9.367170D-02
MO Center= -7.2D-01, -2.7D-11, -2.6D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.786605 2 S s 7 -20.319753 1 Fe s
24 -14.410742 1 Fe px 133 -7.330178 2 S px
15 4.527083 1 Fe px 54 -4.507776 1 Fe dxx
8 3.549478 1 Fe s 125 -2.299254 2 S s
4 -2.123869 1 Fe s 18 -2.076173 1 Fe px
Vector 50 Occ=0.000000D+00 E= 1.491310D-01
MO Center= 8.9D-02, 9.4D-12, 9.1D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 21.015442 1 Fe s 132 -17.655313 2 S s
24 9.528855 1 Fe px 15 7.266690 1 Fe px
18 -5.103251 1 Fe px 125 -4.512266 2 S s
142 4.517282 2 S px 57 -3.376342 1 Fe dyy
59 -3.376342 1 Fe dzz 8 2.288921 1 Fe s
Vector 51 Occ=0.000000D+00 E= 1.838778D-01
MO Center= 8.1D-01, -2.6D-11, -2.7D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.420873 2 S dyz 52 -0.985115 1 Fe dyz
84 0.620012 1 Fe fxyz 58 0.354737 1 Fe dyz
149 0.307260 2 S dyz 34 0.245210 1 Fe dyz
40 0.063235 1 Fe dyz 116 -0.053868 1 Fe gyyyz
118 -0.053868 1 Fe gyzzz 74 -0.044106 1 Fe fxyz
Vector 52 Occ=0.000000D+00 E= 1.838778D-01
MO Center= 8.1D-01, -2.7D-11, -2.7D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.710436 2 S dyy 156 -0.710436 2 S dzz
51 -0.492558 1 Fe dyy 53 0.492558 1 Fe dzz
83 0.310006 1 Fe fxyy 85 -0.310006 1 Fe fxzz
57 0.177368 1 Fe dyy 59 -0.177368 1 Fe dzz
148 0.153630 2 S dyy 150 -0.153630 2 S dzz
Vector 53 Occ=0.000000D+00 E= 1.884237D-01
MO Center= 1.5D+00, 1.9D-11, 1.5D-11, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.361046 2 S pz 135 2.312196 2 S pz
143 1.866744 2 S py 134 -1.828121 2 S py
141 0.674247 2 S pz 140 -0.533089 2 S py
17 0.466036 1 Fe pz 56 -0.418934 1 Fe dxz
29 -0.414983 1 Fe pz 20 -0.388205 1 Fe pz
Vector 54 Occ=0.000000D+00 E= 1.884237D-01
MO Center= 1.5D+00, -5.6D-13, 3.3D-12, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.361046 2 S py 134 2.312196 2 S py
144 -1.866744 2 S pz 135 1.828121 2 S pz
140 0.674247 2 S py 141 0.533089 2 S pz
16 0.466036 1 Fe py 55 -0.418934 1 Fe dxy
28 -0.414983 1 Fe py 19 -0.388205 1 Fe py
Vector 55 Occ=0.000000D+00 E= 2.275543D-01
MO Center= 1.5D-01, 7.0D-11, 7.1D-11, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.331110 2 S s 15 -8.811628 1 Fe px
7 -8.133172 1 Fe s 18 5.089475 1 Fe px
24 -4.080586 1 Fe px 133 -4.087194 2 S px
48 -2.983758 1 Fe dxx 4 -1.288448 1 Fe s
8 1.235865 1 Fe s 80 1.150579 1 Fe fxxx
Vector 56 Occ=0.000000D+00 E= 2.928676D-01
MO Center= 1.1D+00, -3.4D-11, -3.5D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.675847 2 S s 15 -6.152605 1 Fe px
24 -4.984443 1 Fe px 7 -4.660485 1 Fe s
142 -3.810540 2 S px 18 3.144389 1 Fe px
54 -2.880645 1 Fe dxx 125 -2.329745 2 S s
48 -1.722329 1 Fe dxx 51 -1.514019 1 Fe dyy
Vector 57 Occ=0.000000D+00 E= 3.231267D-01
MO Center= 5.9D-01, 1.8D-11, 1.8D-11, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -1.648662 2 S py 144 -1.638606 2 S pz
16 1.617380 1 Fe py 17 1.607514 1 Fe pz
134 1.552732 2 S py 135 1.543261 2 S pz
49 1.421364 1 Fe dxy 50 1.412695 1 Fe dxz
55 -0.956880 1 Fe dxy 56 -0.951043 1 Fe dxz
Vector 58 Occ=0.000000D+00 E= 3.231267D-01
MO Center= 5.9D-01, -1.2D-12, -7.9D-13, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 1.648662 2 S pz 143 -1.638606 2 S py
17 -1.617380 1 Fe pz 16 1.607514 1 Fe py
135 -1.552732 2 S pz 134 1.543261 2 S py
50 -1.421364 1 Fe dxz 49 1.412695 1 Fe dxy
56 0.956880 1 Fe dxz 55 -0.951043 1 Fe dxy
Vector 59 Occ=0.000000D+00 E= 3.606298D-01
MO Center= -9.0D-01, 2.9D-11, 3.4D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.758579 1 Fe s 48 -6.770899 1 Fe dxx
51 -6.121254 1 Fe dyy 53 -6.121254 1 Fe dzz
57 -5.325837 1 Fe dyy 59 -5.325837 1 Fe dzz
54 -5.025847 1 Fe dxx 8 3.728764 1 Fe s
125 3.562741 2 S s 132 -3.505306 2 S s
Vector 60 Occ=0.000000D+00 E= 3.794705D-01
MO Center= -6.8D-01, 3.0D-13, -6.9D-12, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.725091 1 Fe py 17 -5.278380 1 Fe pz
19 -2.469857 1 Fe py 81 -2.067560 1 Fe fxxy
86 -1.987546 1 Fe fyyy 88 -1.987546 1 Fe fyzz
25 -1.974554 1 Fe py 20 1.938538 1 Fe pz
82 1.622784 1 Fe fxxz 87 1.559982 1 Fe fyyz
Vector 61 Occ=0.000000D+00 E= 3.794705D-01
MO Center= -6.8D-01, 5.5D-12, 8.0D-12, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.725091 1 Fe pz 16 5.278380 1 Fe py
20 -2.469857 1 Fe pz 82 -2.067560 1 Fe fxxz
87 -1.987546 1 Fe fyyz 89 -1.987546 1 Fe fzzz
26 -1.974554 1 Fe pz 19 -1.938538 1 Fe py
81 -1.622784 1 Fe fxxy 86 -1.559982 1 Fe fyyy
Vector 62 Occ=0.000000D+00 E= 4.670631D-01
MO Center= 8.2D-01, -9.4D-12, -9.4D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.455136 1 Fe px 132 16.595437 2 S s
125 -13.932493 2 S s 18 -12.070325 1 Fe px
7 -11.836220 1 Fe s 24 -8.380475 1 Fe px
133 -5.634532 2 S px 142 3.832073 2 S px
124 3.411715 2 S s 12 2.425161 1 Fe px
Vector 63 Occ=0.000000D+00 E= 5.519886D-01
MO Center= -9.8D-02, -2.5D-12, -3.1D-12, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 13.883136 1 Fe s 132 -9.793986 2 S s
24 6.044432 1 Fe px 125 -2.445186 2 S s
80 2.233006 1 Fe fxxx 51 -2.217008 1 Fe dyy
53 -2.217008 1 Fe dzz 57 -1.947035 1 Fe dyy
59 -1.947035 1 Fe dzz 4 1.814565 1 Fe s
Vector 64 Occ=0.000000D+00 E= 5.854275D-01
MO Center= -7.7D-01, 2.0D-12, 1.9D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.288370 1 Fe fyyz 88 -0.807506 1 Fe fyzz
89 -0.762796 1 Fe fzzz 86 0.269171 1 Fe fyyy
77 -0.102968 1 Fe fyyz 67 0.050743 1 Fe fyyz
78 0.036335 1 Fe fyzz 79 0.034320 1 Fe fzzz
112 -0.026597 1 Fe gxyyz
Vector 65 Occ=0.000000D+00 E= 5.854275D-01
MO Center= -7.7D-01, 2.0D-12, 1.9D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.288370 1 Fe fyzz 87 0.807506 1 Fe fyyz
86 -0.762796 1 Fe fyyy 89 -0.269171 1 Fe fzzz
78 -0.102968 1 Fe fyzz 68 0.050743 1 Fe fyzz
77 -0.036335 1 Fe fyyz 76 0.034320 1 Fe fyyy
113 -0.026597 1 Fe gxyzz
Vector 66 Occ=0.000000D+00 E= 6.196991D-01
MO Center= -6.5D-01, 3.7D-12, 3.7D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.996493 1 Fe fxyy 85 -1.996493 1 Fe fxzz
154 -0.271722 2 S dyy 156 0.271722 2 S dzz
51 0.096332 1 Fe dyy 53 -0.096332 1 Fe dzz
73 -0.092980 1 Fe fxyy 75 0.092980 1 Fe fxzz
148 -0.076016 2 S dyy 150 0.076016 2 S dzz
Vector 67 Occ=0.000000D+00 E= 6.196991D-01
MO Center= -6.5D-01, 3.7D-12, 3.7D-12, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.992985 1 Fe fxyz 155 -0.543444 2 S dyz
52 0.192679 1 Fe dyz 74 -0.185959 1 Fe fxyz
149 -0.152031 2 S dyz 40 -0.100911 1 Fe dyz
64 0.086885 1 Fe fxyz 34 -0.076055 1 Fe dyz
58 -0.035622 1 Fe dyz 116 0.032861 1 Fe gyyyz
Vector 68 Occ=0.000000D+00 E= 6.732701D-01
MO Center= -7.6D-01, 1.4D-12, 1.6D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.234873 1 Fe dyz 34 3.219545 1 Fe dyz
52 -2.102238 1 Fe dyz 109 -1.490358 1 Fe gxxyz
116 -1.486443 1 Fe gyyyz 118 -1.486443 1 Fe gyzzz
46 0.871387 1 Fe dyz 58 0.716821 1 Fe dyz
101 -0.388409 1 Fe gyyyz 103 -0.388409 1 Fe gyzzz
Vector 69 Occ=0.000000D+00 E= 6.732713D-01
MO Center= -7.6D-01, 1.4D-12, 1.6D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.117437 1 Fe dyy 41 -2.117437 1 Fe dzz
33 1.609771 1 Fe dyy 35 -1.609771 1 Fe dzz
51 -1.051120 1 Fe dyy 53 1.051120 1 Fe dzz
108 -0.745178 1 Fe gxxyy 110 0.745178 1 Fe gxxzz
115 -0.743221 1 Fe gyyyy 119 0.743221 1 Fe gzzzz
Vector 70 Occ=0.000000D+00 E= 6.987319D-01
MO Center= -1.0D+00, -7.3D-12, -9.1D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.589623 1 Fe dxy 31 2.745422 1 Fe dxy
49 -2.179271 1 Fe dxy 38 2.124283 1 Fe dxz
32 1.624697 1 Fe dxz 16 -1.382261 1 Fe py
50 -1.289659 1 Fe dxz 111 -1.269159 1 Fe gxyyy
113 -1.269159 1 Fe gxyzz 106 -1.248611 1 Fe gxxxy
Vector 71 Occ=0.000000D+00 E= 6.987319D-01
MO Center= -1.0D+00, -1.2D-11, -1.1D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.589623 1 Fe dxz 32 2.745422 1 Fe dxz
50 -2.179271 1 Fe dxz 37 -2.124283 1 Fe dxy
31 -1.624697 1 Fe dxy 17 -1.382261 1 Fe pz
49 1.289659 1 Fe dxy 112 -1.269159 1 Fe gxyyz
114 -1.269159 1 Fe gxzzz 107 -1.248611 1 Fe gxxxz
Vector 72 Occ=0.000000D+00 E= 7.882639D-01
MO Center= -9.9D-01, -3.7D-11, -3.7D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.547893 1 Fe px 132 -7.376775 2 S s
7 7.153169 1 Fe s 18 -6.737119 1 Fe px
24 3.280405 1 Fe px 48 2.599421 1 Fe dxx
83 -2.226296 1 Fe fxyy 85 -2.226296 1 Fe fxzz
133 2.110235 2 S px 36 -1.985617 1 Fe dxx
Vector 73 Occ=0.000000D+00 E= 8.462613D-01
MO Center= -1.3D-01, 7.9D-12, 1.1D-11, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.277676 1 Fe fxxz 17 1.743363 1 Fe pz
81 1.536923 1 Fe fxxy 38 1.217600 1 Fe dxz
153 1.211521 2 S dxz 16 1.176381 1 Fe py
20 -1.028498 1 Fe pz 32 0.931288 1 Fe dxz
37 0.821608 1 Fe dxy 152 0.817506 2 S dxy
Vector 74 Occ=0.000000D+00 E= 8.462613D-01
MO Center= -1.3D-01, 3.1D-12, -2.9D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.277676 1 Fe fxxy 16 1.743363 1 Fe py
82 -1.536923 1 Fe fxxz 37 1.217600 1 Fe dxy
152 1.211521 2 S dxy 17 -1.176381 1 Fe pz
19 -1.028498 1 Fe py 31 0.931288 1 Fe dxy
38 -0.821608 1 Fe dxz 153 -0.817506 2 S dxz
Vector 75 Occ=0.000000D+00 E= 9.104299D-01
MO Center= -7.7D-01, 3.5D-12, 2.5D-12, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 21.063580 1 Fe s 5 10.892811 1 Fe s
36 -9.243186 1 Fe dxx 39 -8.930704 1 Fe dyy
41 -8.930704 1 Fe dzz 48 -8.881794 1 Fe dxx
51 -8.145182 1 Fe dyy 53 -8.145182 1 Fe dzz
30 -7.828291 1 Fe dxx 33 -7.597739 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.160287D+00
MO Center= -2.3D-02, -5.4D-12, -5.4D-12, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 7.529381 1 Fe px 125 -5.831475 2 S s
5 4.571252 1 Fe s 39 -3.798937 1 Fe dyy
41 -3.798937 1 Fe dzz 83 -3.413293 1 Fe fxyy
85 -3.413293 1 Fe fxzz 33 -2.960993 1 Fe dyy
35 -2.960993 1 Fe dzz 6 -2.884183 1 Fe s
Vector 77 Occ=0.000000D+00 E= 1.262051D+00
MO Center= 1.3D-01, 2.3D-11, 2.3D-11, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 30.582458 1 Fe px 15 -24.551028 1 Fe px
125 7.696165 2 S s 132 -4.676154 2 S s
80 -4.591240 1 Fe fxxx 83 -3.510108 1 Fe fxyy
85 -3.510108 1 Fe fxzz 154 -2.464661 2 S dyy
156 -2.464661 2 S dzz 7 2.418916 1 Fe s
Vector 78 Occ=0.000000D+00 E= 1.266682D+00
MO Center= -7.7D-01, -1.2D-11, 3.2D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.523093 1 Fe py 16 -25.026574 1 Fe py
81 -5.426983 1 Fe fxxy 86 -5.336378 1 Fe fyyy
88 -5.336379 1 Fe fyzz 13 2.399352 1 Fe py
22 -1.560107 1 Fe py 25 -1.441412 1 Fe py
71 -1.182003 1 Fe fxxy 76 -1.182157 1 Fe fyyy
Vector 79 Occ=0.000000D+00 E= 1.266682D+00
MO Center= -7.7D-01, 7.1D-13, -1.0D-11, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.523093 1 Fe pz 17 -25.026574 1 Fe pz
82 -5.426983 1 Fe fxxz 87 -5.336379 1 Fe fyyz
89 -5.336378 1 Fe fzzz 14 2.399352 1 Fe pz
23 -1.560107 1 Fe pz 26 -1.441412 1 Fe pz
72 -1.182003 1 Fe fxxz 77 -1.182158 1 Fe fyyz
Vector 80 Occ=0.000000D+00 E= 1.430692D+00
MO Center= 6.3D-01, 4.1D-13, 7.3D-13, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 17.098067 1 Fe px 132 12.828672 2 S s
7 -12.094481 1 Fe s 125 -11.730271 2 S s
15 -8.695785 1 Fe px 24 -6.383040 1 Fe px
80 -5.796412 1 Fe fxxx 151 4.678241 2 S dxx
83 -3.757993 1 Fe fxyy 85 -3.757993 1 Fe fxzz
Vector 81 Occ=0.000000D+00 E= 1.506419D+00
MO Center= 1.3D+00, -4.4D-14, -5.7D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.148112 2 S pz 138 -1.810265 2 S pz
144 -1.741365 2 S pz 20 1.513084 1 Fe pz
135 1.259434 2 S pz 82 -1.020846 1 Fe fxxz
17 -0.840604 1 Fe pz 38 -0.637694 1 Fe dxz
32 -0.493030 1 Fe dxz 131 0.408738 2 S pz
Vector 82 Occ=0.000000D+00 E= 1.506419D+00
MO Center= 1.3D+00, -4.7D-12, 7.8D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.148112 2 S py 137 -1.810265 2 S py
143 -1.741365 2 S py 19 1.513084 1 Fe py
134 1.259434 2 S py 81 -1.020846 1 Fe fxxy
16 -0.840604 1 Fe py 37 -0.637694 1 Fe dxy
31 -0.493030 1 Fe dxy 130 0.408738 2 S py
Vector 83 Occ=0.000000D+00 E= 1.844070D+00
MO Center= 1.0D+00, 1.3D-12, 1.4D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.816608 2 S px 15 3.506396 1 Fe px
80 2.790885 1 Fe fxxx 18 -2.508494 1 Fe px
5 2.361600 1 Fe s 151 -2.269405 2 S dxx
39 -2.231351 1 Fe dyy 41 -2.231351 1 Fe dzz
30 1.958699 1 Fe dxx 36 1.921302 1 Fe dxx
Vector 84 Occ=0.000000D+00 E= 1.922759D+00
MO Center= 1.3D+00, -4.3D-13, -4.9D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.954670 2 S dyy 150 -0.954670 2 S dzz
154 -0.616285 2 S dyy 156 0.616285 2 S dzz
108 -0.191701 1 Fe gxxyy 110 0.191701 1 Fe gxxzz
73 0.177793 1 Fe fxyy 75 -0.177793 1 Fe fxzz
83 0.151306 1 Fe fxyy 85 -0.151306 1 Fe fxzz
Vector 85 Occ=0.000000D+00 E= 1.922759D+00
MO Center= 1.3D+00, -4.4D-13, -4.9D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.909340 2 S dyz 155 -1.232569 2 S dyz
109 -0.383401 1 Fe gxxyz 74 0.355586 1 Fe fxyz
84 0.302612 1 Fe fxyz 52 0.147504 1 Fe dyz
34 0.098794 1 Fe dyz 40 0.060911 1 Fe dyz
116 -0.032305 1 Fe gyyyz 118 -0.032305 1 Fe gyzzz
Vector 86 Occ=0.000000D+00 E= 2.036551D+00
MO Center= 3.6D-02, 2.7D-13, -7.2D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -10.539665 1 Fe dxx 5 10.131838 1 Fe s
30 -9.747840 1 Fe dxx 7 9.144720 1 Fe s
39 -8.255180 1 Fe dyy 41 -8.255180 1 Fe dzz
33 -7.705750 1 Fe dyy 35 -7.705750 1 Fe dzz
48 -4.999921 1 Fe dxx 18 -4.606864 1 Fe px
Vector 87 Occ=0.000000D+00 E= 2.086341D+00
MO Center= 1.3D+00, -7.6D-13, -2.5D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.856269 2 S dxz 153 -1.764674 2 S dxz
32 -1.236195 1 Fe dxz 38 -1.084194 1 Fe dxz
107 0.853316 1 Fe gxxxz 112 0.668852 1 Fe gxyyz
114 0.668852 1 Fe gxzzz 17 -0.651157 1 Fe pz
82 -0.618306 1 Fe fxxz 146 0.521858 2 S dxy
Vector 88 Occ=0.000000D+00 E= 2.086341D+00
MO Center= 1.3D+00, -1.4D-12, 3.2D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.856269 2 S dxy 152 -1.764674 2 S dxy
31 -1.236195 1 Fe dxy 37 -1.084194 1 Fe dxy
106 0.853316 1 Fe gxxxy 111 0.668852 1 Fe gxyyy
113 0.668852 1 Fe gxyzz 16 -0.651157 1 Fe py
81 -0.618306 1 Fe fxxy 147 -0.521858 2 S dxz
Vector 89 Occ=0.000000D+00 E= 2.238723D+00
MO Center= -8.2D-01, 1.9D-12, 1.7D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.069478 1 Fe dyz 40 3.750753 1 Fe dyz
116 -3.654186 1 Fe gyyyz 118 -3.654186 1 Fe gyzzz
109 -3.518816 1 Fe gxxyz 52 -1.144907 1 Fe dyz
46 0.814084 1 Fe dyz 94 -0.661239 1 Fe gxxyz
101 -0.643033 1 Fe gyyyz 103 -0.643033 1 Fe gyzzz
Vector 90 Occ=0.000000D+00 E= 2.238725D+00
MO Center= -8.2D-01, 1.9D-12, 1.7D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.534738 1 Fe dyy 35 -2.534738 1 Fe dzz
39 1.875377 1 Fe dyy 41 -1.875377 1 Fe dzz
115 -1.827093 1 Fe gyyyy 119 1.827093 1 Fe gzzzz
108 -1.759407 1 Fe gxxyy 110 1.759407 1 Fe gxxzz
51 -0.572454 1 Fe dyy 53 0.572454 1 Fe dzz
Vector 91 Occ=0.000000D+00 E= 2.239378D+00
MO Center= 2.4D-01, 1.5D-12, 1.4D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.411962 1 Fe s 18 10.457752 1 Fe px
7 9.701804 1 Fe s 39 -8.360123 1 Fe dyy
41 -8.360123 1 Fe dzz 33 -7.409545 1 Fe dyy
35 -7.409545 1 Fe dzz 15 -6.695093 1 Fe px
36 -5.708116 1 Fe dxx 4 5.405513 1 Fe s
Vector 92 Occ=0.000000D+00 E= 2.289738D+00
MO Center= -8.1D-01, 4.6D-12, 3.1D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.050106 1 Fe dxy 37 3.796349 1 Fe dxy
106 -3.656975 1 Fe gxxxy 111 -3.533350 1 Fe gxyyy
113 -3.533351 1 Fe gxyzz 49 -1.381899 1 Fe dxy
32 0.941917 1 Fe dxz 43 0.834599 1 Fe dxy
38 0.708073 1 Fe dxz 107 -0.682078 1 Fe gxxxz
Vector 93 Occ=0.000000D+00 E= 2.289738D+00
MO Center= -8.1D-01, 2.3D-12, 4.2D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.050106 1 Fe dxz 38 3.796349 1 Fe dxz
107 -3.656975 1 Fe gxxxz 112 -3.533351 1 Fe gxyyz
114 -3.533350 1 Fe gxzzz 50 -1.381899 1 Fe dxz
31 -0.941917 1 Fe dxy 44 0.834599 1 Fe dxz
37 -0.708073 1 Fe dxy 106 0.682078 1 Fe gxxxy
Vector 94 Occ=0.000000D+00 E= 2.331925D+00
MO Center= -7.8D-01, -1.3D-12, -1.1D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.757985 1 Fe fyzz 88 -1.451238 1 Fe fyzz
76 -0.919326 1 Fe fyyy 86 0.483745 1 Fe fyyy
113 -0.158995 1 Fe gxyzz 68 0.150873 1 Fe fyzz
77 0.069100 1 Fe fyyz 111 0.053010 1 Fe gxyyy
66 -0.050291 1 Fe fyyy 87 -0.036360 1 Fe fyyz
Vector 95 Occ=0.000000D+00 E= 2.331925D+00
MO Center= -7.8D-01, -1.3D-12, -1.1D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.757985 1 Fe fyyz 87 -1.451238 1 Fe fyyz
79 -0.919326 1 Fe fzzz 89 0.483745 1 Fe fzzz
112 -0.158995 1 Fe gxyyz 67 0.150873 1 Fe fyyz
78 -0.069100 1 Fe fyzz 114 0.053010 1 Fe gxzzz
69 -0.050291 1 Fe fzzz 88 0.036360 1 Fe fyzz
Vector 96 Occ=0.000000D+00 E= 2.362183D+00
MO Center= -7.7D-01, 3.0D-13, -2.2D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 -4.179380 1 Fe dxx 132 -4.195986 2 S s
7 3.978246 1 Fe s 36 -3.358699 1 Fe dxx
18 3.318009 1 Fe px 105 3.017162 1 Fe gxxxx
15 -2.993980 1 Fe px 33 2.179337 1 Fe dyy
35 2.179337 1 Fe dzz 39 2.145739 1 Fe dyy
Vector 97 Occ=0.000000D+00 E= 2.377888D+00
MO Center= -7.0D-01, -2.5D-12, -2.6D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.247643 1 Fe fxyy 75 -2.247643 1 Fe fxzz
83 -1.239253 1 Fe fxyy 85 1.239253 1 Fe fxzz
33 -0.235527 1 Fe dyy 35 0.235527 1 Fe dzz
115 0.177736 1 Fe gyyyy 119 -0.177736 1 Fe gzzzz
39 -0.170930 1 Fe dyy 41 0.170930 1 Fe dzz
Vector 98 Occ=0.000000D+00 E= 2.377888D+00
MO Center= -7.0D-01, -2.5D-12, -2.6D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.495285 1 Fe fxyz 84 -2.478506 1 Fe fxyz
34 -0.471059 1 Fe dyz 116 0.355475 1 Fe gyyyz
118 0.355475 1 Fe gyzzz 40 -0.341864 1 Fe dyz
109 0.327504 1 Fe gxxyz 155 0.286938 2 S dyz
64 0.241918 1 Fe fxyz 149 -0.198223 2 S dyz
Vector 99 Occ=0.000000D+00 E= 2.439265D+00
MO Center= -6.5D-01, -9.8D-13, -1.5D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.740496 1 Fe fxxy 19 2.254130 1 Fe py
16 -2.168847 1 Fe py 81 -2.067728 1 Fe fxxy
106 0.899065 1 Fe gxxxy 31 -0.799051 1 Fe dxy
72 0.749284 1 Fe fxxz 76 -0.752690 1 Fe fyyy
78 -0.752686 1 Fe fyzz 37 -0.638658 1 Fe dxy
Vector 100 Occ=0.000000D+00 E= 2.439265D+00
MO Center= -6.5D-01, 2.1D-13, -2.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.740496 1 Fe fxxz 20 2.254130 1 Fe pz
17 -2.168847 1 Fe pz 82 -2.067728 1 Fe fxxz
107 0.899065 1 Fe gxxxz 32 -0.799051 1 Fe dxz
71 -0.749284 1 Fe fxxy 77 -0.752686 1 Fe fyyz
79 -0.752690 1 Fe fzzz 38 -0.638658 1 Fe dxz
Vector 101 Occ=0.000000D+00 E= 2.508961D+00
MO Center= -5.8D-01, -2.8D-13, -6.0D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.710267 1 Fe px 18 -9.273870 1 Fe px
125 -2.062645 2 S s 73 1.990172 1 Fe fxyy
75 1.990172 1 Fe fxzz 48 1.364443 1 Fe dxx
7 -1.278879 1 Fe s 83 -1.278483 1 Fe fxyy
85 -1.278483 1 Fe fxzz 151 1.249057 2 S dxx
Vector 102 Occ=0.000000D+00 E= 2.995650D+00
MO Center= -7.7D-01, -5.5D-13, -5.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.110289 1 Fe gyyyz 118 -3.110289 1 Fe gyzzz
101 -0.307716 1 Fe gyyyz 103 0.307716 1 Fe gyzzz
Vector 103 Occ=0.000000D+00 E= 2.995650D+00
MO Center= -7.7D-01, -5.5D-13, -5.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.663950 1 Fe gyyzz 115 -0.778314 1 Fe gyyyy
119 -0.778314 1 Fe gzzzz 102 -0.461770 1 Fe gyyzz
100 0.076831 1 Fe gyyyy 104 0.076831 1 Fe gzzzz
4 -0.045311 1 Fe s
Vector 104 Occ=0.000000D+00 E= 3.012377D+00
MO Center= -7.6D-01, -8.2D-13, -8.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.599666 1 Fe gxyyz 114 -2.199895 1 Fe gxzzz
97 -0.661629 1 Fe gxyyz 99 0.220542 1 Fe gxzzz
113 0.068464 1 Fe gxyzz 77 0.065787 1 Fe fyyz
Vector 105 Occ=0.000000D+00 E= 3.012377D+00
MO Center= -7.6D-01, -8.2D-13, -8.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.599666 1 Fe gxyzz 111 -2.199895 1 Fe gxyyy
98 -0.661629 1 Fe gxyzz 96 0.220542 1 Fe gxyyy
112 -0.068464 1 Fe gxyyz 78 0.065787 1 Fe fyzz
Vector 106 Occ=0.000000D+00 E= 3.025650D+00
MO Center= -7.5D-01, -5.8D-14, -1.5D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.126264 1 Fe gxxyz 116 -1.115336 1 Fe gyyyz
118 -1.115336 1 Fe gyzzz 94 -0.696087 1 Fe gxxyz
155 -0.188482 2 S dyz 101 0.130051 1 Fe gyyyz
103 0.130051 1 Fe gyzzz 149 0.125393 2 S dyz
84 0.101443 1 Fe fxyz 34 -0.084813 1 Fe dyz
Vector 107 Occ=0.000000D+00 E= 3.025650D+00
MO Center= -7.5D-01, -6.0D-14, -1.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.563133 1 Fe gxxyy 110 -3.563133 1 Fe gxxzz
115 -0.557668 1 Fe gyyyy 119 0.557668 1 Fe gzzzz
93 -0.348045 1 Fe gxxyy 95 0.348045 1 Fe gxxzz
154 -0.094241 2 S dyy 156 0.094241 2 S dzz
100 0.065026 1 Fe gyyyy 104 -0.065026 1 Fe gzzzz
Vector 108 Occ=0.000000D+00 E= 3.113286D+00
MO Center= -7.3D-01, -1.4D-12, -1.5D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.503509 1 Fe py 16 -29.322897 1 Fe py
86 -3.178386 1 Fe fyyy 88 -3.178386 1 Fe fyzz
106 2.662782 1 Fe gxxxy 111 -2.399552 1 Fe gxyyy
113 -2.399566 1 Fe gxyzz 81 -2.285579 1 Fe fxxy
71 -2.183682 1 Fe fxxy 13 2.105127 1 Fe py
Vector 109 Occ=0.000000D+00 E= 3.113286D+00
MO Center= -7.3D-01, -1.6D-13, -1.4D-12, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 35.503509 1 Fe pz 17 -29.322897 1 Fe pz
87 -3.178386 1 Fe fyyz 89 -3.178386 1 Fe fzzz
107 2.662782 1 Fe gxxxz 112 -2.399566 1 Fe gxyyz
114 -2.399552 1 Fe gxzzz 82 -2.285579 1 Fe fxxz
72 -2.183682 1 Fe fxxz 14 2.105127 1 Fe pz
Vector 110 Occ=0.000000D+00 E= 3.154886D+00
MO Center= -7.8D-01, 9.1D-13, 3.3D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 62.340867 1 Fe py 16 -51.997646 1 Fe py
81 -5.677634 1 Fe fxxy 86 -5.147526 1 Fe fyyy
88 -5.147527 1 Fe fyzz 13 3.472042 1 Fe py
76 -3.037897 1 Fe fyyy 78 -3.037896 1 Fe fyzz
22 -2.965020 1 Fe py 71 -2.816510 1 Fe fxxy
Vector 111 Occ=0.000000D+00 E= 3.154886D+00
MO Center= -7.8D-01, 1.5D-14, 1.0D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 62.340867 1 Fe pz 17 -51.997646 1 Fe pz
82 -5.677634 1 Fe fxxz 87 -5.147527 1 Fe fyyz
89 -5.147526 1 Fe fzzz 14 3.472042 1 Fe pz
77 -3.037896 1 Fe fyyz 79 -3.037897 1 Fe fzzz
23 -2.965020 1 Fe pz 72 -2.816510 1 Fe fxxz
Vector 112 Occ=0.000000D+00 E= 3.219342D+00
MO Center= -5.4D-01, -5.4D-13, -2.7D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 65.868873 1 Fe px 15 -53.985456 1 Fe px
83 -6.023113 1 Fe fxyy 85 -6.023113 1 Fe fxzz
80 -5.812860 1 Fe fxxx 12 3.918992 1 Fe px
70 -3.376737 1 Fe fxxx 21 -3.273416 1 Fe px
73 -3.035559 1 Fe fxyy 75 -3.035559 1 Fe fxzz
Vector 113 Occ=0.000000D+00 E= 3.425389D+00
MO Center= -5.1D-01, 1.9D-14, 9.9D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 26.292564 1 Fe px 15 -21.545025 1 Fe px
80 -5.000021 1 Fe fxxx 7 -4.824260 1 Fe s
132 4.277678 2 S s 108 4.009522 1 Fe gxxyy
110 4.009522 1 Fe gxxzz 125 -3.069454 2 S s
151 2.994028 2 S dxx 39 2.674824 1 Fe dyy
Vector 114 Occ=0.000000D+00 E= 3.829551D+00
MO Center= 9.8D-01, -6.8D-14, -6.6D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.245405 1 Fe px 125 -9.764661 2 S s
124 -7.136234 2 S s 15 -6.730685 1 Fe px
132 6.141737 2 S s 7 -5.090834 1 Fe s
154 3.665415 2 S dyy 156 3.665415 2 S dzz
151 3.224481 2 S dxx 123 3.050100 2 S s
Vector 115 Occ=0.000000D+00 E= 4.934490D+00
MO Center= -8.0D-01, 2.9D-13, 2.1D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.389115 1 Fe s 36 8.217970 1 Fe dxx
39 7.925408 1 Fe dyy 41 7.925408 1 Fe dzz
30 7.473003 1 Fe dxx 33 7.184977 1 Fe dyy
35 7.184977 1 Fe dzz 48 5.285537 1 Fe dxx
51 5.161258 1 Fe dyy 53 5.161258 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.468544D+00
MO Center= -7.7D-01, 3.0D-13, 2.7D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.410628 1 Fe gyyyz 118 3.410628 1 Fe gyzzz
109 3.379320 1 Fe gxxyz 34 -2.719198 1 Fe dyz
40 -2.055700 1 Fe dyz 46 2.046468 1 Fe dyz
52 0.534809 1 Fe dyz 101 -0.274205 1 Fe gyyyz
103 -0.274205 1 Fe gyzzz 94 -0.220686 1 Fe gxxyz
Vector 117 Occ=0.000000D+00 E= 6.468546D+00
MO Center= -7.7D-01, 3.0D-13, 2.7D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.705313 1 Fe gyyyy 119 -1.705313 1 Fe gzzzz
108 1.689659 1 Fe gxxyy 110 -1.689659 1 Fe gxxzz
33 -1.359597 1 Fe dyy 35 1.359597 1 Fe dzz
39 -1.027850 1 Fe dyy 41 1.027850 1 Fe dzz
45 1.023233 1 Fe dyy 47 -1.023233 1 Fe dzz
Vector 118 Occ=0.000000D+00 E= 6.522885D+00
MO Center= -7.7D-01, 3.9D-13, 1.2D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.374513 1 Fe gxyyy 113 3.374513 1 Fe gxyzz
106 3.283947 1 Fe gxxxy 31 -2.730845 1 Fe dxy
37 -2.116088 1 Fe dxy 43 1.919342 1 Fe dxy
112 0.991504 1 Fe gxyyz 114 0.991503 1 Fe gxzzz
107 0.964893 1 Fe gxxxz 32 -0.802380 1 Fe dxz
Vector 119 Occ=0.000000D+00 E= 6.522885D+00
MO Center= -7.7D-01, -5.8D-14, 2.2D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.374513 1 Fe gxyyz 114 3.374513 1 Fe gxzzz
107 3.283947 1 Fe gxxxz 32 -2.730845 1 Fe dxz
38 -2.116088 1 Fe dxz 44 1.919342 1 Fe dxz
111 -0.991503 1 Fe gxyyy 113 -0.991504 1 Fe gxyzz
106 -0.964893 1 Fe gxxxy 31 0.802380 1 Fe dxy
Vector 120 Occ=0.000000D+00 E= 6.593343D+00
MO Center= -7.5D-01, 4.0D-13, 3.2D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -2.879800 1 Fe px 15 2.854241 1 Fe px
105 -2.334649 1 Fe gxxxx 30 2.175114 1 Fe dxx
117 2.146013 1 Fe gyyzz 36 1.814897 1 Fe dxx
108 -1.562521 1 Fe gxxyy 110 -1.562521 1 Fe gxxzz
132 1.329144 2 S s 33 -1.242496 1 Fe dyy
Vector 121 Occ=0.000000D+00 E= 7.036182D+00
MO Center= -7.8D-01, -5.8D-13, -3.0D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.513251 1 Fe py 13 9.716143 1 Fe py
71 -8.085346 1 Fe fxxy 76 -8.094924 1 Fe fyyy
78 -8.094923 1 Fe fyzz 22 6.915658 1 Fe py
81 -4.942808 1 Fe fxxy 86 -4.916276 1 Fe fyyy
88 -4.916276 1 Fe fyzz 16 1.356103 1 Fe py
Vector 122 Occ=0.000000D+00 E= 7.036182D+00
MO Center= -7.8D-01, -3.3D-13, -4.3D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.513251 1 Fe pz 14 9.716143 1 Fe pz
72 -8.085346 1 Fe fxxz 77 -8.094923 1 Fe fyyz
79 -8.094924 1 Fe fzzz 23 6.915658 1 Fe pz
82 -4.942808 1 Fe fxxz 87 -4.916276 1 Fe fyyz
89 -4.916276 1 Fe fzzz 17 1.356103 1 Fe pz
Vector 123 Occ=0.000000D+00 E= 7.148173D+00
MO Center= -8.0D-01, -6.4D-13, -6.3D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.940532 1 Fe px 12 10.182539 1 Fe px
70 -8.341141 1 Fe fxxx 73 -8.333284 1 Fe fxyy
75 -8.333284 1 Fe fxzz 21 6.789455 1 Fe px
80 -5.625209 1 Fe fxxx 83 -5.502424 1 Fe fxyy
85 -5.502424 1 Fe fxzz 7 -2.326453 1 Fe s
Vector 124 Occ=0.000000D+00 E= 8.564860D+00
MO Center= -7.7D-01, 2.2D-13, 1.8D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.562113 1 Fe fyzz 78 -1.325902 1 Fe fyzz
66 -0.854011 1 Fe fyyy 88 0.519238 1 Fe fyzz
76 0.441950 1 Fe fyyy 86 -0.173074 1 Fe fyyy
67 0.084201 1 Fe fyyz 77 -0.043575 1 Fe fyyz
98 -0.043783 1 Fe gxyzz 69 -0.028066 1 Fe fzzz
Vector 125 Occ=0.000000D+00 E= 8.564860D+00
MO Center= -7.7D-01, 2.2D-13, 1.8D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.562113 1 Fe fyyz 77 -1.325902 1 Fe fyyz
69 -0.854011 1 Fe fzzz 87 0.519238 1 Fe fyyz
79 0.441950 1 Fe fzzz 89 -0.173074 1 Fe fzzz
68 -0.084201 1 Fe fyzz 78 0.043575 1 Fe fyzz
97 -0.043783 1 Fe gxyyz 66 0.028066 1 Fe fyyy
Vector 126 Occ=0.000000D+00 E= 8.615252D+00
MO Center= -7.7D-01, 1.6D-13, 1.2D-13, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094025 1 Fe fxyy 65 -2.094025 1 Fe fxzz
73 -1.088973 1 Fe fxyy 75 1.088973 1 Fe fxzz
83 0.441193 1 Fe fxyy 85 -0.441193 1 Fe fxzz
154 -0.030314 2 S dyy 156 0.030314 2 S dzz
Vector 127 Occ=0.000000D+00 E= 8.615257D+00
MO Center= -7.7D-01, 1.5D-13, 1.2D-13, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.188050 1 Fe fxyz 74 -2.177945 1 Fe fxyz
84 0.882385 1 Fe fxyz 155 -0.060628 2 S dyz
Vector 128 Occ=0.000000D+00 E= 8.650106D+00
MO Center= -7.6D-01, 1.9D-13, 1.4D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.458353 1 Fe fxxy 71 -1.352079 1 Fe fxxy
62 0.976917 1 Fe fxxz 81 0.666608 1 Fe fxxy
66 -0.620578 1 Fe fyyy 68 -0.620482 1 Fe fyzz
72 -0.537299 1 Fe fxxz 76 0.318257 1 Fe fyyy
78 0.318208 1 Fe fyzz 82 0.264901 1 Fe fxxz
Vector 129 Occ=0.000000D+00 E= 8.650106D+00
MO Center= -7.6D-01, 1.3D-13, 1.3D-13, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.458353 1 Fe fxxz 72 -1.352079 1 Fe fxxz
61 -0.976917 1 Fe fxxy 82 0.666608 1 Fe fxxz
67 -0.620482 1 Fe fyyz 69 -0.620578 1 Fe fzzz
71 0.537299 1 Fe fxxy 77 0.318208 1 Fe fyyz
79 0.318257 1 Fe fzzz 81 -0.264901 1 Fe fxxy
Vector 130 Occ=0.000000D+00 E= 8.690771D+00
MO Center= -7.5D-01, -4.5D-14, 4.8D-14, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.102200 1 Fe px 63 -1.629224 1 Fe fxyy
65 -1.629224 1 Fe fxzz 18 -1.597313 1 Fe px
60 1.076778 1 Fe fxxx 73 0.882651 1 Fe fxyy
75 0.882651 1 Fe fxzz 70 -0.660722 1 Fe fxxx
83 -0.598849 1 Fe fxyy 85 -0.598849 1 Fe fxzz
Vector 131 Occ=0.000000D+00 E= 9.293425D+00
MO Center= -7.7D-01, -2.8D-13, -2.4D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.220993 1 Fe gyyzz 117 -2.385484 1 Fe gyyzz
100 -0.869685 1 Fe gyyyy 104 -0.869685 1 Fe gzzzz
115 0.398628 1 Fe gyyyy 119 0.398628 1 Fe gzzzz
4 0.039399 1 Fe s
Vector 132 Occ=0.000000D+00 E= 9.293427D+00
MO Center= -7.7D-01, -2.8D-13, -2.4D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.480182 1 Fe gyyyz 103 -3.480182 1 Fe gyzzz
116 -1.591370 1 Fe gyyyz 118 1.591370 1 Fe gyzzz
Vector 133 Occ=0.000000D+00 E= 9.329386D+00
MO Center= -7.7D-01, -2.0D-13, -1.7D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.379752 1 Fe gxyzz 113 -3.366896 1 Fe gxyzz
96 -2.460761 1 Fe gxyyy 111 1.122718 1 Fe gxyyy
97 -0.136654 1 Fe gxyyz 112 0.062346 1 Fe gxyyz
99 0.045567 1 Fe gxzzz
Vector 134 Occ=0.000000D+00 E= 9.329386D+00
MO Center= -7.7D-01, -2.0D-13, -1.7D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.379752 1 Fe gxyyz 112 -3.366896 1 Fe gxyyz
99 -2.460761 1 Fe gxzzz 114 1.122718 1 Fe gxzzz
98 0.136654 1 Fe gxyzz 113 -0.062346 1 Fe gxyzz
96 -0.045567 1 Fe gxyyy
Vector 135 Occ=0.000000D+00 E= 9.343259D+00
MO Center= -7.7D-01, -1.6D-13, -1.5D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.890747 1 Fe gxxyz 109 -3.636711 1 Fe gxxyz
101 -1.319998 1 Fe gyyyz 103 -1.319998 1 Fe gyzzz
116 0.577547 1 Fe gyyyz 118 0.577547 1 Fe gyzzz
155 0.054501 2 S dyz 84 -0.036915 1 Fe fxyz
34 0.029877 1 Fe dyz
Vector 136 Occ=0.000000D+00 E= 9.343296D+00
MO Center= -7.7D-01, -1.6D-13, -1.5D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.945372 1 Fe gxxyy 95 -3.945372 1 Fe gxxzz
108 -1.818355 1 Fe gxxyy 110 1.818355 1 Fe gxxzz
100 -0.660001 1 Fe gyyyy 104 0.660001 1 Fe gzzzz
115 0.288772 1 Fe gyyyy 119 -0.288772 1 Fe gzzzz
154 0.027250 2 S dyy 156 -0.027250 2 S dzz
Vector 137 Occ=0.000000D+00 E= 9.390638D+00
MO Center= -7.7D-01, -2.2D-13, -1.0D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.326862 1 Fe gxxxy 96 -2.555206 1 Fe gxyyy
98 -2.557184 1 Fe gxyzz 92 1.613001 1 Fe gxxxz
106 -1.545280 1 Fe gxxxy 111 1.256375 1 Fe gxyyy
113 1.257276 1 Fe gxyzz 97 -1.239829 1 Fe gxyyz
99 -1.238870 1 Fe gxzzz 107 -0.749216 1 Fe gxxxz
Vector 138 Occ=0.000000D+00 E= 9.390638D+00
MO Center= -7.7D-01, 1.6D-14, -5.7D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.326862 1 Fe gxxxz 97 -2.557184 1 Fe gxyyz
99 -2.555206 1 Fe gxzzz 91 -1.613001 1 Fe gxxxy
107 -1.545280 1 Fe gxxxz 112 1.257276 1 Fe gxyyz
114 1.256375 1 Fe gxzzz 96 1.238870 1 Fe gxyyy
98 1.239829 1 Fe gxyzz 106 0.749216 1 Fe gxxxy
Vector 139 Occ=0.000000D+00 E= 9.553066D+00
MO Center= -7.7D-01, -1.0D-13, -7.5D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.718726 1 Fe gxxyy 95 3.718726 1 Fe gxxzz
18 -3.121420 1 Fe px 15 3.105044 1 Fe px
108 -2.287384 1 Fe gxxyy 110 -2.287384 1 Fe gxxzz
80 1.110258 1 Fe fxxx 90 -1.105834 1 Fe gxxxx
7 0.976635 1 Fe s 139 0.965307 2 S px
Vector 140 Occ=0.000000D+00 E= 1.100601D+01
MO Center= -7.8D-01, -2.3D-14, -5.6D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 18.000248 1 Fe s 3 8.027915 1 Fe s
48 7.013700 1 Fe dxx 51 6.927683 1 Fe dyy
53 6.927683 1 Fe dzz 102 -6.350170 1 Fe gyyzz
93 -6.221371 1 Fe gxxyy 95 -6.221371 1 Fe gxxzz
108 -5.755168 1 Fe gxxyy 110 -5.755168 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.215236D+01
MO Center= 1.3D+00, 5.6D-15, 1.2D-14, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.198812 2 S s 125 4.585914 2 S s
122 -3.191313 2 S s 132 -3.102613 2 S s
145 -2.490825 2 S dxx 148 -2.487031 2 S dyy
150 -2.487031 2 S dzz 7 2.456610 1 Fe s
151 -1.958571 2 S dxx 154 -1.962779 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.716692D+01
MO Center= 1.3D+00, -1.1D-14, -1.1D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.005197 2 S pz 130 0.941897 2 S py
128 -0.884409 2 S pz 127 -0.828714 2 S py
138 -0.700683 2 S pz 137 -0.656558 2 S py
141 0.451253 2 S pz 140 0.422836 2 S py
44 -0.304987 1 Fe dxz 144 -0.303731 2 S pz
Vector 143 Occ=0.000000D+00 E= 1.716692D+01
MO Center= 1.3D+00, 1.1D-15, -2.9D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.005197 2 S py 131 -0.941897 2 S pz
127 -0.884409 2 S py 128 0.828714 2 S pz
137 -0.700683 2 S py 138 0.656558 2 S pz
140 0.451253 2 S py 141 -0.422836 2 S pz
43 -0.304987 1 Fe dxy 143 -0.303731 2 S py
Vector 144 Occ=0.000000D+00 E= 1.739006D+01
MO Center= 1.2D+00, -1.1D-15, -3.9D-15, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 2.521310 1 Fe dxx 42 -1.832868 1 Fe dxx
129 -1.370885 2 S px 90 -1.345985 1 Fe gxxxx
5 -1.335354 1 Fe s 126 1.186035 2 S px
3 -1.163106 1 Fe s 15 -1.108938 1 Fe px
139 -1.101161 2 S px 136 1.093831 2 S px
Vector 145 Occ=0.000000D+00 E= 1.821766D+01
MO Center= -7.8D-01, 5.2D-13, 7.8D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.331283 1 Fe py 13 9.247361 1 Fe py
71 -4.388357 1 Fe fxxy 76 -4.391906 1 Fe fyyy
78 -4.391906 1 Fe fyzz 16 -4.229062 1 Fe py
61 -3.269450 1 Fe fxxy 66 -3.265300 1 Fe fyyy
68 -3.265300 1 Fe fyzz 22 2.504922 1 Fe py
Vector 146 Occ=0.000000D+00 E= 1.821766D+01
MO Center= -7.8D-01, 6.9D-14, 4.4D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.331283 1 Fe pz 14 9.247361 1 Fe pz
72 -4.388357 1 Fe fxxz 77 -4.391906 1 Fe fyyz
79 -4.391906 1 Fe fzzz 17 -4.229062 1 Fe pz
62 -3.269450 1 Fe fxxz 67 -3.265300 1 Fe fyyz
69 -3.265300 1 Fe fzzz 23 2.504922 1 Fe pz
Vector 147 Occ=0.000000D+00 E= 1.831759D+01
MO Center= -7.8D-01, 4.5D-14, 1.6D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.983803 1 Fe px 12 9.453038 1 Fe px
70 -4.536161 1 Fe fxxx 73 -4.511541 1 Fe fxyy
75 -4.511541 1 Fe fxzz 15 -4.232778 1 Fe px
60 -3.246646 1 Fe fxxx 63 -3.251933 1 Fe fxyy
65 -3.251933 1 Fe fxzz 83 -2.709586 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.869959D+01
MO Center= -7.7D-01, -9.3D-14, -6.3D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.004210 1 Fe dyz 46 -14.870250 1 Fe dyz
94 -12.012907 1 Fe gxxyz 101 -12.008096 1 Fe gyyyz
103 -12.008096 1 Fe gyzzz 109 -9.592200 1 Fe gxxyz
116 -9.596182 1 Fe gyyyz 118 -9.596182 1 Fe gyzzz
40 -2.277471 1 Fe dyz 52 -0.666257 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.869960D+01
MO Center= -7.7D-01, -8.7D-14, -6.1D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.002106 1 Fe dyy 35 -9.002106 1 Fe dzz
45 -7.435125 1 Fe dyy 47 7.435125 1 Fe dzz
93 -6.006455 1 Fe gxxyy 95 6.006455 1 Fe gxxzz
100 -6.004048 1 Fe gyyyy 104 6.004048 1 Fe gzzzz
108 -4.796100 1 Fe gxxyy 110 4.796100 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.882356D+01
MO Center= -7.7D-01, -1.1D-13, -1.5D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.219257 1 Fe dxy 43 -14.866941 1 Fe dxy
91 -12.079319 1 Fe gxxxy 96 -12.016776 1 Fe gxyyy
98 -12.016775 1 Fe gxyzz 111 -9.765249 1 Fe gxyyy
113 -9.765250 1 Fe gxyzz 106 -9.664371 1 Fe gxxxy
37 -2.097811 1 Fe dxy 19 -1.073212 1 Fe py
Vector 151 Occ=0.000000D+00 E= 1.882356D+01
MO Center= -7.7D-01, -1.3D-14, -8.0D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.219257 1 Fe dxz 44 -14.866941 1 Fe dxz
92 -12.079319 1 Fe gxxxz 97 -12.016775 1 Fe gxyyz
99 -12.016776 1 Fe gxzzz 112 -9.765250 1 Fe gxyyz
114 -9.765249 1 Fe gxzzz 107 -9.664371 1 Fe gxxxz
38 -2.097811 1 Fe dxz 20 -1.073212 1 Fe pz
Vector 152 Occ=0.000000D+00 E= 1.904634D+01
MO Center= -8.0D-01, -4.1D-13, -3.9D-13, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.304209 1 Fe s 5 26.974074 1 Fe s
33 -26.857877 1 Fe dyy 35 -26.857877 1 Fe dzz
30 -23.639372 1 Fe dxx 6 17.853965 1 Fe s
7 12.606089 1 Fe s 45 11.931021 1 Fe dyy
47 11.931021 1 Fe dzz 4 -9.792210 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.928712D+01
MO Center= -6.5D-01, 4.8D-14, 3.5D-14, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 16.100784 1 Fe dxx 42 -10.550058 1 Fe dxx
90 -7.555141 1 Fe gxxxx 3 -7.280819 1 Fe s
105 -6.636728 1 Fe gxxxx 18 -5.448333 1 Fe px
102 5.348803 1 Fe gyyzz 108 -4.896800 1 Fe gxxyy
110 -4.896800 1 Fe gxxzz 93 -4.688257 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.123085D+01
MO Center= -7.8D-01, 4.3D-15, -6.6D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.193267 1 Fe s 30 -44.284504 1 Fe dxx
33 -44.063944 1 Fe dyy 35 -44.063944 1 Fe dzz
5 36.244677 1 Fe s 2 29.186183 1 Fe s
4 -24.362680 1 Fe s 6 20.275895 1 Fe s
7 16.333096 1 Fe s 51 12.094614 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946049D+02
MO Center= 1.3D+00, -1.6D-16, 4.2D-17, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950138 2 S s 122 -1.740650 2 S s
120 -1.553763 2 S s 124 1.181463 2 S s
125 1.067370 2 S s 123 0.844414 2 S s
132 -0.740203 2 S s 7 0.612494 1 Fe s
145 -0.600543 2 S dxx 148 -0.599940 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566719D+02
MO Center= -7.7D-01, 6.1D-17, 5.2D-17, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987074 1 Fe s 2 -0.166801 1 Fe s
3 0.030545 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926329D+01
MO Center= 1.3D+00, 3.5D-16, 3.7D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654063 2 S s 120 0.411129 2 S s
Vector 3 Occ=1.000000D+00 E=-3.038089D+01
MO Center= -7.7D-01, 3.9D-14, 2.9D-14, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.978612 1 Fe s 1 0.178956 1 Fe s
5 0.054909 1 Fe s 4 -0.050675 1 Fe s
3 0.025652 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.621667D+01
MO Center= -7.7D-01, -3.2D-14, 2.4D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.990891 1 Fe py 11 -0.131870 1 Fe pz
16 -0.026994 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.621667D+01
MO Center= -7.7D-01, -5.4D-15, -3.0D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.990891 1 Fe pz 10 0.131870 1 Fe py
17 -0.026994 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.620922D+01
MO Center= -7.7D-01, -3.8D-16, -4.4D-16, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.999589 1 Fe px 15 -0.026280 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.243087D+00
MO Center= 1.3D+00, 1.2D-14, 2.7D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588185 2 S s 122 0.523695 2 S s
121 -0.321382 2 S s 120 -0.119628 2 S s
124 0.029522 2 S s 125 0.025704 2 S s
Vector 8 Occ=1.000000D+00 E=-6.176513D+00
MO Center= 1.3D+00, -5.1D-14, -2.7D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.709116 2 S px 126 0.377305 2 S px
136 0.057549 2 S px
Vector 9 Occ=1.000000D+00 E=-6.172811D+00
MO Center= 1.3D+00, -2.0D-14, -2.3D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.532462 2 S pz 130 0.469180 2 S py
128 0.282731 2 S pz 127 0.249129 2 S py
138 0.042459 2 S pz 137 0.037413 2 S py
Vector 10 Occ=1.000000D+00 E=-6.172811D+00
MO Center= 1.3D+00, -3.2D-14, 2.3D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.532462 2 S py 131 -0.469180 2 S pz
127 0.282731 2 S py 128 -0.249129 2 S pz
137 0.042459 2 S py 138 -0.037413 2 S pz
Vector 11 Occ=1.000000D+00 E=-3.702176D+00
MO Center= -7.8D-01, 4.1D-13, 3.6D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.829886 1 Fe s 4 -0.237025 1 Fe s
6 -0.084842 1 Fe s 33 0.073379 1 Fe dyy
35 0.073379 1 Fe dzz 30 0.065326 1 Fe dxx
5 0.055151 1 Fe s 2 -0.049336 1 Fe s
48 0.038351 1 Fe dxx 51 0.037094 1 Fe dyy
Vector 12 Occ=1.000000D+00 E=-2.451269D+00
MO Center= -7.8D-01, -1.3D-12, -1.4D-12, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.720277 1 Fe pz 13 0.708357 1 Fe py
20 0.142867 1 Fe pz 19 0.140503 1 Fe py
17 -0.129857 1 Fe pz 16 -0.127708 1 Fe py
Vector 13 Occ=1.000000D+00 E=-2.451269D+00
MO Center= -7.8D-01, -1.6D-13, -5.5D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.720277 1 Fe py 14 -0.708357 1 Fe pz
19 0.142867 1 Fe py 20 -0.140503 1 Fe pz
16 -0.129857 1 Fe py 17 0.127708 1 Fe pz
Vector 14 Occ=1.000000D+00 E=-2.450669D+00
MO Center= -7.7D-01, 7.1D-13, 9.9D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.011780 1 Fe px 18 0.258653 1 Fe px
15 -0.225568 1 Fe px
Vector 15 Occ=1.000000D+00 E=-8.818785D-01
MO Center= 1.1D+00, 3.2D-12, 3.5D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.676928 2 S s 123 -0.350282 2 S s
125 0.268366 2 S s 122 -0.218536 2 S s
18 0.181062 1 Fe px 30 0.126707 1 Fe dxx
15 -0.115648 1 Fe px 121 0.100958 2 S s
151 0.077458 2 S dxx 3 -0.066245 1 Fe s
Vector 16 Occ=1.000000D+00 E=-5.411376D-01
MO Center= 1.1D+00, 2.2D-12, 1.8D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.474332 2 S px 30 -0.364544 1 Fe dxx
18 -0.337075 1 Fe px 136 0.257167 2 S px
125 0.221226 2 S s 15 0.201942 1 Fe px
129 -0.177272 2 S px 124 0.175182 2 S s
142 0.154092 2 S px 3 0.118417 1 Fe s
Vector 17 Occ=1.000000D+00 E=-5.071420D-01
MO Center= -1.0D-01, -9.6D-13, -1.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.099252 1 Fe dxz 31 0.820070 1 Fe dxy
141 0.246248 2 S pz 140 0.183707 2 S py
50 0.123111 1 Fe dxz 138 0.118904 2 S pz
38 0.111790 1 Fe dxz 144 0.092368 2 S pz
49 0.091844 1 Fe dxy 137 0.088705 2 S py
Vector 18 Occ=1.000000D+00 E=-5.071420D-01
MO Center= -1.0D-01, 3.7D-14, 6.8D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.099252 1 Fe dxy 32 -0.820070 1 Fe dxz
140 0.246248 2 S py 141 -0.183707 2 S pz
49 0.123111 1 Fe dxy 137 0.118904 2 S py
37 0.111790 1 Fe dxy 143 0.092368 2 S py
50 -0.091844 1 Fe dxz 138 -0.088705 2 S pz
Vector 19 Occ=0.000000D+00 E=-3.560954D-01
MO Center= 4.9D-01, 7.3D-12, 6.2D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.781090 1 Fe dxy 32 0.624384 1 Fe dxz
140 -0.368949 2 S py 141 -0.294929 2 S pz
143 -0.241123 2 S py 144 -0.192748 2 S pz
137 -0.173139 2 S py 138 -0.138403 2 S pz
130 0.121161 2 S py 16 -0.112337 1 Fe py
Vector 20 Occ=0.000000D+00 E=-3.560954D-01
MO Center= 4.9D-01, 2.4D-12, 3.1D-12, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.781090 1 Fe dxz 31 -0.624384 1 Fe dxy
141 -0.368949 2 S pz 140 0.294929 2 S py
144 -0.241123 2 S pz 143 0.192748 2 S py
138 -0.173139 2 S pz 137 0.138403 2 S py
131 0.121161 2 S pz 17 -0.112337 1 Fe pz
Vector 21 Occ=0.000000D+00 E=-3.267846D-01
MO Center= -7.7D-01, 4.1D-13, 6.1D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.837991 1 Fe dyy 35 -0.837991 1 Fe dzz
51 0.118995 1 Fe dyy 53 -0.118995 1 Fe dzz
39 0.068767 1 Fe dyy 41 -0.068767 1 Fe dzz
45 0.032077 1 Fe dyy 47 -0.032077 1 Fe dzz
Vector 22 Occ=0.000000D+00 E=-3.267649D-01
MO Center= -7.7D-01, 5.5D-13, 6.7D-13, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.675935 1 Fe dyz 52 0.238030 1 Fe dyz
40 0.137531 1 Fe dyz 46 0.064161 1 Fe dyz
109 0.030735 1 Fe gxxyz 155 0.029389 2 S dyz
Vector 23 Occ=0.000000D+00 E=-3.230043D-01
MO Center= -8.7D-01, 1.8D-12, 1.6D-12, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.619485 1 Fe dxx 18 0.361247 1 Fe px
33 -0.315656 1 Fe dyy 35 -0.315656 1 Fe dzz
4 -0.262777 1 Fe s 15 -0.253551 1 Fe px
5 -0.241681 1 Fe s 6 0.171803 1 Fe s
3 0.118896 1 Fe s 7 -0.118394 1 Fe s
Vector 24 Occ=0.000000D+00 E=-2.809838D-01
MO Center= -1.2D+00, 1.1D-12, 8.0D-13, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.606909 1 Fe dxx 15 -0.468009 1 Fe px
7 0.420406 1 Fe s 132 -0.324037 2 S s
33 -0.272884 1 Fe dyy 35 -0.272884 1 Fe dzz
139 0.244967 2 S px 142 0.230069 2 S px
4 0.193480 1 Fe s 18 0.171062 1 Fe px
Vector 25 Occ=0.000000D+00 E=-1.758502D-01
MO Center= -8.1D-01, 2.4D-12, 9.8D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.899981 1 Fe py 17 0.686589 1 Fe pz
25 0.416468 1 Fe py 19 -0.365629 1 Fe py
26 0.317721 1 Fe pz 20 -0.278936 1 Fe pz
143 -0.190849 2 S py 140 -0.184117 2 S py
144 -0.145598 2 S pz 141 -0.140461 2 S pz
Vector 26 Occ=0.000000D+00 E=-1.758502D-01
MO Center= -8.1D-01, 3.2D-12, 4.4D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.899981 1 Fe pz 16 -0.686589 1 Fe py
26 0.416468 1 Fe pz 20 -0.365629 1 Fe pz
25 -0.317721 1 Fe py 19 0.278936 1 Fe py
144 -0.190849 2 S pz 141 -0.184117 2 S pz
143 0.145598 2 S py 140 0.140461 2 S py
Vector 27 Occ=0.000000D+00 E=-1.147937D-01
MO Center= 7.6D-01, 1.3D-10, 1.3D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.740748 1 Fe px 7 0.719248 1 Fe s
8 0.545722 1 Fe s 125 -0.404544 2 S s
15 0.377450 1 Fe px 132 -0.375899 2 S s
27 0.311900 1 Fe px 124 -0.249156 2 S s
30 0.232683 1 Fe dxx 18 -0.197811 1 Fe px
Vector 28 Occ=0.000000D+00 E=-9.363220D-02
MO Center= -2.9D+00, 1.4D-11, 3.2D-12, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.239020 1 Fe s 7 -0.926308 1 Fe s
132 0.889017 2 S s 24 -0.541702 1 Fe px
27 -0.388412 1 Fe px 4 -0.366416 1 Fe s
133 -0.338695 2 S px 5 -0.333757 1 Fe s
142 -0.222502 2 S px 6 0.214028 1 Fe s
Vector 29 Occ=0.000000D+00 E=-7.132914D-02
MO Center= -3.3D-02, 8.2D-11, 6.4D-11, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.914765 1 Fe py 16 -0.619864 1 Fe py
29 0.496495 1 Fe pz 17 -0.336436 1 Fe pz
25 -0.335970 1 Fe py 19 0.308509 1 Fe py
134 0.304949 2 S py 26 -0.182350 1 Fe pz
20 0.167445 1 Fe pz 135 0.165513 2 S pz
Vector 30 Occ=0.000000D+00 E=-7.132914D-02
MO Center= -3.3D-02, 1.4D-10, 1.7D-10, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.914765 1 Fe pz 17 -0.619864 1 Fe pz
28 -0.496495 1 Fe py 16 0.336436 1 Fe py
26 -0.335970 1 Fe pz 20 0.308509 1 Fe pz
135 0.304949 2 S pz 25 0.182350 1 Fe py
19 -0.167445 1 Fe py 134 -0.165513 2 S py
Vector 31 Occ=0.000000D+00 E=-6.262798D-02
MO Center= -7.3D-01, -1.6D-10, -1.6D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.778772 1 Fe dyy 59 -0.778772 1 Fe dzz
33 -0.153889 1 Fe dyy 35 0.153889 1 Fe dzz
51 0.114724 1 Fe dyy 53 -0.114724 1 Fe dzz
154 0.061967 2 S dyy 156 -0.061967 2 S dzz
Vector 32 Occ=0.000000D+00 E=-6.261360D-02
MO Center= -7.3D-01, -1.0D-10, -1.0D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.557432 1 Fe dyz 34 -0.307892 1 Fe dyz
52 0.229617 1 Fe dyz 155 0.123948 2 S dyz
84 0.036964 1 Fe fxyz 149 0.029436 2 S dyz
40 0.027576 1 Fe dyz
Vector 33 Occ=0.000000D+00 E=-5.589982D-02
MO Center= 1.1D+00, 2.4D-10, 2.3D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.044496 1 Fe s 132 -5.967815 2 S s
24 2.617720 1 Fe px 133 1.921057 2 S px
57 -1.272245 1 Fe dyy 59 -1.272245 1 Fe dzz
54 0.924536 1 Fe dxx 8 0.873569 1 Fe s
27 0.508427 1 Fe px 4 0.482531 1 Fe s
Vector 34 Occ=0.000000D+00 E=-4.829991D-02
MO Center= -1.5D+00, -2.4D-11, -1.1D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.007143 1 Fe dxy 25 0.497674 1 Fe py
143 -0.382516 2 S py 28 -0.260463 1 Fe py
56 0.243955 1 Fe dxz 16 0.228192 1 Fe py
49 0.205797 1 Fe dxy 140 -0.177771 2 S py
134 -0.136522 2 S py 31 -0.132586 1 Fe dxy
Vector 35 Occ=0.000000D+00 E=-4.829991D-02
MO Center= -1.5D+00, 3.8D-12, -1.5D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.007143 1 Fe dxz 26 0.497674 1 Fe pz
144 -0.382516 2 S pz 29 -0.260463 1 Fe pz
55 -0.243955 1 Fe dxy 17 0.228192 1 Fe pz
50 0.205797 1 Fe dxz 141 -0.177771 2 S pz
135 -0.136522 2 S pz 32 -0.132586 1 Fe dxz
Vector 36 Occ=0.000000D+00 E=-3.512311D-02
MO Center= -2.0D+00, 6.8D-12, 5.6D-12, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 5.208697 1 Fe s 132 -3.741429 2 S s
8 2.477901 1 Fe s 24 2.372432 1 Fe px
133 2.323452 2 S px 54 -1.609575 1 Fe dxx
57 -1.474846 1 Fe dyy 59 -1.474846 1 Fe dzz
27 -1.264854 1 Fe px 15 0.839239 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.263754D-02
MO Center= 4.7D-01, -8.9D-11, -9.3D-11, r^2= 3.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.501402 1 Fe s 132 -5.951429 2 S s
24 4.041119 1 Fe px 8 -3.728701 1 Fe s
54 2.181649 1 Fe dxx 133 2.030269 2 S px
27 -0.950260 1 Fe px 15 -0.618024 1 Fe px
4 0.476559 1 Fe s 57 0.411322 1 Fe dyy
Vector 38 Occ=0.000000D+00 E=-8.811324D-03
MO Center= 7.8D-01, 2.1D-10, -7.2D-13, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.211708 2 S py 55 -2.295486 1 Fe dxy
28 -1.128227 1 Fe py 25 -0.826025 1 Fe py
143 -0.665789 2 S py 49 -0.317279 1 Fe dxy
16 -0.295357 1 Fe py 31 0.236347 1 Fe dxy
152 0.207377 2 S dxy 137 -0.070477 2 S py
Vector 39 Occ=0.000000D+00 E=-8.811324D-03
MO Center= 7.8D-01, 7.7D-13, 2.1D-10, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 3.211708 2 S pz 56 -2.295486 1 Fe dxz
29 -1.128227 1 Fe pz 26 -0.826025 1 Fe pz
144 -0.665789 2 S pz 50 -0.317279 1 Fe dxz
17 -0.295357 1 Fe pz 32 0.236347 1 Fe dxz
153 0.207377 2 S dxz 138 -0.070477 2 S pz
Vector 40 Occ=0.000000D+00 E=-1.910361D-03
MO Center= -3.6D-01, -3.5D-10, -3.4D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.953252 1 Fe s 133 -2.202767 2 S px
24 1.702242 1 Fe px 57 -1.501928 1 Fe dyy
59 -1.501928 1 Fe dzz 125 -1.178290 2 S s
15 -0.739176 1 Fe px 142 0.514303 2 S px
51 -0.457829 1 Fe dyy 53 -0.457829 1 Fe dzz
Vector 41 Occ=0.000000D+00 E= 3.524745D-02
MO Center= -4.3D-01, -1.2D-10, -1.2D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 22.932942 2 S s 7 -19.172844 1 Fe s
24 -9.916762 1 Fe px 15 -3.764538 1 Fe px
133 -3.363932 2 S px 54 -3.121798 1 Fe dxx
18 2.114466 1 Fe px 142 -2.119311 2 S px
57 1.962607 1 Fe dyy 59 1.962607 1 Fe dzz
Vector 42 Occ=0.000000D+00 E= 3.853762D-02
MO Center= -1.6D-01, 4.0D-11, 2.4D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.485302 1 Fe py 25 -3.024614 1 Fe py
17 1.873746 1 Fe pz 134 1.701270 2 S py
26 -1.626074 1 Fe pz 19 -1.326323 1 Fe py
55 -1.178874 1 Fe dxy 135 0.914626 2 S pz
28 0.779218 1 Fe py 20 -0.713049 1 Fe pz
Vector 43 Occ=0.000000D+00 E= 3.853762D-02
MO Center= -1.6D-01, -6.1D-12, 1.0D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.485302 1 Fe pz 26 -3.024614 1 Fe pz
16 -1.873746 1 Fe py 135 1.701270 2 S pz
25 1.626074 1 Fe py 20 -1.326323 1 Fe pz
56 -1.178874 1 Fe dxz 134 -0.914626 2 S py
29 0.779218 1 Fe pz 19 0.713049 1 Fe py
Vector 44 Occ=0.000000D+00 E= 8.255617D-02
MO Center= 4.4D-01, 1.3D-11, 1.3D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 24.605684 1 Fe s 132 -14.982548 2 S s
24 7.475342 1 Fe px 133 5.839813 2 S px
57 -4.679238 1 Fe dyy 59 -4.679238 1 Fe dzz
8 3.329637 1 Fe s 54 -2.830608 1 Fe dxx
5 -2.671578 1 Fe s 15 -2.682900 1 Fe px
Vector 45 Occ=0.000000D+00 E= 1.013777D-01
MO Center= -5.7D-01, -1.8D-12, -1.5D-12, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.107201 1 Fe dyy 53 -1.107201 1 Fe dzz
57 -0.766988 1 Fe dyy 59 0.766988 1 Fe dzz
33 -0.478237 1 Fe dyy 35 0.478237 1 Fe dzz
39 -0.188865 1 Fe dyy 41 0.188865 1 Fe dzz
154 0.170041 2 S dyy 156 -0.170041 2 S dzz
Vector 46 Occ=0.000000D+00 E= 1.013811D-01
MO Center= -5.7D-01, 2.8D-13, 3.1D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.214418 1 Fe dyz 58 -1.534094 1 Fe dyz
34 -0.956517 1 Fe dyz 40 -0.377794 1 Fe dyz
155 0.340059 2 S dyz 109 0.196951 1 Fe gxxyz
116 0.177788 1 Fe gyyyz 118 0.177788 1 Fe gyzzz
84 0.159153 1 Fe fxyz 149 0.083987 2 S dyz
Vector 47 Occ=0.000000D+00 E= 1.041000D-01
MO Center= -6.5D-01, 1.5D-10, 1.5D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 24.296829 2 S s 7 -17.156841 1 Fe s
24 -13.187647 1 Fe px 133 -6.848757 2 S px
15 5.446661 1 Fe px 54 -4.539096 1 Fe dxx
8 3.723956 1 Fe s 18 -2.671817 1 Fe px
125 -2.616305 2 S s 4 -1.882254 1 Fe s
Vector 48 Occ=0.000000D+00 E= 1.052254D-01
MO Center= -9.5D-01, -6.9D-11, -4.7D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.192321 1 Fe dxy 49 2.042457 1 Fe dxy
134 1.890820 2 S py 56 -1.489415 1 Fe dxz
50 1.387601 1 Fe dxz 135 1.284582 2 S pz
143 -0.920378 2 S py 31 -0.729799 1 Fe dxy
25 -0.627294 1 Fe py 144 -0.625285 2 S pz
Vector 49 Occ=0.000000D+00 E= 1.052254D-01
MO Center= -9.5D-01, 9.1D-12, -1.4D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.192321 1 Fe dxz 50 2.042457 1 Fe dxz
135 1.890820 2 S pz 55 1.489415 1 Fe dxy
49 -1.387601 1 Fe dxy 134 -1.284582 2 S py
144 -0.920378 2 S pz 32 -0.729799 1 Fe dxz
26 -0.627294 1 Fe pz 143 0.625285 2 S py
Vector 50 Occ=0.000000D+00 E= 1.688284D-01
MO Center= 2.1D-01, -9.1D-12, -9.2D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.994831 1 Fe s 132 -18.497795 2 S s
24 9.938663 1 Fe px 15 7.304381 1 Fe px
18 -5.156137 1 Fe px 142 4.755984 2 S px
125 -4.595786 2 S s 57 -3.152591 1 Fe dyy
59 -3.152591 1 Fe dzz 133 2.134360 2 S px
Vector 51 Occ=0.000000D+00 E= 2.092365D-01
MO Center= 1.4D+00, -9.2D-11, -6.3D-11, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.482596 2 S py 134 2.356033 2 S py
144 -1.683604 2 S pz 135 1.597774 2 S pz
140 0.747334 2 S py 141 0.506814 2 S pz
28 -0.442549 1 Fe py 55 -0.425574 1 Fe dxy
152 -0.362122 2 S dxy 29 -0.300120 1 Fe pz
Vector 52 Occ=0.000000D+00 E= 2.092365D-01
MO Center= 1.4D+00, 1.1D-11, -1.8D-11, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.482596 2 S pz 135 2.356033 2 S pz
143 1.683604 2 S py 134 -1.597774 2 S py
141 0.747334 2 S pz 140 -0.506814 2 S py
29 -0.442549 1 Fe pz 56 -0.425574 1 Fe dxz
153 -0.362122 2 S dxz 28 0.300120 1 Fe py
Vector 53 Occ=0.000000D+00 E= 2.413013D-01
MO Center= 7.1D-02, 3.0D-12, 3.3D-12, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.275386 2 S s 15 -9.116875 1 Fe px
7 -7.553658 1 Fe s 18 5.403374 1 Fe px
24 -4.151839 1 Fe px 133 -3.967013 2 S px
48 -3.233460 1 Fe dxx 4 -1.317633 1 Fe s
8 1.298706 1 Fe s 12 -1.107697 1 Fe px
Vector 54 Occ=0.000000D+00 E= 2.472019D-01
MO Center= 8.8D-01, -1.5D-12, -1.7D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.437752 2 S dyz 52 -0.867538 1 Fe dyz
84 0.761524 1 Fe fxyz 149 0.304374 2 S dyz
34 0.292783 1 Fe dyz 58 0.271053 1 Fe dyz
40 0.145797 1 Fe dyz 116 -0.073627 1 Fe gyyyz
118 -0.073627 1 Fe gyzzz 74 -0.060325 1 Fe fxyz
Vector 55 Occ=0.000000D+00 E= 2.472026D-01
MO Center= 8.8D-01, -1.5D-12, -1.8D-12, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.718873 2 S dyy 156 -0.718873 2 S dzz
51 -0.433766 1 Fe dyy 53 0.433766 1 Fe dzz
83 0.380767 1 Fe fxyy 85 -0.380767 1 Fe fxzz
148 0.152187 2 S dyy 150 -0.152187 2 S dzz
33 0.146373 1 Fe dyy 35 -0.146373 1 Fe dzz
Vector 56 Occ=0.000000D+00 E= 3.088683D-01
MO Center= 1.0D+00, -1.5D-11, -1.5D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.035592 2 S s 15 -5.418688 1 Fe px
24 -4.650614 1 Fe px 7 -4.039177 1 Fe s
142 -3.430958 2 S px 54 -2.841521 1 Fe dxx
125 -2.846674 2 S s 18 2.623474 1 Fe px
48 -1.592303 1 Fe dxx 51 -1.586794 1 Fe dyy
Vector 57 Occ=0.000000D+00 E= 3.497409D-01
MO Center= 7.3D-01, -3.3D-11, -2.7D-11, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.910258 1 Fe py 17 2.340221 1 Fe pz
143 -1.828634 2 S py 134 1.735677 2 S py
19 -1.530098 1 Fe py 49 1.517140 1 Fe dxy
144 -1.470457 2 S pz 135 1.395707 2 S pz
20 -1.230395 1 Fe pz 50 1.219976 1 Fe dxz
Vector 58 Occ=0.000000D+00 E= 3.497409D-01
MO Center= 7.3D-01, 2.3D-12, -4.6D-12, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.910258 1 Fe pz 16 -2.340221 1 Fe py
144 -1.828634 2 S pz 135 1.735677 2 S pz
20 -1.530098 1 Fe pz 50 1.517140 1 Fe dxz
143 1.470457 2 S py 134 -1.395707 2 S py
19 1.230395 1 Fe py 49 -1.219976 1 Fe dxy
Vector 59 Occ=0.000000D+00 E= 3.802814D-01
MO Center= -9.0D-01, 2.1D-11, 2.0D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 24.114194 1 Fe s 48 -6.823997 1 Fe dxx
51 -6.249681 1 Fe dyy 53 -6.249681 1 Fe dzz
57 -5.287040 1 Fe dyy 59 -5.287040 1 Fe dzz
54 -4.967986 1 Fe dxx 132 -3.897649 2 S s
125 3.731691 2 S s 8 3.626404 1 Fe s
Vector 60 Occ=0.000000D+00 E= 4.131695D-01
MO Center= -7.4D-01, -8.6D-12, -8.2D-13, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.239965 1 Fe py 81 -2.534333 1 Fe fxxy
86 -2.494166 1 Fe fyyy 88 -2.494085 1 Fe fyzz
25 -2.210531 1 Fe py 19 -2.160924 1 Fe py
17 2.006578 1 Fe pz 13 1.750236 1 Fe py
82 -0.702398 1 Fe fxxz 87 -0.691243 1 Fe fyyz
Vector 61 Occ=0.000000D+00 E= 4.131695D-01
MO Center= -7.4D-01, 2.7D-12, -4.0D-12, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.239965 1 Fe pz 82 -2.534333 1 Fe fxxz
87 -2.494085 1 Fe fyyz 89 -2.494166 1 Fe fzzz
26 -2.210531 1 Fe pz 20 -2.160924 1 Fe pz
16 -2.006578 1 Fe py 14 1.750236 1 Fe pz
81 0.702398 1 Fe fxxy 86 0.691265 1 Fe fyyy
Vector 62 Occ=0.000000D+00 E= 4.867214D-01
MO Center= 7.2D-01, 6.7D-12, 6.7D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 19.349225 1 Fe px 132 16.703069 2 S s
125 -13.766082 2 S s 7 -12.143361 1 Fe s
18 -11.802849 1 Fe px 24 -8.510864 1 Fe px
133 -5.612166 2 S px 142 3.721998 2 S px
124 3.373228 2 S s 12 2.484521 1 Fe px
Vector 63 Occ=0.000000D+00 E= 5.871066D-01
MO Center= 1.0D-01, -1.6D-12, -1.5D-12, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.572607 1 Fe s 132 -8.096631 2 S s
24 5.186997 1 Fe px 125 -3.016778 2 S s
51 -2.242207 1 Fe dyy 53 -2.242207 1 Fe dzz
80 2.245265 1 Fe fxxx 57 -1.898490 1 Fe dyy
59 -1.898490 1 Fe dzz 18 -1.871492 1 Fe px
Vector 64 Occ=0.000000D+00 E= 6.289731D-01
MO Center= -7.7D-01, 4.2D-12, 4.2D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.216380 1 Fe fyyz 88 1.047434 1 Fe fyzz
89 -0.738721 1 Fe fzzz 86 -0.349110 1 Fe fyyy
77 -0.141608 1 Fe fyyz 78 -0.066922 1 Fe fyzz
79 0.047244 1 Fe fzzz 67 0.045558 1 Fe fyyz
Vector 65 Occ=0.000000D+00 E= 6.289731D-01
MO Center= -7.7D-01, 4.2D-12, 4.2D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.216380 1 Fe fyzz 87 -1.047434 1 Fe fyyz
86 -0.738721 1 Fe fyyy 89 0.349110 1 Fe fzzz
78 -0.141608 1 Fe fyzz 77 0.066922 1 Fe fyyz
76 0.047244 1 Fe fyyy 68 0.045558 1 Fe fyzz
Vector 66 Occ=0.000000D+00 E= 6.431425D-01
MO Center= -5.8D-01, -1.0D-12, -1.1D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.994482 1 Fe fxyy 85 -1.994482 1 Fe fxzz
154 -0.299341 2 S dyy 156 0.299341 2 S dzz
73 -0.112906 1 Fe fxyy 75 0.112906 1 Fe fxzz
39 0.084084 1 Fe dyy 41 -0.084084 1 Fe dzz
148 -0.080679 2 S dyy 150 0.080679 2 S dzz
Vector 67 Occ=0.000000D+00 E= 6.431444D-01
MO Center= -5.8D-01, -1.0D-12, -1.1D-12, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 3.988948 1 Fe fxyz 155 -0.598675 2 S dyz
74 -0.225810 1 Fe fxyz 40 0.168633 1 Fe dyz
149 -0.161357 2 S dyz 34 0.126379 1 Fe dyz
109 -0.096829 1 Fe gxxyz 64 0.082499 1 Fe fxyz
116 -0.069218 1 Fe gyyyz 118 -0.069218 1 Fe gyzzz
Vector 68 Occ=0.000000D+00 E= 7.366124D-01
MO Center= -1.0D+00, 1.4D-11, 1.3D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.966081 1 Fe dxy 31 3.001332 1 Fe dxy
49 -2.343089 1 Fe dxy 16 -1.474156 1 Fe py
111 -1.446651 1 Fe gxyyy 113 -1.446650 1 Fe gxyzz
106 -1.407587 1 Fe gxxxy 38 1.393827 1 Fe dxz
19 1.068614 1 Fe py 32 1.054779 1 Fe dxz
Vector 69 Occ=0.000000D+00 E= 7.366124D-01
MO Center= -1.0D+00, 1.1D-11, 1.3D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.966081 1 Fe dxz 32 3.001332 1 Fe dxz
50 -2.343089 1 Fe dxz 17 -1.474156 1 Fe pz
112 -1.446650 1 Fe gxyyz 114 -1.446651 1 Fe gxzzz
107 -1.407587 1 Fe gxxxz 37 -1.393827 1 Fe dxy
20 1.068614 1 Fe pz 31 -1.054779 1 Fe dxy
Vector 70 Occ=0.000000D+00 E= 7.396083D-01
MO Center= -8.0D-01, -1.8D-11, -1.8D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.161868 1 Fe dyy 41 -2.161868 1 Fe dzz
33 1.614276 1 Fe dyy 35 -1.614276 1 Fe dzz
51 -1.014938 1 Fe dyy 53 1.014938 1 Fe dzz
115 -0.796288 1 Fe gyyyy 119 0.796288 1 Fe gzzzz
108 -0.769811 1 Fe gxxyy 110 0.769811 1 Fe gxxzz
Vector 71 Occ=0.000000D+00 E= 7.396294D-01
MO Center= -8.0D-01, -1.8D-11, -1.8D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.323685 1 Fe dyz 34 3.228476 1 Fe dyz
52 -2.029830 1 Fe dyz 116 -1.592539 1 Fe gyyyz
118 -1.592539 1 Fe gyzzz 109 -1.539578 1 Fe gxxyz
46 0.890004 1 Fe dyz 58 0.675580 1 Fe dyz
94 -0.420287 1 Fe gxxyz 101 -0.408008 1 Fe gyyyz
Vector 72 Occ=0.000000D+00 E= 8.268460D-01
MO Center= -1.1D+00, -6.3D-12, -6.0D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 9.683050 1 Fe px 132 -7.618871 2 S s
7 7.189717 1 Fe s 18 -6.812835 1 Fe px
24 3.426558 1 Fe px 48 2.723082 1 Fe dxx
83 -2.236496 1 Fe fxyy 85 -2.236496 1 Fe fxzz
133 2.086208 2 S px 36 -1.878822 1 Fe dxx
Vector 73 Occ=0.000000D+00 E= 8.751017D-01
MO Center= -1.2D-01, -2.2D-12, -1.9D-12, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.016367 1 Fe fxxy 82 1.723726 1 Fe fxxz
16 1.397280 1 Fe py 17 1.194489 1 Fe pz
37 1.158668 1 Fe dxy 152 1.117470 2 S dxy
38 0.990507 1 Fe dxz 153 0.955289 2 S dxz
31 0.874133 1 Fe dxy 32 0.747267 1 Fe dxz
Vector 74 Occ=0.000000D+00 E= 8.751017D-01
MO Center= -1.2D-01, -4.6D-13, -7.3D-13, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.016367 1 Fe fxxz 81 -1.723726 1 Fe fxxy
17 1.397280 1 Fe pz 16 -1.194489 1 Fe py
38 1.158668 1 Fe dxz 153 1.117470 2 S dxz
37 -0.990507 1 Fe dxy 152 -0.955289 2 S dxy
32 0.874133 1 Fe dxz 31 -0.747267 1 Fe dxy
Vector 75 Occ=0.000000D+00 E= 9.384625D-01
MO Center= -7.5D-01, 3.9D-12, 2.7D-12, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.745006 1 Fe s 5 11.094471 1 Fe s
36 -9.389527 1 Fe dxx 39 -9.038168 1 Fe dyy
41 -9.038168 1 Fe dzz 48 -8.739672 1 Fe dxx
51 -8.050933 1 Fe dyy 53 -8.050933 1 Fe dzz
30 -7.939144 1 Fe dxx 33 -7.707300 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.192486D+00
MO Center= -6.5D-02, -9.2D-13, -9.5D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 9.203386 1 Fe px 125 -5.479548 2 S s
5 4.587842 1 Fe s 39 -3.862581 1 Fe dyy
41 -3.862581 1 Fe dzz 83 -3.517168 1 Fe fxyy
85 -3.517168 1 Fe fxzz 33 -3.020526 1 Fe dyy
35 -3.020526 1 Fe dzz 6 -2.892852 1 Fe s
Vector 77 Occ=0.000000D+00 E= 1.291605D+00
MO Center= 2.0D-01, 4.3D-12, 4.3D-12, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 30.479460 1 Fe px 15 -24.848450 1 Fe px
125 8.063006 2 S s 132 -5.113304 2 S s
80 -4.439895 1 Fe fxxx 83 -3.289344 1 Fe fxyy
85 -3.289344 1 Fe fxzz 7 2.875139 1 Fe s
154 -2.545353 2 S dyy 156 -2.545353 2 S dzz
Vector 78 Occ=0.000000D+00 E= 1.314932D+00
MO Center= -7.7D-01, -3.8D-12, 2.4D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.816023 1 Fe py 16 -26.272594 1 Fe py
81 -5.512931 1 Fe fxxy 86 -5.341217 1 Fe fyyy
88 -5.341230 1 Fe fyzz 13 2.393720 1 Fe py
22 -1.628617 1 Fe py 20 1.566261 1 Fe pz
25 -1.406203 1 Fe py 76 -1.218421 1 Fe fyyy
Vector 79 Occ=0.000000D+00 E= 1.314932D+00
MO Center= -7.7D-01, 6.1D-13, -2.7D-12, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 35.816023 1 Fe pz 17 -26.272594 1 Fe pz
82 -5.512931 1 Fe fxxz 87 -5.341230 1 Fe fyyz
89 -5.341217 1 Fe fzzz 14 2.393720 1 Fe pz
23 -1.628617 1 Fe pz 19 -1.566261 1 Fe py
26 -1.406203 1 Fe pz 77 -1.218415 1 Fe fyyz
Vector 80 Occ=0.000000D+00 E= 1.456316D+00
MO Center= 6.0D-01, 4.8D-12, 5.0D-12, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 18.232314 1 Fe px 132 12.473240 2 S s
7 -11.739706 1 Fe s 125 -11.411207 2 S s
15 -9.704738 1 Fe px 24 -6.240711 1 Fe px
80 -5.874564 1 Fe fxxx 151 4.586714 2 S dxx
83 -3.845519 1 Fe fxyy 85 -3.845519 1 Fe fxzz
Vector 81 Occ=0.000000D+00 E= 1.549816D+00
MO Center= 1.3D+00, -9.6D-12, -2.7D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.021468 2 S py 137 -1.713075 2 S py
143 -1.620616 2 S py 19 1.605289 1 Fe py
134 1.170706 2 S py 81 -0.989992 1 Fe fxxy
16 -0.932715 1 Fe py 141 0.709989 2 S pz
37 -0.623259 1 Fe dxy 138 -0.601674 2 S pz
Vector 82 Occ=0.000000D+00 E= 1.549816D+00
MO Center= 1.3D+00, 2.9D-12, -4.4D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.021468 2 S pz 138 -1.713075 2 S pz
144 -1.620616 2 S pz 20 1.605289 1 Fe pz
135 1.170706 2 S pz 82 -0.989992 1 Fe fxxz
17 -0.932715 1 Fe pz 140 -0.709989 2 S py
38 -0.623259 1 Fe dxz 137 0.601674 2 S py
Vector 83 Occ=0.000000D+00 E= 1.867987D+00
MO Center= 1.0D+00, 8.9D-13, 9.6D-13, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.895228 2 S px 15 3.662527 1 Fe px
80 2.955051 1 Fe fxxx 18 -2.830143 1 Fe px
5 2.616836 1 Fe s 39 -2.504970 1 Fe dyy
41 -2.504970 1 Fe dzz 151 -2.415871 2 S dxx
30 1.983959 1 Fe dxx 6 -1.955292 1 Fe s
Vector 84 Occ=0.000000D+00 E= 1.965399D+00
MO Center= 1.3D+00, -1.4D-12, -1.5D-12, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.912393 2 S dyz 155 -1.230571 2 S dyz
109 -0.370834 1 Fe gxxyz 84 0.328433 1 Fe fxyz
74 0.312807 1 Fe fxyz 52 0.149691 1 Fe dyz
34 0.082961 1 Fe dyz 40 0.048599 1 Fe dyz
94 0.029234 1 Fe gxxyz
Vector 85 Occ=0.000000D+00 E= 1.965399D+00
MO Center= 1.3D+00, -1.4D-12, -1.5D-12, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.956196 2 S dyy 150 -0.956196 2 S dzz
154 -0.615286 2 S dyy 156 0.615286 2 S dzz
108 -0.185417 1 Fe gxxyy 110 0.185417 1 Fe gxxzz
83 0.164218 1 Fe fxyy 85 -0.164218 1 Fe fxzz
73 0.156402 1 Fe fxyy 75 -0.156402 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.073122D+00
MO Center= 1.6D-01, 2.2D-12, 1.9D-12, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -10.241679 1 Fe dxx 30 -9.539749 1 Fe dxx
5 9.322554 1 Fe s 7 8.587377 1 Fe s
39 -7.601461 1 Fe dyy 41 -7.601461 1 Fe dzz
33 -7.128256 1 Fe dyy 35 -7.128256 1 Fe dzz
18 -5.172237 1 Fe px 48 -4.757796 1 Fe dxx
Vector 87 Occ=0.000000D+00 E= 2.107457D+00
MO Center= 1.3D+00, -3.6D-12, -4.4D-12, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.491167 2 S dxz 153 -1.417285 2 S dxz
146 1.234148 2 S dxy 152 -1.173001 2 S dxy
32 -0.900771 1 Fe dxz 38 -0.798574 1 Fe dxz
31 -0.745513 1 Fe dxy 37 -0.660931 1 Fe dxy
107 0.620338 1 Fe gxxxz 82 -0.511999 1 Fe fxxz
Vector 88 Occ=0.000000D+00 E= 2.107457D+00
MO Center= 1.3D+00, -4.0D-13, 8.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.491167 2 S dxy 152 -1.417285 2 S dxy
147 -1.234148 2 S dxz 153 1.173001 2 S dxz
31 -0.900771 1 Fe dxy 37 -0.798574 1 Fe dxy
32 0.745513 1 Fe dxz 38 0.660931 1 Fe dxz
106 0.620338 1 Fe gxxxy 81 -0.511999 1 Fe fxxy
Vector 89 Occ=0.000000D+00 E= 2.271798D+00
MO Center= 1.6D-01, 4.9D-13, 2.8D-13, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 10.833059 1 Fe s 7 10.130722 1 Fe s
18 10.012676 1 Fe px 39 -8.688338 1 Fe dyy
41 -8.688338 1 Fe dzz 33 -7.721842 1 Fe dyy
35 -7.721842 1 Fe dzz 15 -6.549149 1 Fe px
36 -6.398665 1 Fe dxx 30 -5.684732 1 Fe dxx
Vector 90 Occ=0.000000D+00 E= 2.340932D+00
MO Center= -8.1D-01, 1.4D-12, 1.5D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.521017 1 Fe dyy 35 -2.521017 1 Fe dzz
108 -1.845916 1 Fe gxxyy 110 1.845916 1 Fe gxxzz
39 1.827788 1 Fe dyy 41 -1.827788 1 Fe dzz
115 -1.811249 1 Fe gyyyy 119 1.811249 1 Fe gzzzz
51 -0.554238 1 Fe dyy 53 0.554238 1 Fe dzz
Vector 91 Occ=0.000000D+00 E= 2.340954D+00
MO Center= -8.1D-01, 1.5D-12, 1.6D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.042063 1 Fe dyz 109 -3.691818 1 Fe gxxyz
40 3.655605 1 Fe dyz 116 -3.622512 1 Fe gyyyz
118 -3.622512 1 Fe gyzzz 52 -1.108489 1 Fe dyz
46 0.773940 1 Fe dyz 101 -0.628693 1 Fe gyyyz
103 -0.628693 1 Fe gyzzz 94 -0.624108 1 Fe gxxyz
Vector 92 Occ=0.000000D+00 E= 2.347574D+00
MO Center= -7.8D-01, 8.6D-13, 8.7D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.316107 1 Fe dxy 37 3.211347 1 Fe dxy
106 -3.200403 1 Fe gxxxy 111 -2.974876 1 Fe gxyyy
113 -2.974883 1 Fe gxyzz 32 2.863925 1 Fe dxz
38 2.130869 1 Fe dxz 107 -2.123607 1 Fe gxxxz
112 -1.973965 1 Fe gxyyz 114 -1.973960 1 Fe gxzzz
Vector 93 Occ=0.000000D+00 E= 2.347574D+00
MO Center= -7.8D-01, 1.5D-12, 1.1D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.316107 1 Fe dxz 38 3.211347 1 Fe dxz
107 -3.200403 1 Fe gxxxz 112 -2.974883 1 Fe gxyyz
114 -2.974876 1 Fe gxzzz 31 -2.863925 1 Fe dxy
37 -2.130869 1 Fe dxy 106 2.123607 1 Fe gxxxy
111 1.973960 1 Fe gxyyy 113 1.973965 1 Fe gxyzz
Vector 94 Occ=0.000000D+00 E= 2.437858D+00
MO Center= -7.2D-01, 2.3D-12, 2.3D-12, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.183612 2 S s 30 3.602465 1 Fe dxx
7 -3.583727 1 Fe s 18 -3.109668 1 Fe px
15 2.993182 1 Fe px 105 -2.915129 1 Fe gxxxx
36 2.729758 1 Fe dxx 33 -2.477608 1 Fe dyy
35 -2.477608 1 Fe dzz 39 -2.428765 1 Fe dyy
Vector 95 Occ=0.000000D+00 E= 2.450604D+00
MO Center= -7.2D-01, 1.9D-12, 1.8D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.520158 1 Fe fxyz 84 -2.448023 1 Fe fxyz
109 0.310001 1 Fe gxxyz 34 -0.296417 1 Fe dyz
155 0.271385 2 S dyz 64 0.220834 1 Fe fxyz
40 -0.211172 1 Fe dyz 116 0.210658 1 Fe gyyyz
118 0.210658 1 Fe gyzzz 149 -0.181533 2 S dyz
Vector 96 Occ=0.000000D+00 E= 2.450609D+00
MO Center= -7.2D-01, 1.9D-12, 1.8D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.260082 1 Fe fxyy 75 -2.260082 1 Fe fxzz
83 -1.224012 1 Fe fxyy 85 1.224012 1 Fe fxzz
108 0.155000 1 Fe gxxyy 110 -0.155000 1 Fe gxxzz
33 -0.148222 1 Fe dyy 35 0.148222 1 Fe dzz
154 0.135692 2 S dyy 156 -0.135692 2 S dzz
Vector 97 Occ=0.000000D+00 E= 2.457646D+00
MO Center= -7.8D-01, -4.3D-12, -4.1D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.766081 1 Fe fyzz 88 -1.413009 1 Fe fyzz
76 -0.922122 1 Fe fyyy 86 0.470994 1 Fe fyyy
113 -0.135352 1 Fe gxyzz 68 0.133392 1 Fe fyzz
111 0.045082 1 Fe gxyyy 66 -0.044472 1 Fe fyyy
Vector 98 Occ=0.000000D+00 E= 2.457646D+00
MO Center= -7.8D-01, -4.3D-12, -4.1D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.766081 1 Fe fyyz 87 -1.413009 1 Fe fyyz
79 -0.922122 1 Fe fzzz 89 0.470994 1 Fe fzzz
112 -0.135352 1 Fe gxyyz 67 0.133392 1 Fe fyyz
114 0.045082 1 Fe gxzzz 69 -0.044472 1 Fe fzzz
Vector 99 Occ=0.000000D+00 E= 2.515401D+00
MO Center= -6.9D-01, -2.4D-12, -2.1D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.261020 1 Fe fxxy 72 1.906094 1 Fe fxxz
81 -1.438939 1 Fe fxxy 82 -1.213060 1 Fe fxxz
106 0.531940 1 Fe gxxxy 76 -0.528605 1 Fe fyyy
78 -0.528767 1 Fe fyzz 107 0.448438 1 Fe gxxxz
77 -0.445764 1 Fe fyyz 79 -0.445627 1 Fe fzzz
Vector 100 Occ=0.000000D+00 E= 2.515401D+00
MO Center= -6.9D-01, 2.7D-13, -3.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.261020 1 Fe fxxz 71 -1.906094 1 Fe fxxy
82 -1.438939 1 Fe fxxz 81 1.213060 1 Fe fxxy
107 0.531940 1 Fe gxxxz 77 -0.528767 1 Fe fyyz
79 -0.528605 1 Fe fzzz 106 -0.448438 1 Fe gxxxy
76 0.445627 1 Fe fyyy 78 0.445764 1 Fe fyzz
Vector 101 Occ=0.000000D+00 E= 2.592128D+00
MO Center= -6.5D-01, -2.6D-13, -1.1D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 8.804629 1 Fe px 18 -8.154824 1 Fe px
125 -2.113102 2 S s 73 1.956351 1 Fe fxyy
75 1.956351 1 Fe fxzz 48 1.375925 1 Fe dxx
83 -1.347401 1 Fe fxyy 85 -1.347401 1 Fe fxzz
151 1.236060 2 S dxx 70 -0.999097 1 Fe fxxx
Vector 102 Occ=0.000000D+00 E= 3.065085D+00
MO Center= -7.6D-01, -1.1D-13, -9.4D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.610483 1 Fe gxyyz 114 -2.203476 1 Fe gxzzz
97 -0.684625 1 Fe gxyyz 99 0.228210 1 Fe gxzzz
113 -0.088942 1 Fe gxyzz 77 0.056490 1 Fe fyyz
111 0.029647 1 Fe gxyyy
Vector 103 Occ=0.000000D+00 E= 3.065085D+00
MO Center= -7.6D-01, -1.1D-13, -9.4D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.610483 1 Fe gxyzz 111 -2.203476 1 Fe gxyyy
98 -0.684625 1 Fe gxyzz 96 0.228210 1 Fe gxyyy
112 0.088942 1 Fe gxyyz 78 0.056490 1 Fe fyzz
114 -0.029647 1 Fe gxzzz
Vector 104 Occ=0.000000D+00 E= 3.069302D+00
MO Center= -7.6D-01, -4.4D-13, -4.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.054468 1 Fe gxxyz 116 -1.201213 1 Fe gyyyz
118 -1.201213 1 Fe gyzzz 94 -0.736596 1 Fe gxxyz
155 -0.192483 2 S dyz 149 0.126717 2 S dyz
84 0.121109 1 Fe fxyz 101 0.119862 1 Fe gyyyz
103 0.119862 1 Fe gyzzz 74 -0.061743 1 Fe fxyz
Vector 105 Occ=0.000000D+00 E= 3.069303D+00
MO Center= -7.6D-01, -4.4D-13, -4.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.527222 1 Fe gxxyy 110 -3.527222 1 Fe gxxzz
115 -0.600610 1 Fe gyyyy 119 0.600610 1 Fe gzzzz
93 -0.368281 1 Fe gxxyy 95 0.368281 1 Fe gxxzz
154 -0.096241 2 S dyy 156 0.096241 2 S dzz
148 0.063358 2 S dyy 150 -0.063358 2 S dzz
Vector 106 Occ=0.000000D+00 E= 3.086888D+00
MO Center= -7.7D-01, -8.5D-13, -8.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.116962 1 Fe gyyyz 118 -3.116962 1 Fe gyzzz
101 -0.322367 1 Fe gyyyz 103 0.322367 1 Fe gyzzz
Vector 107 Occ=0.000000D+00 E= 3.086889D+00
MO Center= -7.7D-01, -8.5D-13, -8.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.673957 1 Fe gyyzz 115 -0.779983 1 Fe gyyyy
119 -0.779983 1 Fe gzzzz 102 -0.483745 1 Fe gyyzz
100 0.080495 1 Fe gyyyy 104 0.080495 1 Fe gzzzz
4 -0.045515 1 Fe s
Vector 108 Occ=0.000000D+00 E= 3.167108D+00
MO Center= -7.3D-01, -7.4D-13, -1.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 27.811708 1 Fe py 16 -22.893891 1 Fe py
106 2.776259 1 Fe gxxxy 111 -2.607372 1 Fe gxyyy
113 -2.607327 1 Fe gxyzz 86 -2.541605 1 Fe fyyy
88 -2.541595 1 Fe fyzz 71 -1.878332 1 Fe fxxy
13 1.707365 1 Fe py 81 -1.593160 1 Fe fxxy
Vector 109 Occ=0.000000D+00 E= 3.167108D+00
MO Center= -7.3D-01, -9.8D-14, -6.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 27.811708 1 Fe pz 17 -22.893891 1 Fe pz
107 2.776259 1 Fe gxxxz 112 -2.607327 1 Fe gxyyz
114 -2.607372 1 Fe gxzzz 87 -2.541595 1 Fe fyyz
89 -2.541605 1 Fe fzzz 72 -1.878332 1 Fe fxxz
14 1.707365 1 Fe pz 82 -1.593160 1 Fe fxxz
Vector 110 Occ=0.000000D+00 E= 3.222299D+00
MO Center= -7.9D-01, 3.7D-14, 3.4D-14, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 65.582922 1 Fe py 16 -54.618454 1 Fe py
81 -5.924606 1 Fe fxxy 86 -5.437398 1 Fe fyyy
88 -5.437380 1 Fe fyzz 13 3.747534 1 Fe py
76 -3.286592 1 Fe fyyy 78 -3.286610 1 Fe fyzz
22 -3.057601 1 Fe py 71 -3.026241 1 Fe fxxy
Vector 111 Occ=0.000000D+00 E= 3.222299D+00
MO Center= -7.9D-01, 4.0D-14, 1.8D-13, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 65.582922 1 Fe pz 17 -54.618454 1 Fe pz
82 -5.924606 1 Fe fxxz 87 -5.437380 1 Fe fyyz
89 -5.437398 1 Fe fzzz 14 3.747534 1 Fe pz
77 -3.286610 1 Fe fyyz 79 -3.286592 1 Fe fzzz
23 -3.057601 1 Fe pz 72 -3.026241 1 Fe fxxz
Vector 112 Occ=0.000000D+00 E= 3.258774D+00
MO Center= -5.5D-01, -8.2D-13, -5.6D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 65.532035 1 Fe px 15 -53.654625 1 Fe px
83 -6.001685 1 Fe fxyy 85 -6.001685 1 Fe fxzz
80 -5.770298 1 Fe fxxx 12 3.976929 1 Fe px
70 -3.433522 1 Fe fxxx 21 -3.196501 1 Fe px
73 -3.080040 1 Fe fxyy 75 -3.080040 1 Fe fxzz
Vector 113 Occ=0.000000D+00 E= 3.478413D+00
MO Center= -4.9D-01, -3.6D-13, -3.0D-13, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 26.706735 1 Fe px 15 -21.842398 1 Fe px
80 -5.038275 1 Fe fxxx 7 -4.951277 1 Fe s
132 4.380827 2 S s 108 3.952267 1 Fe gxxyy
110 3.952267 1 Fe gxxzz 125 -3.259277 2 S s
151 3.067291 2 S dxx 39 2.746070 1 Fe dyy
Vector 114 Occ=0.000000D+00 E= 3.863648D+00
MO Center= 9.4D-01, -2.8D-14, -1.5D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.056430 1 Fe px 125 -9.632956 2 S s
124 -7.077865 2 S s 15 -6.588578 1 Fe px
132 6.019881 2 S s 7 -4.942975 1 Fe s
154 3.607888 2 S dyy 156 3.607888 2 S dzz
151 3.143367 2 S dxx 123 3.017003 2 S s
Vector 115 Occ=0.000000D+00 E= 5.005813D+00
MO Center= -8.0D-01, 2.5D-13, 1.6D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.432448 1 Fe s 36 8.175586 1 Fe dxx
39 7.834164 1 Fe dyy 41 7.834164 1 Fe dzz
30 7.419777 1 Fe dxx 33 7.091296 1 Fe dyy
35 7.091296 1 Fe dzz 48 5.282790 1 Fe dxx
51 5.160361 1 Fe dyy 53 5.160361 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.604816D+00
MO Center= -7.7D-01, 4.5D-13, 4.6D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.691609 1 Fe gxxyy 110 -1.691609 1 Fe gxxzz
115 1.691906 1 Fe gyyyy 119 -1.691906 1 Fe gzzzz
33 -1.346419 1 Fe dyy 35 1.346419 1 Fe dzz
45 1.036887 1 Fe dyy 47 -1.036887 1 Fe dzz
39 -1.011094 1 Fe dyy 41 1.011094 1 Fe dzz
Vector 117 Occ=0.000000D+00 E= 6.604829D+00
MO Center= -7.7D-01, 4.7D-13, 4.6D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.383229 1 Fe gxxyz 116 3.383817 1 Fe gyyyz
118 3.383817 1 Fe gyzzz 34 -2.692848 1 Fe dyz
46 2.073778 1 Fe dyz 40 -2.022194 1 Fe dyz
52 0.526637 1 Fe dyz 94 -0.269806 1 Fe gxxyz
101 -0.253556 1 Fe gyyyz 103 -0.253556 1 Fe gyzzz
Vector 118 Occ=0.000000D+00 E= 6.610228D+00
MO Center= -7.7D-01, 2.1D-13, 1.3D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.729140 1 Fe gxyyy 113 2.729140 1 Fe gxyzz
106 2.659291 1 Fe gxxxy 31 -2.204519 1 Fe dxy
112 2.187327 1 Fe gxyyz 114 2.187327 1 Fe gxzzz
107 2.131345 1 Fe gxxxz 32 -1.766859 1 Fe dxz
37 -1.702768 1 Fe dxy 43 1.574628 1 Fe dxy
Vector 119 Occ=0.000000D+00 E= 6.610228D+00
MO Center= -7.7D-01, -1.0D-13, -1.3D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.729140 1 Fe gxyyz 114 2.729140 1 Fe gxzzz
107 2.659291 1 Fe gxxxz 32 -2.204519 1 Fe dxz
111 -2.187327 1 Fe gxyyy 113 -2.187327 1 Fe gxyzz
106 -2.131345 1 Fe gxxxy 31 1.766859 1 Fe dxy
38 -1.702768 1 Fe dxz 44 1.574628 1 Fe dxz
Vector 120 Occ=0.000000D+00 E= 6.720490D+00
MO Center= -7.5D-01, 1.3D-13, 1.4D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.814160 1 Fe px 18 -2.722553 1 Fe px
105 -2.284246 1 Fe gxxxx 117 2.179233 1 Fe gyyzz
30 2.066203 1 Fe dxx 36 1.709632 1 Fe dxx
108 -1.489789 1 Fe gxxyy 110 -1.489789 1 Fe gxxzz
132 1.333669 2 S s 33 -1.296987 1 Fe dyy
Vector 121 Occ=0.000000D+00 E= 7.136393D+00
MO Center= -7.8D-01, -5.0D-13, -3.1D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.962676 1 Fe py 13 9.696762 1 Fe py
71 -8.064834 1 Fe fxxy 76 -8.069056 1 Fe fyyy
78 -8.069065 1 Fe fyzz 22 6.944425 1 Fe py
81 -4.898123 1 Fe fxxy 86 -4.875771 1 Fe fyyy
88 -4.875762 1 Fe fyzz 16 1.823400 1 Fe py
Vector 122 Occ=0.000000D+00 E= 7.136393D+00
MO Center= -7.8D-01, -3.3D-13, -4.2D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.962676 1 Fe pz 14 9.696762 1 Fe pz
72 -8.064834 1 Fe fxxz 77 -8.069065 1 Fe fyyz
79 -8.069056 1 Fe fzzz 23 6.944425 1 Fe pz
82 -4.898123 1 Fe fxxz 87 -4.875762 1 Fe fyyz
89 -4.875771 1 Fe fzzz 17 1.823400 1 Fe pz
Vector 123 Occ=0.000000D+00 E= 7.219628D+00
MO Center= -8.0D-01, -5.3D-13, -4.7D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.509529 1 Fe px 12 10.171715 1 Fe px
70 -8.324533 1 Fe fxxx 73 -8.313675 1 Fe fxyy
75 -8.313675 1 Fe fxzz 21 6.814985 1 Fe px
80 -5.594699 1 Fe fxxx 83 -5.472764 1 Fe fxyy
85 -5.472764 1 Fe fxzz 7 -2.283896 1 Fe s
Vector 124 Occ=0.000000D+00 E= 8.747152D+00
MO Center= -7.7D-01, 2.1D-13, 1.8D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.189349 1 Fe fxyz 74 -2.153492 1 Fe fxyz
84 0.870971 1 Fe fxyz 155 -0.060153 2 S dyz
Vector 125 Occ=0.000000D+00 E= 8.747224D+00
MO Center= -7.7D-01, 2.1D-13, 1.8D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094675 1 Fe fxyy 65 -2.094675 1 Fe fxzz
73 -1.076740 1 Fe fxyy 75 1.076740 1 Fe fxzz
83 0.435482 1 Fe fxyy 85 -0.435482 1 Fe fxzz
154 -0.030076 2 S dyy 156 0.030076 2 S dzz
Vector 126 Occ=0.000000D+00 E= 8.754969D+00
MO Center= -7.7D-01, 2.1D-13, 2.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.557646 1 Fe fyzz 78 -1.303220 1 Fe fyzz
66 -0.853316 1 Fe fyyy 88 0.508713 1 Fe fyzz
76 0.434843 1 Fe fyyy 67 0.178005 1 Fe fyyz
86 -0.169767 1 Fe fyyy 77 -0.090700 1 Fe fyyz
98 -0.081273 1 Fe gxyzz 69 -0.059388 1 Fe fzzz
Vector 127 Occ=0.000000D+00 E= 8.754969D+00
MO Center= -7.7D-01, 2.1D-13, 2.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.557646 1 Fe fyyz 77 -1.303220 1 Fe fyyz
69 -0.853316 1 Fe fzzz 87 0.508713 1 Fe fyyz
79 0.434843 1 Fe fzzz 68 -0.178005 1 Fe fyzz
89 -0.169767 1 Fe fzzz 78 0.090700 1 Fe fyzz
97 -0.081273 1 Fe gxyyz 66 0.059388 1 Fe fyyy
Vector 128 Occ=0.000000D+00 E= 8.802225D+00
MO Center= -7.6D-01, 1.5D-13, 1.2D-13, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.053382 1 Fe fxxy 62 1.675736 1 Fe fxxz
71 -1.093635 1 Fe fxxy 72 -0.892500 1 Fe fxxz
81 0.560138 1 Fe fxxy 66 -0.514182 1 Fe fyyy
68 -0.516479 1 Fe fyzz 82 0.457121 1 Fe fxxz
67 -0.421492 1 Fe fyyz 69 -0.419617 1 Fe fzzz
Vector 129 Occ=0.000000D+00 E= 8.802225D+00
MO Center= -7.6D-01, 1.0D-13, 8.5D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.053382 1 Fe fxxz 61 -1.675736 1 Fe fxxy
72 -1.093635 1 Fe fxxz 71 0.892500 1 Fe fxxy
82 0.560138 1 Fe fxxz 67 -0.516479 1 Fe fyyz
69 -0.514182 1 Fe fzzz 81 -0.457121 1 Fe fxxy
66 0.419617 1 Fe fyyy 68 0.421492 1 Fe fyzz
Vector 130 Occ=0.000000D+00 E= 8.857380D+00
MO Center= -7.5D-01, 1.2D-13, 9.8D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.015334 1 Fe px 63 -1.628986 1 Fe fxyy
65 -1.628986 1 Fe fxzz 18 -1.564924 1 Fe px
60 1.078275 1 Fe fxxx 73 0.899866 1 Fe fxyy
75 0.899866 1 Fe fxzz 70 -0.621279 1 Fe fxxx
83 -0.572269 1 Fe fxyy 85 -0.572269 1 Fe fxzz
Vector 131 Occ=0.000000D+00 E= 9.432373D+00
MO Center= -7.7D-01, -1.3D-13, -1.1D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.384062 1 Fe gxyzz 113 -3.349494 1 Fe gxyzz
96 -2.453910 1 Fe gxyyy 111 1.112801 1 Fe gxyyy
97 0.104663 1 Fe gxyyz 112 -0.047476 1 Fe gxyyz
99 -0.034782 1 Fe gxzzz 68 0.028484 1 Fe fyzz
Vector 132 Occ=0.000000D+00 E= 9.432373D+00
MO Center= -7.7D-01, -1.3D-13, -1.1D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.384062 1 Fe gxyyz 112 -3.349494 1 Fe gxyyz
99 -2.453910 1 Fe gxzzz 114 1.112801 1 Fe gxzzz
98 -0.104663 1 Fe gxyzz 113 0.047476 1 Fe gxyzz
96 0.034782 1 Fe gxyyy 67 0.028484 1 Fe fyyz
Vector 133 Occ=0.000000D+00 E= 9.444712D+00
MO Center= -7.7D-01, -1.5D-13, -1.2D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.946061 1 Fe gxxyy 95 -3.946061 1 Fe gxxzz
108 -1.792048 1 Fe gxxyy 110 1.792048 1 Fe gxxzz
100 -0.657977 1 Fe gyyyy 104 0.657977 1 Fe gzzzz
115 0.301394 1 Fe gyyyy 119 -0.301394 1 Fe gzzzz
154 0.027015 2 S dyy 156 -0.027015 2 S dzz
Vector 134 Occ=0.000000D+00 E= 9.444784D+00
MO Center= -7.7D-01, -3.6D-13, -3.3D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.478855 1 Fe gyyyz 103 -3.478855 1 Fe gyzzz
116 -1.578260 1 Fe gyyyz 118 1.578260 1 Fe gyzzz
Vector 135 Occ=0.000000D+00 E= 9.444812D+00
MO Center= -7.7D-01, -3.5D-13, -3.3D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.218666 1 Fe gyyzz 117 -2.365390 1 Fe gyyzz
100 -0.869522 1 Fe gyyyy 104 -0.869522 1 Fe gzzzz
115 0.395565 1 Fe gyyyy 119 0.395565 1 Fe gzzzz
4 0.039517 1 Fe s
Vector 136 Occ=0.000000D+00 E= 9.445064D+00
MO Center= -7.7D-01, -1.5D-13, -1.2D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.892092 1 Fe gxxyz 109 -3.584082 1 Fe gxxyz
101 -1.315980 1 Fe gyyyz 103 -1.315980 1 Fe gyzzz
116 0.602767 1 Fe gyyyz 118 0.602767 1 Fe gyzzz
155 0.054028 2 S dyz 84 -0.032445 1 Fe fxyz
Vector 137 Occ=0.000000D+00 E= 9.501856D+00
MO Center= -7.7D-01, -2.0D-13, -1.7D-13, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.835060 1 Fe gxxxy 92 2.376072 1 Fe gxxxz
96 -2.178002 1 Fe gxyyy 98 -2.163130 1 Fe gxyzz
99 -1.825389 1 Fe gxzzz 97 -1.812926 1 Fe gxyyz
106 -1.296816 1 Fe gxxxy 107 -1.086865 1 Fe gxxxz
111 1.075218 1 Fe gxyyy 113 1.068483 1 Fe gxyzz
Vector 138 Occ=0.000000D+00 E= 9.501856D+00
MO Center= -7.7D-01, -3.9D-14, -3.9D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 2.835060 1 Fe gxxxz 91 -2.376072 1 Fe gxxxy
99 -2.178002 1 Fe gxzzz 97 -2.163130 1 Fe gxyyz
96 1.825389 1 Fe gxyyy 98 1.812926 1 Fe gxyzz
107 -1.296816 1 Fe gxxxz 106 1.086865 1 Fe gxxxy
114 1.075218 1 Fe gxzzz 112 1.068483 1 Fe gxyyz
Vector 139 Occ=0.000000D+00 E= 9.669666D+00
MO Center= -7.7D-01, -1.2D-13, -1.1D-13, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.770874 1 Fe gxxyy 95 3.770874 1 Fe gxxzz
18 -3.087090 1 Fe px 15 3.063510 1 Fe px
108 -2.213304 1 Fe gxxyy 110 -2.213304 1 Fe gxxzz
80 1.101675 1 Fe fxxx 90 -1.078200 1 Fe gxxxx
7 0.979586 1 Fe s 139 0.957537 2 S px
Vector 140 Occ=0.000000D+00 E= 1.109027D+01
MO Center= -7.8D-01, -9.0D-15, -6.1D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.871354 1 Fe s 3 7.880767 1 Fe s
48 6.957894 1 Fe dxx 51 6.871090 1 Fe dyy
53 6.871090 1 Fe dzz 102 -6.356758 1 Fe gyyzz
93 -6.209605 1 Fe gxxyy 95 -6.209605 1 Fe gxxzz
108 -5.783319 1 Fe gxxyy 110 -5.783319 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.217305D+01
MO Center= 1.3D+00, 9.0D-15, 1.2D-14, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.203814 2 S s 125 4.584862 2 S s
122 -3.190533 2 S s 132 -3.103014 2 S s
145 -2.491340 2 S dxx 148 -2.489694 2 S dyy
150 -2.489694 2 S dzz 7 2.457907 1 Fe s
151 -1.959530 2 S dxx 154 -1.962943 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.718783D+01
MO Center= 1.3D+00, -2.4D-14, -6.9D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.342219 2 S py 127 -1.181167 2 S py
137 -0.936563 2 S py 140 0.602870 2 S py
143 -0.405691 2 S py 43 -0.397832 1 Fe dxy
31 0.326949 1 Fe dxy 131 0.309447 2 S pz
96 -0.305368 1 Fe gxyyy 98 -0.305367 1 Fe gxyzz
Vector 143 Occ=0.000000D+00 E= 1.718783D+01
MO Center= 1.3D+00, 1.7D-15, -1.8D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.342219 2 S pz 128 -1.181167 2 S pz
138 -0.936563 2 S pz 141 0.602870 2 S pz
144 -0.405691 2 S pz 44 -0.397832 1 Fe dxz
32 0.326949 1 Fe dxz 130 -0.309447 2 S py
97 -0.305367 1 Fe gxyyz 99 -0.305368 1 Fe gxzzz
Vector 144 Occ=0.000000D+00 E= 1.739838D+01
MO Center= 1.2D+00, -5.9D-15, -5.8D-15, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 2.435422 1 Fe dxx 42 -1.769798 1 Fe dxx
129 -1.374428 2 S px 5 -1.342143 1 Fe s
90 -1.293674 1 Fe gxxxx 126 1.188807 2 S px
15 -1.171381 1 Fe px 3 -1.159610 1 Fe s
139 -1.111491 2 S px 136 1.097834 2 S px
Vector 145 Occ=0.000000D+00 E= 1.833170D+01
MO Center= -7.8D-01, 5.4D-13, 1.4D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.259503 1 Fe py 13 9.199169 1 Fe py
71 -4.360019 1 Fe fxxy 76 -4.361563 1 Fe fyyy
78 -4.361563 1 Fe fyzz 16 -4.204294 1 Fe py
61 -3.256646 1 Fe fxxy 66 -3.254813 1 Fe fyyy
68 -3.254814 1 Fe fyzz 22 2.484873 1 Fe py
Vector 146 Occ=0.000000D+00 E= 1.833170D+01
MO Center= -7.8D-01, 8.5D-14, 4.3D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.259503 1 Fe pz 14 9.199169 1 Fe pz
72 -4.360019 1 Fe fxxz 77 -4.361563 1 Fe fyyz
79 -4.361563 1 Fe fzzz 17 -4.204294 1 Fe pz
62 -3.256646 1 Fe fxxz 67 -3.254814 1 Fe fyyz
69 -3.254813 1 Fe fzzz 23 2.484873 1 Fe pz
Vector 147 Occ=0.000000D+00 E= 1.840848D+01
MO Center= -7.8D-01, 1.2D-13, 8.5D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.968924 1 Fe px 12 9.440316 1 Fe px
70 -4.521266 1 Fe fxxx 73 -4.497219 1 Fe fxyy
75 -4.497219 1 Fe fxzz 15 -4.238596 1 Fe px
60 -3.248970 1 Fe fxxx 63 -3.253243 1 Fe fxyy
65 -3.253243 1 Fe fxzz 83 -2.700811 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.879655D+01
MO Center= -7.7D-01, -1.0D-13, -8.8D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.002432 1 Fe dyz 46 -14.867318 1 Fe dyz
94 -12.009365 1 Fe gxxyz 101 -12.009266 1 Fe gyyyz
103 -12.009266 1 Fe gyzzz 109 -9.590576 1 Fe gxxyz
116 -9.592135 1 Fe gyyyz 118 -9.592135 1 Fe gyzzz
40 -2.280017 1 Fe dyz 52 -0.665671 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.879656D+01
MO Center= -7.7D-01, -1.1D-13, -7.5D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.001215 1 Fe dyy 35 -9.001215 1 Fe dzz
45 -7.433660 1 Fe dyy 47 7.433660 1 Fe dzz
93 -6.004673 1 Fe gxxyy 95 6.004673 1 Fe gxxzz
100 -6.004634 1 Fe gyyyy 104 6.004634 1 Fe gzzzz
108 -4.795291 1 Fe gxxyy 110 4.795291 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.888535D+01
MO Center= -7.6D-01, -6.5D-14, -1.4D-13, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 17.480927 1 Fe dxz 44 -14.261774 1 Fe dxz
92 -11.588425 1 Fe gxxxz 97 -11.530581 1 Fe gxyyz
99 -11.530573 1 Fe gxzzz 112 -9.367402 1 Fe gxyyz
114 -9.367405 1 Fe gxzzz 107 -9.272101 1 Fe gxxxz
31 5.127667 1 Fe dxy 43 -4.183395 1 Fe dxy
Vector 151 Occ=0.000000D+00 E= 1.888535D+01
MO Center= -7.6D-01, -1.1D-13, -1.1D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 17.480927 1 Fe dxy 43 -14.261774 1 Fe dxy
91 -11.588425 1 Fe gxxxy 96 -11.530573 1 Fe gxyyy
98 -11.530581 1 Fe gxyzz 111 -9.367405 1 Fe gxyyy
113 -9.367402 1 Fe gxyzz 106 -9.272101 1 Fe gxxxy
32 -5.127667 1 Fe dxz 44 4.183395 1 Fe dxz
Vector 152 Occ=0.000000D+00 E= 1.914811D+01
MO Center= -8.0D-01, -4.4D-13, -4.2D-13, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.582673 1 Fe s 5 27.135941 1 Fe s
33 -26.805520 1 Fe dyy 35 -26.805520 1 Fe dzz
30 -24.231108 1 Fe dxx 6 18.057757 1 Fe s
7 12.735320 1 Fe s 45 11.870866 1 Fe dyy
47 11.870866 1 Fe dzz 4 -9.894747 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.937248D+01
MO Center= -6.5D-01, -1.8D-14, -1.0D-14, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 15.173632 1 Fe dxx 42 -10.191432 1 Fe dxx
90 -7.478705 1 Fe gxxxx 105 -6.535558 1 Fe gxxxx
3 -5.872899 1 Fe s 102 5.679490 1 Fe gyyzz
18 -5.478591 1 Fe px 108 -4.624047 1 Fe gxxyy
110 -4.624047 1 Fe gxxzz 117 4.575912 1 Fe gyyzz
Vector 154 Occ=0.000000D+00 E= 6.129183D+01
MO Center= -7.8D-01, 2.7D-15, -7.5D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.197605 1 Fe s 30 -44.283633 1 Fe dxx
33 -44.061856 1 Fe dyy 35 -44.061856 1 Fe dzz
5 36.246395 1 Fe s 2 29.185906 1 Fe s
4 -24.365110 1 Fe s 6 20.283321 1 Fe s
7 16.332748 1 Fe s 51 12.097737 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946119D+02
MO Center= 1.3D+00, -6.8D-17, -6.2D-17, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950149 2 S s 122 -1.740662 2 S s
120 -1.553756 2 S s 124 1.181545 2 S s
125 1.067386 2 S s 123 0.844420 2 S s
132 -0.740208 2 S s 7 0.612504 1 Fe s
145 -0.600570 2 S dxx 148 -0.599985 2 S dyy
Line search:
step= 1.00 grad=-1.1D-02 hess= 9.8D-03 energy= -1661.271860 mode=downhill
new step= 0.58 predicted energy= -1661.273563
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Fe 26.0000 -0.73919657 0.00000000 0.00000000
2 S 16.0000 1.29727752 0.00000000 0.00000000
Atomic Mass
-----------
Fe 55.934900
S 31.972070
Effective nuclear repulsion energy (a.u.) 108.0974888826
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.9051315791 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Fe aug-cc-pVTZ 25 119 8s7p5d3f2g
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
3.66D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1661.2725441611 5.76D-02 1.40D-02 1018.2
2 -1661.2732127333 6.95D-03 2.02D-03 1057.8
3 -1661.2732374602 2.17D-03 7.91D-04 1114.0
4 -1661.2732394690 6.38D-04 2.22D-04 1161.9
5 -1661.2732396626 1.94D-04 6.90D-05 1201.8
Total DFT energy = -1661.273239662587
One electron energy = -2500.725540885730
Coulomb energy = 812.107525733103
Exchange-Corr. energy = -80.752713392524
Nuclear repulsion energy = 108.097488882563
Numeric. integr. density = 40.999999992627
Total iterative time = 191.2s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566798D+02
MO Center= -7.4D-01, 3.4D-18, 2.5D-18, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987075 1 Fe s 2 -0.166797 1 Fe s
3 0.030502 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926964D+01
MO Center= 1.3D+00, 1.6D-16, 1.8D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654065 2 S s 120 0.411090 2 S s
Vector 3 Occ=1.000000D+00 E=-3.046583D+01
MO Center= -7.4D-01, 1.3D-14, 8.8D-15, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.975705 1 Fe s 1 0.178052 1 Fe s
5 0.064064 1 Fe s 4 -0.051964 1 Fe s
3 0.032798 1 Fe s 7 0.028568 1 Fe s
6 0.026262 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.629333D+01
MO Center= -7.4D-01, -1.8D-14, 3.1D-16, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998479 1 Fe py 11 -0.059039 1 Fe pz
16 -0.058404 1 Fe py 19 0.049163 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.629333D+01
MO Center= -7.4D-01, -2.2D-15, -2.3D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998479 1 Fe pz 10 0.059039 1 Fe py
17 -0.058404 1 Fe pz 20 0.049163 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.627146D+01
MO Center= -7.4D-01, -1.4D-16, 2.4D-17, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000093 1 Fe px 15 -0.053968 1 Fe px
18 0.043808 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.249857D+00
MO Center= 1.3D+00, 1.6D-14, 3.8D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.586683 2 S s 122 0.524667 2 S s
121 -0.321498 2 S s 120 -0.119662 2 S s
124 0.029709 2 S s 125 0.026240 2 S s
Vector 8 Occ=1.000000D+00 E=-6.187834D+00
MO Center= 1.3D+00, -6.1D-15, -8.4D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.593752 2 S pz 130 0.387274 2 S py
128 0.316221 2 S pz 127 0.206255 2 S py
138 0.047586 2 S pz 137 0.031038 2 S py
Vector 9 Occ=1.000000D+00 E=-6.187834D+00
MO Center= 1.3D+00, 1.4D-14, -5.4D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.593752 2 S py 131 -0.387274 2 S pz
127 0.316221 2 S py 128 -0.206255 2 S pz
137 0.047586 2 S py 138 -0.031038 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.179395D+00
MO Center= 1.3D+00, 5.5D-15, 4.3D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708916 2 S px 126 0.377408 2 S px
136 0.057553 2 S px
Vector 11 Occ=1.000000D+00 E=-3.894729D+00
MO Center= -7.4D-01, 3.4D-14, 1.3D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.848105 1 Fe s 4 -0.243411 1 Fe s
6 -0.085406 1 Fe s 33 0.067293 1 Fe dyy
35 0.067293 1 Fe dzz 5 0.058712 1 Fe s
30 0.050384 1 Fe dxx 18 0.046396 1 Fe px
15 -0.044854 1 Fe px 2 -0.043255 1 Fe s
Vector 12 Occ=1.000000D+00 E=-2.671422D+00
MO Center= -7.4D-01, 1.0D-13, 6.3D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.999805 1 Fe py 19 0.176631 1 Fe py
16 -0.167095 1 Fe py 14 -0.127631 1 Fe pz
Vector 13 Occ=1.000000D+00 E=-2.671422D+00
MO Center= -7.4D-01, 2.0D-14, -2.4D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.999805 1 Fe pz 20 0.176631 1 Fe pz
17 -0.167095 1 Fe pz 13 0.127631 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.629819D+00
MO Center= -7.4D-01, 1.6D-14, 4.7D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.006335 1 Fe px 18 0.250802 1 Fe px
15 -0.234809 1 Fe px 21 -0.030622 1 Fe px
Vector 15 Occ=1.000000D+00 E=-9.487197D-01
MO Center= 1.1D+00, -1.2D-12, -1.2D-12, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.704199 2 S s 123 -0.360176 2 S s
125 0.263503 2 S s 122 -0.216746 2 S s
30 0.164224 1 Fe dxx 18 0.139606 1 Fe px
121 0.100932 2 S s 15 -0.094359 1 Fe px
3 -0.064359 1 Fe s 12 -0.063487 1 Fe px
Vector 16 Occ=1.000000D+00 E=-6.813415D-01
MO Center= -7.4D-01, 8.8D-14, -3.2D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.681039 1 Fe dyz 52 0.073893 1 Fe dyz
40 -0.032920 1 Fe dyz 46 0.029303 1 Fe dyz
Vector 17 Occ=1.000000D+00 E=-6.813397D-01
MO Center= -7.4D-01, 1.0D-13, -7.5D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.840519 1 Fe dyy 35 -0.840519 1 Fe dzz
51 0.036947 1 Fe dyy 53 -0.036947 1 Fe dzz
Vector 18 Occ=1.000000D+00 E=-6.653433D-01
MO Center= -3.5D-01, -6.6D-13, -1.1D-12, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.887270 1 Fe dxx 33 -0.428305 1 Fe dyy
35 -0.428305 1 Fe dzz 18 0.220700 1 Fe px
139 -0.194101 2 S px 15 -0.182136 1 Fe px
124 -0.149100 2 S s 125 -0.122660 2 S s
136 -0.110093 2 S px 132 -0.106046 2 S s
Vector 19 Occ=1.000000D+00 E=-6.551229D-01
MO Center= -5.7D-01, 4.4D-13, -8.1D-14, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.574847 1 Fe dxy 32 -0.286358 1 Fe dxz
140 0.160378 2 S py 49 0.086507 1 Fe dxy
137 0.078166 2 S py 130 -0.056079 2 S py
152 -0.048675 2 S dxy 43 0.039847 1 Fe dxy
143 0.034346 2 S py 19 0.031908 1 Fe py
Vector 20 Occ=1.000000D+00 E=-6.551229D-01
MO Center= -5.7D-01, -2.6D-15, 1.5D-12, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.574847 1 Fe dxz 31 0.286358 1 Fe dxy
141 0.160378 2 S pz 50 0.086507 1 Fe dxz
138 0.078166 2 S pz 131 -0.056079 2 S pz
153 -0.048675 2 S dxz 44 0.039847 1 Fe dxz
144 0.034346 2 S pz 20 0.031908 1 Fe pz
Vector 21 Occ=1.000000D+00 E=-5.309073D-01
MO Center= 5.8D-01, -3.8D-12, -4.0D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.472751 2 S px 30 0.304704 1 Fe dxx
15 -0.250217 1 Fe px 136 0.214306 2 S px
33 -0.199147 1 Fe dyy 35 -0.199147 1 Fe dzz
4 -0.187985 1 Fe s 125 0.179830 2 S s
5 -0.167617 1 Fe s 18 0.167882 1 Fe px
Vector 22 Occ=1.000000D+00 E=-5.170982D-01
MO Center= 1.0D+00, 2.0D-11, 3.4D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.518831 2 S pz 32 0.479880 1 Fe dxz
140 -0.294918 2 S py 31 0.272777 1 Fe dxy
138 -0.238307 2 S pz 144 -0.228324 2 S pz
131 0.166730 2 S pz 137 -0.135460 2 S py
143 -0.129786 2 S py 130 0.094774 2 S py
Vector 23 Occ=1.000000D+00 E=-5.170982D-01
MO Center= 1.0D+00, 8.7D-12, -5.6D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.518831 2 S py 31 0.479880 1 Fe dxy
141 0.294918 2 S pz 32 -0.272777 1 Fe dxz
137 -0.238307 2 S py 143 -0.228324 2 S py
130 0.166730 2 S py 138 0.135460 2 S pz
144 0.129786 2 S pz 131 -0.094774 2 S pz
Vector 24 Occ=0.000000D+00 E=-3.295686D-01
MO Center= -1.1D+00, 1.5D-13, 1.2D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.399647 1 Fe px 139 -0.304663 2 S px
7 -0.299546 1 Fe s 4 -0.276864 1 Fe s
5 -0.233265 1 Fe s 30 -0.223602 1 Fe dxx
142 -0.173845 2 S px 6 0.167810 1 Fe s
132 0.138236 2 S s 136 -0.132581 2 S px
Vector 25 Occ=0.000000D+00 E=-2.139923D-01
MO Center= -7.8D-01, -2.8D-11, -1.5D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.028609 1 Fe py 25 0.407917 1 Fe py
17 0.317751 1 Fe pz 19 -0.282750 1 Fe py
143 -0.202026 2 S py 140 -0.199023 2 S py
26 0.126011 1 Fe pz 152 -0.123685 2 S dxy
20 -0.087345 1 Fe pz 137 -0.084816 2 S py
Vector 26 Occ=0.000000D+00 E=-2.139923D-01
MO Center= -7.8D-01, -5.2D-12, -2.0D-11, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.028609 1 Fe pz 26 0.407917 1 Fe pz
16 -0.317751 1 Fe py 20 -0.282750 1 Fe pz
144 -0.202026 2 S pz 141 -0.199023 2 S pz
25 -0.126011 1 Fe py 153 -0.123685 2 S dxz
19 0.087345 1 Fe py 138 -0.084816 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.322745D-01
MO Center= 3.8D-01, -1.3D-10, -1.3D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.649722 1 Fe px 7 0.571132 1 Fe s
8 0.327028 1 Fe s 15 0.328171 1 Fe px
125 -0.291576 2 S s 124 -0.289843 2 S s
27 0.195332 1 Fe px 48 -0.170047 1 Fe dxx
5 -0.145738 1 Fe s 18 -0.145266 1 Fe px
Vector 28 Occ=0.000000D+00 E=-1.032556D-01
MO Center= -2.6D+00, -3.2D-09, -3.4D-09, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.274381 2 S s 7 -1.091367 1 Fe s
8 0.958670 1 Fe s 24 -0.766103 1 Fe px
4 -0.417796 1 Fe s 133 -0.407836 2 S px
5 -0.396399 1 Fe s 15 -0.329871 1 Fe px
27 -0.302110 1 Fe px 142 -0.276954 2 S px
Vector 29 Occ=0.000000D+00 E=-8.129257D-02
MO Center= -6.5D-01, -1.7D-09, -1.8D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.373555 1 Fe dyz 52 0.462044 1 Fe dyz
34 -0.207533 1 Fe dyz 155 0.197446 2 S dyz
40 0.059337 1 Fe dyz 149 0.047337 2 S dyz
84 0.036343 1 Fe fxyz
Vector 30 Occ=0.000000D+00 E=-8.129247D-02
MO Center= -6.5D-01, -1.5D-09, -1.6D-09, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.686778 1 Fe dyy 59 -0.686778 1 Fe dzz
51 0.231022 1 Fe dyy 53 -0.231022 1 Fe dzz
33 -0.103767 1 Fe dyy 35 0.103767 1 Fe dzz
154 0.098723 2 S dyy 156 -0.098723 2 S dzz
39 0.029669 1 Fe dyy 41 -0.029669 1 Fe dzz
Vector 31 Occ=0.000000D+00 E=-8.032896D-02
MO Center= 4.6D-02, 4.8D-09, 3.8D-09, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.761219 1 Fe py 16 -0.656706 1 Fe py
29 0.472594 1 Fe pz 17 -0.407709 1 Fe pz
134 0.348686 2 S py 19 0.277176 1 Fe py
135 0.216478 2 S pz 20 0.172082 1 Fe pz
25 -0.160952 1 Fe py 152 0.117619 2 S dxy
Vector 32 Occ=0.000000D+00 E=-8.032896D-02
MO Center= 4.6D-02, 1.0D-09, 2.4D-09, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.761219 1 Fe pz 17 -0.656706 1 Fe pz
28 -0.472594 1 Fe py 16 0.407709 1 Fe py
135 0.348686 2 S pz 20 0.277176 1 Fe pz
134 -0.216478 2 S py 19 -0.172082 1 Fe py
26 -0.160952 1 Fe pz 153 0.117619 2 S dxz
Vector 33 Occ=0.000000D+00 E=-6.575128D-02
MO Center= 1.5D+00, 1.8D-09, 1.9D-09, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.420543 2 S s 7 4.358496 1 Fe s
24 1.908889 1 Fe px 133 1.336019 2 S px
57 -1.035340 1 Fe dyy 59 -1.035340 1 Fe dzz
8 0.931844 1 Fe s 54 0.788708 1 Fe dxx
27 0.613056 1 Fe px 4 0.367756 1 Fe s
Vector 34 Occ=0.000000D+00 E=-5.761982D-02
MO Center= -1.5D+00, -1.7D-11, 1.1D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.402881 1 Fe dxy 56 -1.311337 1 Fe dxz
25 0.278973 1 Fe py 26 -0.260769 1 Fe pz
143 -0.255310 2 S py 144 0.238650 2 S pz
49 0.223769 1 Fe dxy 50 -0.209167 1 Fe dxz
16 0.175734 1 Fe py 17 -0.164267 1 Fe pz
Vector 35 Occ=0.000000D+00 E=-5.761982D-02
MO Center= -1.5D+00, -3.1D-09, -3.3D-09, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.402881 1 Fe dxz 55 1.311337 1 Fe dxy
26 0.278973 1 Fe pz 25 0.260769 1 Fe py
144 -0.255310 2 S pz 143 -0.238650 2 S py
50 0.223769 1 Fe dxz 49 0.209167 1 Fe dxy
17 0.175734 1 Fe pz 16 0.164267 1 Fe py
Vector 36 Occ=0.000000D+00 E=-4.352689D-02
MO Center= -1.9D+00, 4.3D-09, 4.5D-09, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.987315 1 Fe s 132 -4.117562 2 S s
8 2.961448 1 Fe s 133 2.168223 2 S px
24 2.112236 1 Fe px 54 -1.574768 1 Fe dxx
57 -1.523382 1 Fe dyy 59 -1.523382 1 Fe dzz
15 1.158945 1 Fe px 27 -1.002009 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.797446D-02
MO Center= 1.2D-01, -3.0D-09, -3.2D-09, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.851144 1 Fe s 132 -6.968119 2 S s
24 4.427416 1 Fe px 8 -2.984788 1 Fe s
133 2.343789 2 S px 54 1.866239 1 Fe dxx
27 -1.074837 1 Fe px 4 0.589821 1 Fe s
15 -0.564238 1 Fe px 5 -0.394316 1 Fe s
Vector 38 Occ=0.000000D+00 E=-1.872363D-02
MO Center= 6.0D-01, -3.1D-10, 4.1D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.301387 2 S pz 134 -1.831752 2 S py
56 -1.618864 1 Fe dxz 55 1.288508 1 Fe dxy
29 -0.935538 1 Fe pz 28 0.744626 1 Fe py
26 -0.561600 1 Fe pz 25 0.446996 1 Fe py
50 -0.370300 1 Fe dxz 144 -0.368454 2 S pz
Vector 39 Occ=0.000000D+00 E=-1.872363D-02
MO Center= 6.0D-01, 2.8D-09, 2.2D-09, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.301387 2 S py 135 1.831752 2 S pz
55 -1.618864 1 Fe dxy 56 -1.288508 1 Fe dxz
28 -0.935538 1 Fe py 29 -0.744626 1 Fe pz
25 -0.561600 1 Fe py 26 -0.446996 1 Fe pz
49 -0.370300 1 Fe dxy 143 -0.368454 2 S py
Vector 40 Occ=0.000000D+00 E=-9.818260D-03
MO Center= -3.8D-01, -3.2D-09, -3.4D-09, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.038259 1 Fe s 133 -2.518146 2 S px
7 -2.401002 1 Fe s 132 1.765718 2 S s
57 -1.262376 1 Fe dyy 59 -1.262376 1 Fe dzz
125 -1.154940 2 S s 15 -0.928719 1 Fe px
24 0.837792 1 Fe px 51 -0.431397 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 2.321472D-02
MO Center= -7.2D-02, 6.3D-10, 7.8D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -3.523518 1 Fe pz 17 3.400596 1 Fe pz
135 2.128592 2 S pz 56 -1.527997 1 Fe dxz
20 -1.212642 1 Fe pz 29 0.899475 1 Fe pz
14 0.540615 1 Fe pz 87 -0.435465 1 Fe fyyz
89 -0.435465 1 Fe fzzz 82 -0.378280 1 Fe fxxz
Vector 42 Occ=0.000000D+00 E= 2.321472D-02
MO Center= -7.2D-02, 6.3D-09, -4.7D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -3.523518 1 Fe py 16 3.400596 1 Fe py
134 2.128592 2 S py 55 -1.527997 1 Fe dxy
19 -1.212642 1 Fe py 28 0.899475 1 Fe py
13 0.540615 1 Fe py 86 -0.435465 1 Fe fyyy
88 -0.435465 1 Fe fyzz 81 -0.378280 1 Fe fxxy
Vector 43 Occ=0.000000D+00 E= 2.516943D-02
MO Center= -5.2D-01, -5.4D-09, -5.7D-09, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.356339 2 S s 7 -19.858341 1 Fe s
24 -9.961188 1 Fe px 15 -3.666892 1 Fe px
54 -3.055988 1 Fe dxx 133 -2.988210 2 S px
57 2.225953 1 Fe dyy 59 2.225953 1 Fe dzz
18 2.092509 1 Fe px 142 -2.091219 2 S px
Vector 44 Occ=0.000000D+00 E= 6.560219D-02
MO Center= -4.5D-01, -9.8D-12, -1.0D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.009901 1 Fe dyz 58 -1.657402 1 Fe dyz
34 -0.630342 1 Fe dyz 155 0.452033 2 S dyz
40 -0.201198 1 Fe dyz 84 0.149606 1 Fe fxyz
109 0.146039 1 Fe gxxyz 116 0.135832 1 Fe gyyyz
118 0.135832 1 Fe gyzzz 149 0.111146 2 S dyz
Vector 45 Occ=0.000000D+00 E= 6.560245D-02
MO Center= -4.5D-01, -8.4D-12, -8.8D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.004950 1 Fe dyy 53 -1.004950 1 Fe dzz
57 -0.828701 1 Fe dyy 59 0.828701 1 Fe dzz
33 -0.315170 1 Fe dyy 35 0.315170 1 Fe dzz
154 0.226017 2 S dyy 156 -0.226017 2 S dzz
39 -0.100598 1 Fe dyy 41 0.100598 1 Fe dzz
Vector 46 Occ=0.000000D+00 E= 6.882897D-02
MO Center= 3.6D-01, -8.7D-12, -9.4D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.637523 1 Fe s 132 -13.040190 2 S s
24 6.139819 1 Fe px 133 5.350381 2 S px
57 -4.645407 1 Fe dyy 59 -4.645407 1 Fe dzz
8 3.717247 1 Fe s 54 -3.280439 1 Fe dxx
5 -2.609737 1 Fe s 48 -2.326499 1 Fe dxx
Vector 47 Occ=0.000000D+00 E= 8.245817D-02
MO Center= -9.3D-01, 1.7D-11, -1.9D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.141721 1 Fe dxz 55 1.978895 1 Fe dxy
135 1.932224 2 S pz 134 -1.785324 2 S py
50 1.727519 1 Fe dxz 49 -1.596183 1 Fe dxy
144 -0.860558 2 S pz 143 0.795133 2 S py
26 -0.683816 1 Fe pz 25 0.631828 1 Fe py
Vector 48 Occ=0.000000D+00 E= 8.245817D-02
MO Center= -9.3D-01, -2.8D-10, -2.6D-10, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.141721 1 Fe dxy 56 1.978895 1 Fe dxz
134 -1.932224 2 S py 135 -1.785324 2 S pz
49 -1.727519 1 Fe dxy 50 -1.596183 1 Fe dxz
143 0.860558 2 S py 144 0.795133 2 S pz
25 0.683816 1 Fe py 26 0.631828 1 Fe pz
Vector 49 Occ=0.000000D+00 E= 9.479210D-02
MO Center= -5.3D-01, 2.8D-10, 3.0D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 29.566337 2 S s 7 -24.045740 1 Fe s
24 -15.409790 1 Fe px 133 -7.986887 2 S px
15 4.848174 1 Fe px 54 -4.109594 1 Fe dxx
8 3.287585 1 Fe s 125 -2.585830 2 S s
4 -2.327988 1 Fe s 18 -2.296720 1 Fe px
Vector 50 Occ=0.000000D+00 E= 1.515654D-01
MO Center= 1.5D-01, -9.3D-11, -9.8D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.666130 1 Fe s 132 -20.327371 2 S s
24 10.585026 1 Fe px 15 7.849326 1 Fe px
18 -5.489388 1 Fe px 125 -4.916638 2 S s
142 4.742680 2 S px 57 -3.625372 1 Fe dyy
59 -3.625372 1 Fe dzz 133 2.426998 2 S px
Vector 51 Occ=0.000000D+00 E= 1.855368D-01
MO Center= 7.4D-01, 3.0D-11, 3.1D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.406922 2 S dyz 52 -1.035266 1 Fe dyz
84 0.652002 1 Fe fxyz 58 0.384357 1 Fe dyz
149 0.304627 2 S dyz 34 0.253740 1 Fe dyz
40 0.073262 1 Fe dyz 116 -0.058117 1 Fe gyyyz
118 -0.058117 1 Fe gyzzz 74 -0.041808 1 Fe fxyz
Vector 52 Occ=0.000000D+00 E= 1.855368D-01
MO Center= 7.4D-01, 2.7D-11, 2.8D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.703461 2 S dyy 156 -0.703461 2 S dzz
51 -0.517634 1 Fe dyy 53 0.517634 1 Fe dzz
83 0.326001 1 Fe fxyy 85 -0.326001 1 Fe fxzz
57 0.192179 1 Fe dyy 59 -0.192179 1 Fe dzz
148 0.152314 2 S dyy 150 -0.152314 2 S dzz
Vector 53 Occ=0.000000D+00 E= 1.870883D-01
MO Center= 1.4D+00, -4.3D-11, -5.4D-11, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.566425 2 S pz 135 2.534755 2 S pz
143 -1.599522 2 S py 134 1.579783 2 S py
141 0.726260 2 S pz 17 0.479023 1 Fe pz
29 -0.462323 1 Fe pz 56 -0.451349 1 Fe dxz
140 0.452641 2 S py 20 -0.427618 1 Fe pz
Vector 54 Occ=0.000000D+00 E= 1.870883D-01
MO Center= 1.4D+00, -2.8D-11, -2.0D-11, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.566425 2 S py 134 2.534755 2 S py
144 1.599522 2 S pz 135 -1.579783 2 S pz
140 0.726260 2 S py 16 0.479023 1 Fe py
28 -0.462323 1 Fe py 55 -0.451349 1 Fe dxy
141 -0.452641 2 S pz 19 -0.427618 1 Fe py
Vector 55 Occ=0.000000D+00 E= 2.290910D-01
MO Center= 1.3D-01, -3.8D-11, -4.0D-11, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.272492 2 S s 15 -10.631597 1 Fe px
7 -10.389660 1 Fe s 18 6.302902 1 Fe px
24 -5.170070 1 Fe px 133 -4.439116 2 S px
48 -3.311913 1 Fe dxx 4 -1.702397 1 Fe s
12 -1.314671 1 Fe px 8 1.254305 1 Fe s
Vector 56 Occ=0.000000D+00 E= 2.962172D-01
MO Center= 1.1D+00, -3.2D-11, -3.4D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.708393 2 S s 7 -5.861061 1 Fe s
15 -5.547965 1 Fe px 24 -5.468659 1 Fe px
142 -3.893912 2 S px 54 -2.886544 1 Fe dxx
18 2.795863 1 Fe px 125 -2.151881 2 S s
48 -1.506276 1 Fe dxx 51 -1.502282 1 Fe dyy
Vector 57 Occ=0.000000D+00 E= 3.297081D-01
MO Center= 6.5D-01, 7.5D-12, 3.5D-11, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.950808 1 Fe pz 144 -2.406442 2 S pz
135 2.310718 2 S pz 50 2.004385 1 Fe dxz
20 -1.594771 1 Fe pz 56 -1.384084 1 Fe dxz
153 1.243735 2 S dxz 26 -0.976285 1 Fe pz
82 -0.780429 1 Fe fxxz 16 0.664779 1 Fe py
Vector 58 Occ=0.000000D+00 E= 3.297081D-01
MO Center= 6.5D-01, 2.1D-11, -5.3D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.950808 1 Fe py 143 -2.406442 2 S py
134 2.310718 2 S py 49 2.004385 1 Fe dxy
19 -1.594771 1 Fe py 55 -1.384084 1 Fe dxy
152 1.243735 2 S dxy 25 -0.976285 1 Fe py
81 -0.780429 1 Fe fxxy 17 -0.664779 1 Fe pz
Vector 59 Occ=0.000000D+00 E= 3.609872D-01
MO Center= -9.6D-01, -1.6D-10, -1.6D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.106057 1 Fe s 48 -6.771707 1 Fe dxx
51 -6.098747 1 Fe dyy 53 -6.098747 1 Fe dzz
57 -5.269871 1 Fe dyy 59 -5.269871 1 Fe dzz
54 -5.151770 1 Fe dxx 8 3.732595 1 Fe s
125 3.539194 2 S s 132 -2.659717 2 S s
Vector 60 Occ=0.000000D+00 E= 3.782431D-01
MO Center= -6.7D-01, 1.6D-11, 2.6D-10, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.550714 1 Fe pz 20 -3.200455 1 Fe pz
82 -2.565683 1 Fe fxxz 26 -2.516837 1 Fe pz
87 -2.519945 1 Fe fyyz 89 -2.519947 1 Fe fzzz
14 1.832098 1 Fe pz 135 0.991549 2 S pz
77 -0.637890 1 Fe fyyz 79 -0.637890 1 Fe fzzz
Vector 61 Occ=0.000000D+00 E= 3.782431D-01
MO Center= -6.7D-01, 2.3D-10, -7.8D-12, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.550714 1 Fe py 19 -3.200455 1 Fe py
81 -2.565683 1 Fe fxxy 25 -2.516837 1 Fe py
86 -2.519947 1 Fe fyyy 88 -2.519945 1 Fe fyzz
13 1.832098 1 Fe py 134 0.991549 2 S py
76 -0.637890 1 Fe fyyy 78 -0.637890 1 Fe fyzz
Vector 62 Occ=0.000000D+00 E= 4.725000D-01
MO Center= 9.5D-01, -4.2D-11, -4.4D-11, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.402788 1 Fe px 132 17.142748 2 S s
125 -14.768639 2 S s 7 -13.203042 1 Fe s
18 -12.826742 1 Fe px 24 -8.421322 1 Fe px
133 -5.780531 2 S px 142 4.111535 2 S px
124 3.566900 2 S s 5 2.777490 1 Fe s
Vector 63 Occ=0.000000D+00 E= 5.624204D-01
MO Center= -1.5D-01, 9.8D-12, 1.0D-11, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.692678 1 Fe s 132 -11.073515 2 S s
24 6.531643 1 Fe px 51 -2.468642 1 Fe dyy
53 -2.468642 1 Fe dzz 80 2.375061 1 Fe fxxx
125 -2.317881 2 S s 57 -2.169909 1 Fe dyy
59 -2.169909 1 Fe dzz 4 2.100045 1 Fe s
Vector 64 Occ=0.000000D+00 E= 5.818131D-01
MO Center= -7.4D-01, 6.5D-13, 1.1D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.426044 1 Fe fyyz 89 -0.808685 1 Fe fzzz
77 -0.108183 1 Fe fyyz 67 0.053838 1 Fe fyyz
79 0.036060 1 Fe fzzz 112 -0.026014 1 Fe gxyyz
Vector 65 Occ=0.000000D+00 E= 5.818131D-01
MO Center= -7.4D-01, 6.5D-13, 1.1D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.426044 1 Fe fyzz 86 -0.808685 1 Fe fyyy
78 -0.108183 1 Fe fyzz 68 0.053838 1 Fe fyzz
76 0.036060 1 Fe fyyy 113 -0.026014 1 Fe gxyzz
Vector 66 Occ=0.000000D+00 E= 6.223275D-01
MO Center= -6.0D-01, 2.6D-13, 8.5D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.010091 1 Fe fxyz 155 -0.602817 2 S dyz
52 0.201254 1 Fe dyz 74 -0.182481 1 Fe fxyz
149 -0.157084 2 S dyz 64 0.087020 1 Fe fxyz
40 -0.070864 1 Fe dyz 34 -0.053794 1 Fe dyz
58 -0.036475 1 Fe dyz 109 -0.029364 1 Fe gxxyz
Vector 67 Occ=0.000000D+00 E= 6.223275D-01
MO Center= -6.0D-01, 2.5D-13, 8.3D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.005046 1 Fe fxyy 85 -2.005046 1 Fe fxzz
154 -0.301408 2 S dyy 156 0.301408 2 S dzz
51 0.100621 1 Fe dyy 53 -0.100621 1 Fe dzz
73 -0.091240 1 Fe fxyy 75 0.091240 1 Fe fxzz
148 -0.078542 2 S dyy 150 0.078542 2 S dzz
Vector 68 Occ=0.000000D+00 E= 6.688883D-01
MO Center= -7.3D-01, -8.9D-13, -1.7D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.232324 1 Fe dyz 34 3.217753 1 Fe dyz
52 -2.104764 1 Fe dyz 109 -1.483015 1 Fe gxxyz
116 -1.484341 1 Fe gyyyz 118 -1.484341 1 Fe gyzzz
46 0.871063 1 Fe dyz 58 0.719636 1 Fe dyz
101 -0.387487 1 Fe gyyyz 103 -0.387487 1 Fe gyzzz
Vector 69 Occ=0.000000D+00 E= 6.688891D-01
MO Center= -7.3D-01, -7.2D-13, -1.5D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.116162 1 Fe dyy 41 -2.116162 1 Fe dzz
33 1.608876 1 Fe dyy 35 -1.608876 1 Fe dzz
51 -1.052383 1 Fe dyy 53 1.052383 1 Fe dzz
108 -0.741507 1 Fe gxxyy 110 0.741507 1 Fe gxxzz
115 -0.742170 1 Fe gyyyy 119 0.742170 1 Fe gzzzz
Vector 70 Occ=0.000000D+00 E= 6.967321D-01
MO Center= -1.0D+00, -1.4D-12, 3.0D-11, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.093009 1 Fe dxz 32 3.131528 1 Fe dxz
50 -2.562195 1 Fe dxz 17 -1.902440 1 Fe pz
20 1.476670 1 Fe pz 112 -1.442296 1 Fe gxyyz
114 -1.442296 1 Fe gxzzz 107 -1.415436 1 Fe gxxxz
56 1.156425 1 Fe dxz 135 -1.107451 2 S pz
Vector 71 Occ=0.000000D+00 E= 6.967321D-01
MO Center= -1.0D+00, 3.4D-11, 2.8D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.093009 1 Fe dxy 31 3.131528 1 Fe dxy
49 -2.562195 1 Fe dxy 16 -1.902440 1 Fe py
19 1.476670 1 Fe py 111 -1.442296 1 Fe gxyyy
113 -1.442296 1 Fe gxyzz 106 -1.415436 1 Fe gxxxy
55 1.156425 1 Fe dxy 134 -1.107451 2 S py
Vector 72 Occ=0.000000D+00 E= 7.898575D-01
MO Center= -9.3D-01, -1.1D-11, -1.1D-11, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.435761 1 Fe px 132 -8.640781 2 S s
7 7.406621 1 Fe s 18 -6.932953 1 Fe px
24 3.668344 1 Fe px 48 3.131882 1 Fe dxx
83 -2.459007 1 Fe fxyy 85 -2.459007 1 Fe fxzz
133 2.308898 2 S px 125 -1.615759 2 S s
Vector 73 Occ=0.000000D+00 E= 8.680288D-01
MO Center= -8.5D-02, 9.3D-13, 1.9D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.628199 1 Fe fxxz 17 1.867612 1 Fe pz
38 1.644810 1 Fe dxz 153 1.475251 2 S dxz
32 1.283388 1 Fe dxz 81 1.111477 1 Fe fxxy
20 -1.011947 1 Fe pz 144 -0.866914 2 S pz
87 -0.814727 1 Fe fyyz 89 -0.814726 1 Fe fzzz
Vector 74 Occ=0.000000D+00 E= 8.680288D-01
MO Center= -8.5D-02, 1.3D-12, -3.3D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.628199 1 Fe fxxy 16 1.867612 1 Fe py
37 1.644810 1 Fe dxy 152 1.475251 2 S dxy
31 1.283388 1 Fe dxy 82 -1.111477 1 Fe fxxz
19 -1.011947 1 Fe py 143 -0.866914 2 S py
86 -0.814726 1 Fe fyyy 88 -0.814727 1 Fe fyzz
Vector 75 Occ=0.000000D+00 E= 9.116270D-01
MO Center= -7.7D-01, -5.0D-12, -4.4D-12, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.900983 1 Fe s 5 10.899823 1 Fe s
36 -9.213744 1 Fe dxx 39 -9.005486 1 Fe dyy
41 -9.005486 1 Fe dzz 48 -8.912358 1 Fe dxx
51 -8.215312 1 Fe dyy 53 -8.215312 1 Fe dzz
30 -7.808068 1 Fe dxx 33 -7.655944 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.195020D+00
MO Center= -2.5D-03, -5.5D-13, -6.4D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.073994 1 Fe px 15 -5.947606 1 Fe px
125 -5.408804 2 S s 5 4.131328 1 Fe s
83 -3.969039 1 Fe fxyy 85 -3.969039 1 Fe fxzz
39 -3.427183 1 Fe dyy 41 -3.427183 1 Fe dzz
6 -2.730667 1 Fe s 33 -2.645562 1 Fe dyy
Vector 77 Occ=0.000000D+00 E= 1.255435D+00
MO Center= 7.0D-02, -3.9D-12, -3.6D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.467146 1 Fe px 15 -24.372148 1 Fe px
125 8.045986 2 S s 80 -4.847386 1 Fe fxxx
132 -4.774863 2 S s 83 -3.001346 1 Fe fxyy
85 -3.001346 1 Fe fxzz 7 2.715876 1 Fe s
5 -2.355558 1 Fe s 154 -2.348990 2 S dyy
Vector 78 Occ=0.000000D+00 E= 1.263816D+00
MO Center= -7.4D-01, 1.7D-13, 7.7D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.454880 1 Fe pz 17 -24.930864 1 Fe pz
82 -5.472409 1 Fe fxxz 87 -5.343948 1 Fe fyyz
89 -5.343947 1 Fe fzzz 14 2.407200 1 Fe pz
23 -1.560453 1 Fe pz 26 -1.471919 1 Fe pz
77 -1.184416 1 Fe fyyz 79 -1.184416 1 Fe fzzz
Vector 79 Occ=0.000000D+00 E= 1.263816D+00
MO Center= -7.4D-01, 8.1D-12, 3.0D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.454880 1 Fe py 16 -24.930864 1 Fe py
81 -5.472409 1 Fe fxxy 86 -5.343947 1 Fe fyyy
88 -5.343948 1 Fe fyzz 13 2.407200 1 Fe py
22 -1.560453 1 Fe py 25 -1.471919 1 Fe py
76 -1.184416 1 Fe fyyy 78 -1.184416 1 Fe fyzz
Vector 80 Occ=0.000000D+00 E= 1.436001D+00
MO Center= 7.2D-01, -5.9D-12, -6.1D-12, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 -13.767528 1 Fe px 132 -13.742050 2 S s
7 13.173674 1 Fe s 125 12.517399 2 S s
24 6.614871 1 Fe px 80 5.826337 1 Fe fxxx
15 5.746683 1 Fe px 151 -5.053793 2 S dxx
83 3.540558 1 Fe fxyy 85 3.540558 1 Fe fxzz
Vector 81 Occ=0.000000D+00 E= 1.510087D+00
MO Center= 1.3D+00, 8.4D-13, 2.1D-12, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.042609 2 S pz 138 -1.693184 2 S pz
144 -1.627934 2 S pz 20 1.307229 1 Fe pz
135 1.189692 2 S pz 82 -1.034207 1 Fe fxxz
140 0.804176 2 S py 38 -0.680041 1 Fe dxz
17 -0.672797 1 Fe pz 137 -0.666607 2 S py
Vector 82 Occ=0.000000D+00 E= 1.510087D+00
MO Center= 1.3D+00, 1.0D-12, -2.6D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.042609 2 S py 137 -1.693184 2 S py
143 -1.627934 2 S py 19 1.307229 1 Fe py
134 1.189692 2 S py 81 -1.034207 1 Fe fxxy
141 -0.804176 2 S pz 37 -0.680041 1 Fe dxy
16 -0.672797 1 Fe py 138 0.666607 2 S pz
Vector 83 Occ=0.000000D+00 E= 1.857801D+00
MO Center= 9.7D-01, -3.4D-13, -3.3D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.661336 2 S px 80 3.138223 1 Fe fxxx
30 2.790723 1 Fe dxx 36 2.776508 1 Fe dxx
151 -2.771215 2 S dxx 5 2.457277 1 Fe s
39 -2.305348 1 Fe dyy 41 -2.305348 1 Fe dzz
6 -2.092537 1 Fe s 136 -1.979469 2 S px
Vector 84 Occ=0.000000D+00 E= 1.927114D+00
MO Center= 1.3D+00, -3.7D-14, -7.0D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.910536 2 S dyz 155 -1.245588 2 S dyz
109 -0.397527 1 Fe gxxyz 74 0.346753 1 Fe fxyz
84 0.337007 1 Fe fxyz 52 0.151699 1 Fe dyz
34 0.139718 1 Fe dyz 40 0.093871 1 Fe dyz
116 -0.060636 1 Fe gyyyz 118 -0.060636 1 Fe gyzzz
Vector 85 Occ=0.000000D+00 E= 1.927114D+00
MO Center= 1.3D+00, -4.7D-14, -8.2D-14, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.955268 2 S dyy 150 -0.955268 2 S dzz
154 -0.622794 2 S dyy 156 0.622794 2 S dzz
108 -0.198764 1 Fe gxxyy 110 0.198764 1 Fe gxxzz
73 0.173377 1 Fe fxyy 75 -0.173377 1 Fe fxzz
83 0.168503 1 Fe fxyy 85 -0.168503 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.034899D+00
MO Center= 1.6D-01, -1.0D-12, -8.5D-13, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -10.062736 1 Fe dxx 5 9.651526 1 Fe s
30 -9.251184 1 Fe dxx 39 -7.967915 1 Fe dyy
41 -7.967915 1 Fe dzz 7 7.925574 1 Fe s
33 -7.471316 1 Fe dyy 35 -7.471316 1 Fe dzz
18 -6.401673 1 Fe px 48 -4.821189 1 Fe dxx
Vector 87 Occ=0.000000D+00 E= 2.090900D+00
MO Center= 1.2D+00, 3.8D-13, 8.8D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.768998 2 S dxz 153 -1.761665 2 S dxz
32 -1.290991 1 Fe dxz 38 -1.149400 1 Fe dxz
146 0.776525 2 S dxy 152 -0.773306 2 S dxy
112 0.762952 1 Fe gxyyz 114 0.762952 1 Fe gxzzz
107 0.744463 1 Fe gxxxz 20 -0.682722 1 Fe pz
Vector 88 Occ=0.000000D+00 E= 2.090900D+00
MO Center= 1.2D+00, 4.0D-13, -1.8D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.768998 2 S dxy 152 -1.761665 2 S dxy
31 -1.290991 1 Fe dxy 37 -1.149400 1 Fe dxy
147 -0.776525 2 S dxz 153 0.773306 2 S dxz
111 0.762952 1 Fe gxyyy 113 0.762952 1 Fe gxyzz
106 0.744463 1 Fe gxxxy 19 -0.682722 1 Fe py
Vector 89 Occ=0.000000D+00 E= 2.202207D+00
MO Center= 5.6D-02, -3.9D-13, -3.4D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.846999 1 Fe s 18 11.482339 1 Fe px
5 10.274493 1 Fe s 15 -8.650057 1 Fe px
39 -7.977079 1 Fe dyy 41 -7.977079 1 Fe dzz
36 -7.256616 1 Fe dxx 33 -7.017361 1 Fe dyy
35 -7.017361 1 Fe dzz 30 -6.753119 1 Fe dxx
Vector 90 Occ=0.000000D+00 E= 2.233702D+00
MO Center= -7.9D-01, 3.2D-13, 9.7D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.069822 1 Fe dyz 40 3.752950 1 Fe dyz
116 -3.652986 1 Fe gyyyz 118 -3.652986 1 Fe gyzzz
109 -3.524861 1 Fe gxxyz 52 -1.146610 1 Fe dyz
46 0.815310 1 Fe dyz 94 -0.660513 1 Fe gxxyz
101 -0.643505 1 Fe gyyyz 103 -0.643505 1 Fe gyzzz
Vector 91 Occ=0.000000D+00 E= 2.233703D+00
MO Center= -7.9D-01, 3.2D-13, 9.7D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.534910 1 Fe dyy 35 -2.534910 1 Fe dzz
39 1.876475 1 Fe dyy 41 -1.876475 1 Fe dzz
115 -1.826492 1 Fe gyyyy 119 1.826492 1 Fe gzzzz
108 -1.762430 1 Fe gxxyy 110 1.762430 1 Fe gxxzz
51 -0.573305 1 Fe dyy 53 0.573305 1 Fe dzz
Vector 92 Occ=0.000000D+00 E= 2.285303D+00
MO Center= -7.6D-01, -9.4D-13, 2.4D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.110628 1 Fe dxz 38 3.855076 1 Fe dxz
107 -3.757808 1 Fe gxxxz 112 -3.521633 1 Fe gxyyz
114 -3.521632 1 Fe gxzzz 50 -1.412332 1 Fe dxz
44 0.846311 1 Fe dxz 31 -0.807555 1 Fe dxy
97 -0.655951 1 Fe gxyyz 99 -0.655951 1 Fe gxzzz
Vector 93 Occ=0.000000D+00 E= 2.285303D+00
MO Center= -7.6D-01, 2.6D-12, 4.2D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.110628 1 Fe dxy 37 3.855076 1 Fe dxy
106 -3.757808 1 Fe gxxxy 111 -3.521632 1 Fe gxyyy
113 -3.521633 1 Fe gxyzz 49 -1.412332 1 Fe dxy
43 0.846311 1 Fe dxy 32 0.807555 1 Fe dxz
96 -0.655951 1 Fe gxyyy 98 -0.655951 1 Fe gxyzz
Vector 94 Occ=0.000000D+00 E= 2.327023D+00
MO Center= -7.5D-01, -3.0D-13, -8.5D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.758245 1 Fe fyzz 88 -1.452233 1 Fe fyzz
76 -0.919414 1 Fe fyyy 86 0.484077 1 Fe fyyy
113 -0.158155 1 Fe gxyzz 68 0.151271 1 Fe fyzz
111 0.052721 1 Fe gxyyy 66 -0.050423 1 Fe fyyy
77 -0.049647 1 Fe fyyz 87 0.026139 1 Fe fyyz
Vector 95 Occ=0.000000D+00 E= 2.327023D+00
MO Center= -7.5D-01, -3.0D-13, -8.6D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.758245 1 Fe fyyz 87 -1.452233 1 Fe fyyz
79 -0.919414 1 Fe fzzz 89 0.484077 1 Fe fzzz
112 -0.158155 1 Fe gxyyz 67 0.151271 1 Fe fyyz
114 0.052721 1 Fe gxzzz 69 -0.050423 1 Fe fzzz
78 0.049647 1 Fe fyzz 88 -0.026139 1 Fe fyzz
Vector 96 Occ=0.000000D+00 E= 2.359016D+00
MO Center= -5.0D-01, -1.1D-12, -4.4D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.263447 1 Fe dyy 41 -4.263447 1 Fe dzz
5 4.018418 1 Fe s 33 -3.987355 1 Fe dyy
35 -3.987355 1 Fe dzz 132 3.676768 2 S s
18 3.339821 1 Fe px 30 3.229298 1 Fe dxx
105 -2.966630 1 Fe gxxxx 139 2.763160 2 S px
Vector 97 Occ=0.000000D+00 E= 2.372571D+00
MO Center= -6.7D-01, 7.9D-13, 4.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.250027 1 Fe fxyy 75 -2.250027 1 Fe fxzz
83 -1.251706 1 Fe fxyy 85 1.251706 1 Fe fxzz
33 -0.234904 1 Fe dyy 35 0.234904 1 Fe dzz
108 0.184757 1 Fe gxxyy 110 -0.184757 1 Fe gxxzz
115 0.173124 1 Fe gyyyy 119 -0.173124 1 Fe gzzzz
Vector 98 Occ=0.000000D+00 E= 2.372571D+00
MO Center= -6.7D-01, 7.9D-13, 4.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.500055 1 Fe fxyz 84 -2.503412 1 Fe fxyz
34 -0.469807 1 Fe dyz 109 0.369514 1 Fe gxxyz
116 0.346246 1 Fe gyyyz 118 0.346246 1 Fe gyzzz
40 -0.342662 1 Fe dyz 155 0.297990 2 S dyz
64 0.242728 1 Fe fxyz 149 -0.192714 2 S dyz
Vector 99 Occ=0.000000D+00 E= 2.427971D+00
MO Center= -6.3D-01, 1.8D-13, -3.4D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.269566 1 Fe fxxz 20 1.829965 1 Fe pz
17 -1.787797 1 Fe pz 82 -1.732600 1 Fe fxxz
71 -1.720206 1 Fe fxxy 19 -1.387013 1 Fe py
16 1.355052 1 Fe py 81 1.313216 1 Fe fxxy
107 0.728799 1 Fe gxxxz 77 -0.620453 1 Fe fyyz
Vector 100 Occ=0.000000D+00 E= 2.427971D+00
MO Center= -6.3D-01, 3.6D-13, 2.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.269566 1 Fe fxxy 19 1.829965 1 Fe py
16 -1.787797 1 Fe py 81 -1.732600 1 Fe fxxy
72 1.720206 1 Fe fxxz 20 1.387013 1 Fe pz
17 -1.355052 1 Fe pz 82 -1.313216 1 Fe fxxz
106 0.728799 1 Fe gxxxy 76 -0.620454 1 Fe fyyy
Vector 101 Occ=0.000000D+00 E= 2.495173D+00
MO Center= -7.1D-01, -7.5D-13, -6.3D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.723178 1 Fe px 18 -6.390652 1 Fe px
125 -2.377077 2 S s 73 1.804160 1 Fe fxyy
75 1.804160 1 Fe fxzz 83 -1.675097 1 Fe fxyy
85 -1.675097 1 Fe fxzz 30 -1.443451 1 Fe dxx
48 1.408636 1 Fe dxx 36 -1.356414 1 Fe dxx
Vector 102 Occ=0.000000D+00 E= 2.991266D+00
MO Center= -7.4D-01, -4.0D-14, -1.5D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.110179 1 Fe gyyyz 118 -3.110179 1 Fe gyzzz
101 -0.307476 1 Fe gyyyz 103 0.307476 1 Fe gyzzz
Vector 103 Occ=0.000000D+00 E= 2.991266D+00
MO Center= -7.4D-01, -4.0D-14, -1.6D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.663791 1 Fe gyyzz 115 -0.778283 1 Fe gyyyy
119 -0.778283 1 Fe gzzzz 102 -0.461411 1 Fe gyyzz
100 0.076770 1 Fe gyyyy 104 0.076770 1 Fe gzzzz
4 -0.045312 1 Fe s
Vector 104 Occ=0.000000D+00 E= 3.005947D+00
MO Center= -7.3D-01, -9.7D-15, -1.5D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.567366 1 Fe gxyyz 114 -2.189129 1 Fe gxzzz
97 -0.658182 1 Fe gxyyz 113 0.655016 1 Fe gxyzz
99 0.219393 1 Fe gxzzz 111 -0.218339 1 Fe gxyyy
98 -0.065646 1 Fe gxyzz 77 0.065157 1 Fe fyyz
87 -0.025361 1 Fe fyyz
Vector 105 Occ=0.000000D+00 E= 3.005947D+00
MO Center= -7.3D-01, -1.0D-14, -1.5D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.567366 1 Fe gxyzz 111 -2.189129 1 Fe gxyyy
98 -0.658182 1 Fe gxyzz 112 -0.655016 1 Fe gxyyz
96 0.219393 1 Fe gxyyy 114 0.218339 1 Fe gxzzz
97 0.065646 1 Fe gxyyz 78 0.065157 1 Fe fyzz
88 -0.025361 1 Fe fyzz
Vector 106 Occ=0.000000D+00 E= 3.019854D+00
MO Center= -7.2D-01, 1.4D-14, -8.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.125944 1 Fe gxxyz 116 -1.122245 1 Fe gyyyz
118 -1.122245 1 Fe gyzzz 94 -0.697175 1 Fe gxxyz
155 -0.212120 2 S dyz 84 0.138537 1 Fe fxyz
101 0.129147 1 Fe gyyyz 103 0.129147 1 Fe gyzzz
149 0.129048 2 S dyz 34 -0.076877 1 Fe dyz
Vector 107 Occ=0.000000D+00 E= 3.019855D+00
MO Center= -7.2D-01, 1.2D-14, -8.5D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.562973 1 Fe gxxyy 110 -3.562973 1 Fe gxxzz
115 -0.561122 1 Fe gyyyy 119 0.561122 1 Fe gzzzz
93 -0.348589 1 Fe gxxyy 95 0.348589 1 Fe gxxzz
154 -0.106060 2 S dyy 156 0.106060 2 S dzz
83 0.069268 1 Fe fxyy 85 -0.069268 1 Fe fxzz
Vector 108 Occ=0.000000D+00 E= 3.112481D+00
MO Center= -7.0D-01, -1.8D-15, 4.5D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 43.554929 1 Fe pz 17 -36.042223 1 Fe pz
87 -3.843316 1 Fe fyyz 89 -3.843316 1 Fe fzzz
82 -2.937050 1 Fe fxxz 72 -2.580792 1 Fe fxxz
14 2.553548 1 Fe pz 107 2.376794 1 Fe gxxxz
112 -2.236613 1 Fe gxyyz 114 -2.236604 1 Fe gxzzz
Vector 109 Occ=0.000000D+00 E= 3.112481D+00
MO Center= -7.0D-01, 4.9D-13, -1.2D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 43.554929 1 Fe py 16 -36.042223 1 Fe py
86 -3.843316 1 Fe fyyy 88 -3.843316 1 Fe fyzz
81 -2.937050 1 Fe fxxy 71 -2.580792 1 Fe fxxy
13 2.553548 1 Fe py 106 2.376794 1 Fe gxxxy
111 -2.236604 1 Fe gxyyy 113 -2.236613 1 Fe gxyzz
Vector 110 Occ=0.000000D+00 E= 3.156517D+00
MO Center= -7.5D-01, 2.7D-14, 7.3D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 57.053996 1 Fe pz 17 -47.610055 1 Fe pz
82 -5.426213 1 Fe fxxz 87 -4.681889 1 Fe fyyz
89 -4.681889 1 Fe fzzz 14 3.159059 1 Fe pz
77 -2.788659 1 Fe fyyz 79 -2.788659 1 Fe fzzz
23 -2.718552 1 Fe pz 72 -2.466566 1 Fe fxxz
Vector 111 Occ=0.000000D+00 E= 3.156517D+00
MO Center= -7.5D-01, 1.6D-13, 2.4D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 57.053997 1 Fe py 16 -47.610055 1 Fe py
81 -5.426213 1 Fe fxxy 86 -4.681889 1 Fe fyyy
88 -4.681889 1 Fe fyzz 13 3.159059 1 Fe py
76 -2.788659 1 Fe fyyy 78 -2.788659 1 Fe fyzz
22 -2.718552 1 Fe py 71 -2.466566 1 Fe fxxy
Vector 112 Occ=0.000000D+00 E= 3.246835D+00
MO Center= -6.7D-01, 1.5D-13, -1.5D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 70.070886 1 Fe px 15 -57.389103 1 Fe px
80 -6.946592 1 Fe fxxx 83 -6.368924 1 Fe fxyy
85 -6.368924 1 Fe fxzz 12 4.110705 1 Fe px
21 -3.508960 1 Fe px 70 -3.479650 1 Fe fxxx
7 -3.425338 1 Fe s 73 -3.361764 1 Fe fxyy
Vector 113 Occ=0.000000D+00 E= 3.484059D+00
MO Center= -3.1D-01, 1.8D-14, -5.6D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 9.260140 1 Fe px 15 -7.389476 1 Fe px
7 -4.364834 1 Fe s 132 4.144462 2 S s
108 4.063943 1 Fe gxxyy 110 4.063943 1 Fe gxxzz
80 -3.775250 1 Fe fxxx 125 -3.130003 2 S s
151 3.116498 2 S dxx 30 -2.831469 1 Fe dxx
Vector 114 Occ=0.000000D+00 E= 3.841836D+00
MO Center= 9.5D-01, -2.6D-14, -4.6D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.882073 1 Fe px 125 -10.145262 2 S s
124 -7.228408 2 S s 15 -7.136212 1 Fe px
132 6.430549 2 S s 7 -5.633470 1 Fe s
154 3.696974 2 S dyy 156 3.696974 2 S dzz
151 3.232455 2 S dxx 123 3.079736 2 S s
Vector 115 Occ=0.000000D+00 E= 4.924530D+00
MO Center= -7.7D-01, -1.7D-13, -6.0D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.337645 1 Fe s 36 8.356245 1 Fe dxx
39 7.876771 1 Fe dyy 41 7.876771 1 Fe dzz
30 7.614176 1 Fe dxx 33 7.152721 1 Fe dyy
35 7.152721 1 Fe dzz 48 5.322518 1 Fe dxx
51 5.151808 1 Fe dyy 53 5.151808 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.461520D+00
MO Center= -7.4D-01, 6.5D-14, 1.5D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.412046 1 Fe gyyyz 118 3.412046 1 Fe gyzzz
109 3.379709 1 Fe gxxyz 34 -2.721131 1 Fe dyz
40 -2.056721 1 Fe dyz 46 2.046481 1 Fe dyz
52 0.534710 1 Fe dyz 101 -0.273351 1 Fe gyyyz
103 -0.273351 1 Fe gyzzz 94 -0.223189 1 Fe gxxyz
Vector 117 Occ=0.000000D+00 E= 6.461522D+00
MO Center= -7.4D-01, 6.9D-14, 1.5D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.706022 1 Fe gyyyy 119 -1.706022 1 Fe gzzzz
108 1.689853 1 Fe gxxyy 110 -1.689853 1 Fe gxxzz
33 -1.360563 1 Fe dyy 35 1.360563 1 Fe dzz
39 -1.028361 1 Fe dyy 41 1.028361 1 Fe dzz
45 1.023239 1 Fe dyy 47 -1.023239 1 Fe dzz
Vector 118 Occ=0.000000D+00 E= 6.515286D+00
MO Center= -7.4D-01, 9.0D-15, 1.1D-14, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.330299 1 Fe gxyyy 113 3.330299 1 Fe gxyzz
106 3.223736 1 Fe gxxxy 31 -2.704268 1 Fe dxy
37 -2.103841 1 Fe dxy 43 1.874927 1 Fe dxy
112 -1.195189 1 Fe gxyyz 114 -1.195189 1 Fe gxzzz
107 -1.156945 1 Fe gxxxz 32 0.970517 1 Fe dxz
Vector 119 Occ=0.000000D+00 E= 6.515286D+00
MO Center= -7.4D-01, 8.7D-14, 2.1D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.330299 1 Fe gxyyz 114 3.330299 1 Fe gxzzz
107 3.223736 1 Fe gxxxz 32 -2.704268 1 Fe dxz
38 -2.103841 1 Fe dxz 44 1.874927 1 Fe dxz
111 1.195189 1 Fe gxyyy 113 1.195189 1 Fe gxyzz
106 1.156945 1 Fe gxxxy 31 -0.970517 1 Fe dxy
Vector 120 Occ=0.000000D+00 E= 6.583315D+00
MO Center= -7.0D-01, 3.2D-14, 3.7D-14, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.602830 1 Fe px 18 -2.347210 1 Fe px
105 -2.354100 1 Fe gxxxx 30 2.254147 1 Fe dxx
117 2.172330 1 Fe gyyzz 36 1.889446 1 Fe dxx
108 -1.575585 1 Fe gxxyy 110 -1.575585 1 Fe gxxzz
132 1.440167 2 S s 7 -1.298474 1 Fe s
Vector 121 Occ=0.000000D+00 E= 7.030525D+00
MO Center= -7.4D-01, -7.5D-14, -2.7D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.566100 1 Fe pz 14 9.726018 1 Fe pz
72 -8.092060 1 Fe fxxz 77 -8.101700 1 Fe fyyz
79 -8.101700 1 Fe fzzz 23 6.915714 1 Fe pz
82 -4.959014 1 Fe fxxz 87 -4.926853 1 Fe fyyz
89 -4.926852 1 Fe fzzz 17 1.329213 1 Fe pz
Vector 122 Occ=0.000000D+00 E= 7.030525D+00
MO Center= -7.4D-01, -1.3D-13, -1.5D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.566100 1 Fe py 13 9.726018 1 Fe py
71 -8.092060 1 Fe fxxy 76 -8.101700 1 Fe fyyy
78 -8.101700 1 Fe fyzz 22 6.915714 1 Fe py
81 -4.959014 1 Fe fxxy 86 -4.926852 1 Fe fyyy
88 -4.926853 1 Fe fyzz 16 1.329213 1 Fe py
Vector 123 Occ=0.000000D+00 E= 7.146435D+00
MO Center= -7.8D-01, 1.3D-13, 2.7D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.326899 1 Fe px 12 10.222102 1 Fe px
70 -8.372585 1 Fe fxxx 73 -8.359705 1 Fe fxyy
75 -8.359705 1 Fe fxzz 21 6.769303 1 Fe px
80 -5.661566 1 Fe fxxx 83 -5.564760 1 Fe fxyy
85 -5.564760 1 Fe fxzz 7 -2.316223 1 Fe s
Vector 124 Occ=0.000000D+00 E= 8.557395D+00
MO Center= -7.4D-01, 5.1D-14, 1.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.557348 1 Fe fyzz 78 -1.323868 1 Fe fyzz
66 -0.852427 1 Fe fyyy 88 0.518521 1 Fe fyzz
76 0.441275 1 Fe fyyy 67 0.177183 1 Fe fyyz
86 -0.172835 1 Fe fyyy 77 -0.091723 1 Fe fyyz
69 -0.059059 1 Fe fzzz 98 -0.039535 1 Fe gxyzz
Vector 125 Occ=0.000000D+00 E= 8.557395D+00
MO Center= -7.4D-01, 5.1D-14, 1.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.557348 1 Fe fyyz 77 -1.323868 1 Fe fyyz
69 -0.852427 1 Fe fzzz 87 0.518521 1 Fe fyyz
79 0.441275 1 Fe fzzz 68 -0.177183 1 Fe fyzz
89 -0.172835 1 Fe fzzz 78 0.091723 1 Fe fyzz
66 0.059059 1 Fe fyyy 97 -0.039535 1 Fe gxyyz
Vector 126 Occ=0.000000D+00 E= 8.606202D+00
MO Center= -7.4D-01, 4.1D-14, 6.5D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094102 1 Fe fxyy 65 -2.094102 1 Fe fxzz
73 -1.090582 1 Fe fxyy 75 1.090582 1 Fe fxzz
83 0.444878 1 Fe fxyy 85 -0.444878 1 Fe fxzz
154 -0.032347 2 S dyy 156 0.032347 2 S dzz
Vector 127 Occ=0.000000D+00 E= 8.606205D+00
MO Center= -7.4D-01, 4.1D-14, 6.5D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.188203 1 Fe fxyz 74 -2.181163 1 Fe fxyz
84 0.889755 1 Fe fxyz 155 -0.064694 2 S dyz
94 0.025682 1 Fe gxxyz
Vector 128 Occ=0.000000D+00 E= 8.640899D+00
MO Center= -7.3D-01, 3.7D-14, 4.2D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.601321 1 Fe fxxy 71 -1.433998 1 Fe fxxy
81 0.718323 1 Fe fxxy 66 -0.656616 1 Fe fyyy
68 -0.656531 1 Fe fyzz 62 -0.476195 1 Fe fxxz
76 0.334851 1 Fe fyyy 78 0.334807 1 Fe fyzz
16 0.271384 1 Fe py 72 0.262506 1 Fe fxxz
Vector 129 Occ=0.000000D+00 E= 8.640899D+00
MO Center= -7.3D-01, 2.2D-14, 8.4D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.601321 1 Fe fxxz 72 -1.433998 1 Fe fxxz
82 0.718323 1 Fe fxxz 67 -0.656531 1 Fe fyyz
69 -0.656616 1 Fe fzzz 61 0.476195 1 Fe fxxy
77 0.334807 1 Fe fyyz 79 0.334851 1 Fe fzzz
17 0.271384 1 Fe pz 71 -0.262506 1 Fe fxxy
Vector 130 Occ=0.000000D+00 E= 8.684246D+00
MO Center= -7.2D-01, -5.6D-15, 1.1D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.235861 1 Fe px 18 -1.821461 1 Fe px
63 -1.628639 1 Fe fxyy 65 -1.628639 1 Fe fxzz
60 1.079696 1 Fe fxxx 73 0.932683 1 Fe fxyy
75 0.932683 1 Fe fxzz 132 -0.756478 2 S s
70 -0.612560 1 Fe fxxx 7 0.592953 1 Fe s
Vector 131 Occ=0.000000D+00 E= 9.287157D+00
MO Center= -7.4D-01, -6.0D-14, -1.2D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.221020 1 Fe gyyzz 117 -2.385805 1 Fe gyyzz
100 -0.869693 1 Fe gyyyy 104 -0.869693 1 Fe gzzzz
115 0.398682 1 Fe gyyyy 119 0.398682 1 Fe gzzzz
4 0.039400 1 Fe s
Vector 132 Occ=0.000000D+00 E= 9.287158D+00
MO Center= -7.4D-01, -6.0D-14, -1.2D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.480203 1 Fe gyyyz 103 -3.480203 1 Fe gyzzz
116 -1.591585 1 Fe gyyyz 118 1.591585 1 Fe gyzzz
Vector 133 Occ=0.000000D+00 E= 9.321199D+00
MO Center= -7.4D-01, -3.5D-14, -6.7D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.377766 1 Fe gxyzz 113 -3.366172 1 Fe gxyzz
96 -2.459916 1 Fe gxyyy 111 1.122394 1 Fe gxyyy
97 0.225057 1 Fe gxyyz 112 -0.102684 1 Fe gxyyz
99 -0.075039 1 Fe gxzzz 114 0.034238 1 Fe gxzzz
Vector 134 Occ=0.000000D+00 E= 9.321199D+00
MO Center= -7.4D-01, -3.5D-14, -6.7D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.377766 1 Fe gxyyz 112 -3.366172 1 Fe gxyyz
99 -2.459916 1 Fe gxzzz 114 1.122394 1 Fe gxzzz
98 -0.225057 1 Fe gxyzz 113 0.102684 1 Fe gxyzz
96 0.075039 1 Fe gxyyy 111 -0.034238 1 Fe gxyyy
Vector 135 Occ=0.000000D+00 E= 9.336399D+00
MO Center= -7.4D-01, -1.5D-14, -6.3D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.891376 1 Fe gxxyz 109 -3.639954 1 Fe gxxyz
101 -1.320878 1 Fe gyyyz 103 -1.320878 1 Fe gyzzz
116 0.580031 1 Fe gyyyz 118 0.580031 1 Fe gyzzz
155 0.062713 2 S dyz 84 -0.048203 1 Fe fxyz
74 0.034407 1 Fe fxyz 34 0.028512 1 Fe dyz
Vector 136 Occ=0.000000D+00 E= 9.336432D+00
MO Center= -7.4D-01, -1.6D-14, -6.4D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.945686 1 Fe gxxyy 95 -3.945686 1 Fe gxxzz
108 -1.819977 1 Fe gxxyy 110 1.819977 1 Fe gxxzz
100 -0.660441 1 Fe gyyyy 104 0.660441 1 Fe gzzzz
115 0.290014 1 Fe gyyyy 119 -0.290014 1 Fe gzzzz
154 0.031357 2 S dyy 156 -0.031357 2 S dzz
Vector 137 Occ=0.000000D+00 E= 9.392404D+00
MO Center= -7.4D-01, -3.5D-14, -8.6D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.693286 1 Fe gxxxy 96 -2.847237 1 Fe gxyyy
98 -2.848955 1 Fe gxyzz 106 -1.710347 1 Fe gxxxy
111 1.431493 1 Fe gxyyy 113 1.432276 1 Fe gxyzz
19 0.776433 1 Fe py 16 -0.682058 1 Fe py
81 -0.390082 1 Fe fxxy 152 -0.238429 2 S dxy
Vector 138 Occ=0.000000D+00 E= 9.392404D+00
MO Center= -7.4D-01, -1.4D-14, -7.3D-14, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.693286 1 Fe gxxxz 97 -2.848955 1 Fe gxyyz
99 -2.847237 1 Fe gxzzz 107 -1.710347 1 Fe gxxxz
112 1.432276 1 Fe gxyyz 114 1.431493 1 Fe gxzzz
20 0.776433 1 Fe pz 17 -0.682058 1 Fe pz
82 -0.390082 1 Fe fxxz 153 -0.238429 2 S dxz
Vector 139 Occ=0.000000D+00 E= 9.578208D+00
MO Center= -7.4D-01, -2.2D-14, -3.5D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.757684 1 Fe gxxyy 95 3.757684 1 Fe gxxzz
15 2.388330 1 Fe px 108 -2.384806 1 Fe gxxyy
110 -2.384806 1 Fe gxxzz 18 -2.063571 1 Fe px
80 1.134445 1 Fe fxxx 90 -1.111488 1 Fe gxxxx
139 1.111647 2 S px 36 1.045336 1 Fe dxx
Vector 140 Occ=0.000000D+00 E= 1.099633D+01
MO Center= -7.5D-01, -7.5D-14, -4.8D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.964210 1 Fe s 3 8.037260 1 Fe s
48 7.021159 1 Fe dxx 51 6.914412 1 Fe dyy
53 6.914412 1 Fe dzz 102 -6.348137 1 Fe gyyzz
93 -6.198666 1 Fe gxxyy 95 -6.198666 1 Fe gxxzz
108 -5.799668 1 Fe gxxyy 110 -5.799668 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.215879D+01
MO Center= 1.3D+00, -3.3D-15, -3.8D-15, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.193481 2 S s 125 4.754836 2 S s
132 -3.291163 2 S s 122 -3.192489 2 S s
7 2.700835 1 Fe s 145 -2.501406 2 S dxx
148 -2.501987 2 S dyy 150 -2.501987 2 S dzz
151 -2.014163 2 S dxx 154 -2.001199 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.716854D+01
MO Center= 1.3D+00, -6.2D-17, -8.7D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.324893 2 S pz 128 -1.165644 2 S pz
138 -0.924540 2 S pz 141 0.600041 2 S pz
44 -0.555517 1 Fe dxz 32 0.509581 1 Fe dxz
97 -0.422052 1 Fe gxyyz 99 -0.422052 1 Fe gxzzz
92 -0.405626 1 Fe gxxxz 144 -0.398505 2 S pz
Vector 143 Occ=0.000000D+00 E= 1.716854D+01
MO Center= 1.3D+00, 3.4D-15, -2.5D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.324893 2 S py 127 -1.165644 2 S py
137 -0.924540 2 S py 140 0.600041 2 S py
43 -0.555517 1 Fe dxy 31 0.509581 1 Fe dxy
96 -0.422052 1 Fe gxyyy 98 -0.422052 1 Fe gxyzz
91 -0.405626 1 Fe gxxxy 143 -0.398505 2 S py
Vector 144 Occ=0.000000D+00 E= 1.738851D+01
MO Center= 1.2D+00, -3.1D-16, -5.1D-15, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.397597 1 Fe dxx 42 -2.445666 1 Fe dxx
3 -1.975760 1 Fe s 5 -1.858026 1 Fe s
90 -1.698620 1 Fe gxxxx 15 -1.392225 1 Fe px
129 -1.359260 2 S px 7 -1.265223 1 Fe s
102 1.261266 1 Fe gyyzz 105 -1.236354 1 Fe gxxxx
Vector 145 Occ=0.000000D+00 E= 1.821033D+01
MO Center= -7.5D-01, 2.3D-14, 1.6D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.351421 1 Fe pz 14 9.259743 1 Fe pz
72 -4.395340 1 Fe fxxz 77 -4.398355 1 Fe fyyz
79 -4.398355 1 Fe fzzz 17 -4.233540 1 Fe pz
62 -3.272181 1 Fe fxxz 67 -3.268345 1 Fe fyyz
69 -3.268344 1 Fe fzzz 23 2.507912 1 Fe pz
Vector 146 Occ=0.000000D+00 E= 1.821033D+01
MO Center= -7.5D-01, 9.3D-14, 3.4D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.351421 1 Fe py 13 9.259743 1 Fe py
71 -4.395340 1 Fe fxxy 76 -4.398355 1 Fe fyyy
78 -4.398355 1 Fe fyzz 16 -4.233540 1 Fe py
61 -3.272181 1 Fe fxxy 66 -3.268344 1 Fe fyyy
68 -3.268345 1 Fe fyzz 22 2.507912 1 Fe py
Vector 147 Occ=0.000000D+00 E= 1.830517D+01
MO Center= -7.6D-01, 5.5D-14, 5.7D-14, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.068283 1 Fe px 12 9.500127 1 Fe px
70 -4.553209 1 Fe fxxx 73 -4.529809 1 Fe fxyy
75 -4.529809 1 Fe fxzz 15 -4.246283 1 Fe px
60 -3.257830 1 Fe fxxx 63 -3.261163 1 Fe fxyy
65 -3.261163 1 Fe fxzz 83 -2.730929 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.869301D+01
MO Center= -7.4D-01, -3.1D-14, -4.2D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.004408 1 Fe dyz 46 -14.870278 1 Fe dyz
94 -12.013877 1 Fe gxxyz 101 -12.008025 1 Fe gyyyz
103 -12.008025 1 Fe gyzzz 109 -9.591004 1 Fe gxxyz
116 -9.596532 1 Fe gyyyz 118 -9.596532 1 Fe gyzzz
40 -2.277359 1 Fe dyz 52 -0.665765 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.869301D+01
MO Center= -7.4D-01, -2.0D-14, -4.7D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.002205 1 Fe dyy 35 -9.002205 1 Fe dzz
45 -7.435139 1 Fe dyy 47 7.435139 1 Fe dzz
93 -6.006940 1 Fe gxxyy 95 6.006940 1 Fe gxxzz
100 -6.004012 1 Fe gyyyy 104 6.004012 1 Fe gzzzz
108 -4.795502 1 Fe gxxyy 110 4.795502 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.882339D+01
MO Center= -7.3D-01, 3.9D-14, 5.6D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.250350 1 Fe dxy 43 -14.858087 1 Fe dxy
91 -12.087407 1 Fe gxxxy 96 -12.012760 1 Fe gxyyy
98 -12.012758 1 Fe gxyzz 111 -9.790008 1 Fe gxyyy
113 -9.790009 1 Fe gxyzz 106 -9.667127 1 Fe gxxxy
37 -2.062896 1 Fe dxy 19 -1.135948 1 Fe py
Vector 151 Occ=0.000000D+00 E= 1.882339D+01
MO Center= -7.3D-01, 8.6D-15, 2.6D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.250350 1 Fe dxz 44 -14.858087 1 Fe dxz
92 -12.087407 1 Fe gxxxz 97 -12.012758 1 Fe gxyyz
99 -12.012760 1 Fe gxzzz 112 -9.790009 1 Fe gxyyz
114 -9.790008 1 Fe gxzzz 107 -9.667127 1 Fe gxxxz
38 -2.062896 1 Fe dxz 20 -1.135948 1 Fe pz
Vector 152 Occ=0.000000D+00 E= 1.903904D+01
MO Center= -7.7D-01, -1.0D-13, -1.2D-13, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.287576 1 Fe s 5 26.947203 1 Fe s
33 -26.850430 1 Fe dyy 35 -26.850430 1 Fe dzz
30 -23.652923 1 Fe dxx 6 17.873605 1 Fe s
7 12.546494 1 Fe s 45 11.939530 1 Fe dyy
47 11.939530 1 Fe dzz 4 -9.814776 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.936774D+01
MO Center= -5.8D-01, 1.0D-14, -8.1D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 16.111639 1 Fe dxx 42 -10.419624 1 Fe dxx
90 -7.506314 1 Fe gxxxx 3 -7.114314 1 Fe s
105 -6.658544 1 Fe gxxxx 18 -5.436909 1 Fe px
102 5.320847 1 Fe gyyzz 108 -4.898668 1 Fe gxxyy
110 -4.898668 1 Fe gxxzz 93 -4.675698 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.122743D+01
MO Center= -7.5D-01, -3.8D-15, 2.6D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.189006 1 Fe s 30 -44.340683 1 Fe dxx
33 -44.051179 1 Fe dyy 35 -44.051179 1 Fe dzz
5 36.216053 1 Fe s 2 29.186018 1 Fe s
4 -24.391074 1 Fe s 6 20.309613 1 Fe s
7 16.298938 1 Fe s 51 12.101827 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946164D+02
MO Center= 1.3D+00, -1.5D-16, 8.4D-17, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950266 2 S s 122 -1.741362 2 S s
120 -1.553791 2 S s 124 1.182436 2 S s
125 1.106960 2 S s 123 0.841327 2 S s
132 -0.783822 2 S s 7 0.691756 1 Fe s
145 -0.603532 2 S dxx 148 -0.603422 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566794D+02
MO Center= -7.4D-01, 1.2D-17, 1.1D-17, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987079 1 Fe s 2 -0.166782 1 Fe s
3 0.030585 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926206D+01
MO Center= 1.3D+00, 3.3D-16, 3.5D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654062 2 S s 120 0.411127 2 S s
Vector 3 Occ=1.000000D+00 E=-3.038962D+01
MO Center= -7.4D-01, 1.1D-14, 1.1D-14, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.978536 1 Fe s 1 0.178935 1 Fe s
5 0.054783 1 Fe s 4 -0.050675 1 Fe s
3 0.025449 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.622509D+01
MO Center= -7.4D-01, -2.0D-14, -2.2D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.741736 1 Fe pz 10 0.670138 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.622509D+01
MO Center= -7.4D-01, -3.4D-15, -6.4D-16, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.741736 1 Fe py 11 -0.670138 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.621819D+01
MO Center= -7.4D-01, -1.4D-15, -2.0D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.999593 1 Fe px 15 -0.026302 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.242828D+00
MO Center= 1.3D+00, 2.4D-14, 4.9D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588102 2 S s 122 0.523654 2 S s
121 -0.321369 2 S s 120 -0.119623 2 S s
124 0.029523 2 S s 125 0.026565 2 S s
Vector 8 Occ=1.000000D+00 E=-6.176357D+00
MO Center= 1.3D+00, -6.1D-17, 2.0D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.709058 2 S px 126 0.377267 2 S px
136 0.057764 2 S px
Vector 9 Occ=1.000000D+00 E=-6.172551D+00
MO Center= 1.3D+00, -7.0D-14, -7.4D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.513783 2 S pz 130 0.489522 2 S py
128 0.272819 2 S pz 127 0.259937 2 S py
138 0.041027 2 S pz 137 0.039090 2 S py
Vector 10 Occ=1.000000D+00 E=-6.172551D+00
MO Center= 1.3D+00, -2.7D-14, 2.1D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.513783 2 S py 131 -0.489522 2 S pz
127 0.272819 2 S py 128 -0.259937 2 S pz
137 0.041027 2 S py 138 -0.039090 2 S pz
Vector 11 Occ=1.000000D+00 E=-3.710076D+00
MO Center= -7.5D-01, 5.6D-14, 1.5D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.829788 1 Fe s 4 -0.236673 1 Fe s
6 -0.085531 1 Fe s 33 0.073262 1 Fe dyy
35 0.073262 1 Fe dzz 30 0.065705 1 Fe dxx
5 0.055058 1 Fe s 2 -0.049314 1 Fe s
48 0.038412 1 Fe dxx 51 0.036880 1 Fe dyy
Vector 12 Occ=1.000000D+00 E=-2.459802D+00
MO Center= -7.3D-01, 3.9D-13, 4.3D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.010831 1 Fe px 18 0.269414 1 Fe px
15 -0.235239 1 Fe px
Vector 13 Occ=1.000000D+00 E=-2.458427D+00
MO Center= -7.4D-01, -2.9D-13, -5.7D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.917080 1 Fe pz 13 0.423495 1 Fe py
20 0.184690 1 Fe pz 17 -0.168241 1 Fe pz
19 0.085287 1 Fe py 16 -0.077691 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.458427D+00
MO Center= -7.4D-01, -2.1D-13, -6.6D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.917080 1 Fe py 14 -0.423495 1 Fe pz
19 0.184690 1 Fe py 16 -0.168241 1 Fe py
20 -0.085287 1 Fe pz 17 0.077691 1 Fe pz
Vector 15 Occ=1.000000D+00 E=-8.890331D-01
MO Center= 1.1D+00, -8.5D-13, -5.7D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.672783 2 S s 123 -0.349250 2 S s
125 0.261543 2 S s 122 -0.217591 2 S s
18 0.215653 1 Fe px 15 -0.143900 1 Fe px
30 0.141941 1 Fe dxx 121 0.100592 2 S s
151 0.076505 2 S dxx 3 -0.075384 1 Fe s
Vector 16 Occ=1.000000D+00 E=-5.471340D-01
MO Center= 1.0D+00, 2.1D-13, -5.8D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.466191 2 S px 18 -0.391007 1 Fe px
30 -0.392832 1 Fe dxx 136 0.258035 2 S px
15 0.251751 1 Fe px 125 0.236061 2 S s
124 0.184668 2 S s 129 -0.177571 2 S px
142 0.146001 2 S px 33 0.127373 1 Fe dyy
Vector 17 Occ=1.000000D+00 E=-5.171181D-01
MO Center= -4.9D-02, 8.1D-13, 1.2D-12, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.100410 1 Fe dxz 31 0.774151 1 Fe dxy
141 0.257926 2 S pz 140 0.181454 2 S py
138 0.126278 2 S pz 50 0.119697 1 Fe dxz
38 0.114450 1 Fe dxz 144 0.092851 2 S pz
131 -0.089999 2 S pz 137 0.088838 2 S py
Vector 18 Occ=1.000000D+00 E=-5.171181D-01
MO Center= -4.9D-02, -1.4D-13, 4.3D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.100410 1 Fe dxy 32 -0.774151 1 Fe dxz
140 0.257926 2 S py 141 -0.181454 2 S pz
137 0.126278 2 S py 49 0.119697 1 Fe dxy
37 0.114450 1 Fe dxy 143 0.092851 2 S py
130 -0.089999 2 S py 138 -0.088838 2 S pz
Vector 19 Occ=0.000000D+00 E=-3.554747D-01
MO Center= 4.3D-01, -4.6D-12, -4.7D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.736065 1 Fe dxy 32 0.722623 1 Fe dxz
140 -0.331039 2 S py 141 -0.324994 2 S pz
143 -0.218975 2 S py 144 -0.214976 2 S pz
137 -0.154909 2 S py 138 -0.152080 2 S pz
130 0.108450 2 S py 131 0.106470 2 S pz
Vector 20 Occ=0.000000D+00 E=-3.554747D-01
MO Center= 4.3D-01, -2.6D-13, -2.2D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -0.736065 1 Fe dxz 31 0.722623 1 Fe dxy
141 0.331039 2 S pz 140 -0.324994 2 S py
144 0.218975 2 S pz 143 -0.214976 2 S py
138 0.154909 2 S pz 137 -0.152080 2 S py
131 -0.108450 2 S pz 130 0.106470 2 S py
Vector 21 Occ=0.000000D+00 E=-3.328790D-01
MO Center= -7.4D-01, 4.1D-13, 9.8D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.838893 1 Fe dyy 35 -0.838893 1 Fe dzz
51 0.115813 1 Fe dyy 53 -0.115813 1 Fe dzz
39 0.067507 1 Fe dyy 41 -0.067507 1 Fe dzz
45 0.031916 1 Fe dyy 47 -0.031916 1 Fe dzz
Vector 22 Occ=0.000000D+00 E=-3.328634D-01
MO Center= -7.4D-01, 5.5D-13, 9.4D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.677750 1 Fe dyz 52 0.231665 1 Fe dyz
40 0.135010 1 Fe dyz 46 0.063834 1 Fe dyz
109 0.032651 1 Fe gxxyz 155 0.032482 2 S dyz
Vector 23 Occ=0.000000D+00 E=-3.293396D-01
MO Center= -7.7D-01, 1.5D-12, 3.9D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.653877 1 Fe dxx 18 0.390205 1 Fe px
33 -0.336083 1 Fe dyy 35 -0.336083 1 Fe dzz
15 -0.308450 1 Fe px 4 -0.245879 1 Fe s
5 -0.231353 1 Fe s 6 0.164220 1 Fe s
3 0.119624 1 Fe s 132 -0.114879 2 S s
Vector 24 Occ=0.000000D+00 E=-2.820605D-01
MO Center= -1.2D+00, -1.3D-12, -2.1D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.532003 1 Fe dxx 7 0.481754 1 Fe s
15 -0.453982 1 Fe px 132 -0.364437 2 S s
139 0.255906 2 S px 33 -0.240148 1 Fe dyy
35 -0.240148 1 Fe dzz 142 0.234678 2 S px
4 0.218278 1 Fe s 48 0.167115 1 Fe dxx
Vector 25 Occ=0.000000D+00 E=-1.740505D-01
MO Center= -7.8D-01, -3.4D-12, -5.7D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.898587 1 Fe py 17 -0.694389 1 Fe pz
25 0.418815 1 Fe py 19 -0.361910 1 Fe py
26 -0.323643 1 Fe pz 20 0.279669 1 Fe pz
143 -0.202954 2 S py 140 -0.190317 2 S py
144 0.156834 2 S pz 141 0.147069 2 S pz
Vector 26 Occ=0.000000D+00 E=-1.740505D-01
MO Center= -7.8D-01, -1.2D-11, -1.6D-11, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.898587 1 Fe pz 16 0.694389 1 Fe py
26 0.418815 1 Fe pz 20 -0.361910 1 Fe pz
25 0.323643 1 Fe py 19 -0.279669 1 Fe py
144 -0.202954 2 S pz 141 -0.190317 2 S pz
143 -0.156834 2 S py 140 -0.147069 2 S py
Vector 27 Occ=0.000000D+00 E=-1.139823D-01
MO Center= 8.5D-01, -1.6D-10, -1.8D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.688150 1 Fe px 7 0.661973 1 Fe s
8 0.581604 1 Fe s 125 -0.390039 2 S s
15 0.328621 1 Fe px 27 0.307242 1 Fe px
132 -0.303504 2 S s 124 -0.245661 2 S s
30 0.223220 1 Fe dxx 18 -0.170814 1 Fe px
Vector 28 Occ=0.000000D+00 E=-9.277518D-02
MO Center= -3.0D+00, -6.8D-11, -8.0D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.224713 1 Fe s 7 -0.941911 1 Fe s
132 0.866316 2 S s 24 -0.523364 1 Fe px
27 -0.429364 1 Fe px 4 -0.360549 1 Fe s
133 -0.337265 2 S px 5 -0.325283 1 Fe s
142 -0.209844 2 S px 6 0.208697 1 Fe s
Vector 29 Occ=0.000000D+00 E=-7.181792D-02
MO Center= 4.8D-02, -4.8D-11, -1.8D-10, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.961037 1 Fe py 16 -0.656036 1 Fe py
29 0.360934 1 Fe pz 25 -0.353582 1 Fe py
134 0.335739 2 S py 19 0.319142 1 Fe py
17 -0.246385 1 Fe pz 26 -0.132794 1 Fe pz
135 0.126092 2 S pz 20 0.119859 1 Fe pz
Vector 30 Occ=0.000000D+00 E=-7.181792D-02
MO Center= 4.8D-02, -2.3D-10, -1.6D-10, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.961037 1 Fe pz 17 -0.656036 1 Fe pz
28 -0.360934 1 Fe py 26 -0.353582 1 Fe pz
135 0.335739 2 S pz 20 0.319142 1 Fe pz
16 0.246385 1 Fe py 25 0.132794 1 Fe py
134 -0.126092 2 S py 19 -0.119859 1 Fe py
Vector 31 Occ=0.000000D+00 E=-6.278242D-02
MO Center= -6.9D-01, 1.9D-10, 2.3D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.775205 1 Fe dyy 59 -0.775205 1 Fe dzz
33 -0.152836 1 Fe dyy 35 0.152836 1 Fe dzz
51 0.118806 1 Fe dyy 53 -0.118806 1 Fe dzz
154 0.064447 2 S dyy 156 -0.064447 2 S dzz
Vector 32 Occ=0.000000D+00 E=-6.277574D-02
MO Center= -6.9D-01, 2.0D-10, 2.3D-10, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.550338 1 Fe dyz 34 -0.305739 1 Fe dyz
52 0.237718 1 Fe dyz 155 0.128900 2 S dyz
84 0.040027 1 Fe fxyz 149 0.030991 2 S dyz
40 0.029841 1 Fe dyz
Vector 33 Occ=0.000000D+00 E=-5.570567D-02
MO Center= 1.1D+00, -2.3D-10, -2.5D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.877217 1 Fe s 132 -6.795906 2 S s
24 2.945993 1 Fe px 133 2.057144 2 S px
57 -1.377438 1 Fe dyy 59 -1.377438 1 Fe dzz
8 0.949963 1 Fe s 54 0.902925 1 Fe dxx
4 0.565875 1 Fe s 27 0.472399 1 Fe px
Vector 34 Occ=0.000000D+00 E=-4.766451D-02
MO Center= -1.5D+00, 7.9D-11, 5.0D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.730964 1 Fe dxy 56 1.094584 1 Fe dxz
25 0.475659 1 Fe py 143 -0.330592 2 S py
26 0.300785 1 Fe pz 28 -0.251100 1 Fe py
16 0.214973 1 Fe py 144 -0.209052 2 S pz
49 0.172836 1 Fe dxy 29 -0.158784 1 Fe pz
Vector 35 Occ=0.000000D+00 E=-4.766451D-02
MO Center= -1.5D+00, -1.5D-11, 2.2D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.730964 1 Fe dxz 55 -1.094584 1 Fe dxy
26 0.475659 1 Fe pz 144 -0.330592 2 S pz
25 -0.300785 1 Fe py 29 -0.251100 1 Fe pz
17 0.214973 1 Fe pz 143 0.209052 2 S py
50 0.172836 1 Fe dxz 28 0.158784 1 Fe py
Vector 36 Occ=0.000000D+00 E=-3.365010D-02
MO Center= -1.6D+00, 3.9D-12, -1.5D-11, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.065650 1 Fe s 54 -2.613839 1 Fe dxx
57 -1.452727 1 Fe dyy 59 -1.452727 1 Fe dzz
133 0.958479 2 S px 7 0.936970 1 Fe s
15 0.919770 1 Fe px 27 -0.595504 1 Fe px
48 -0.544442 1 Fe dxx 18 -0.494213 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.186569D-02
MO Center= 9.4D-02, 1.7D-10, 1.7D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.048971 1 Fe s 132 -7.610629 2 S s
24 4.889243 1 Fe px 133 3.142767 2 S px
8 -1.826513 1 Fe s 27 -1.519205 1 Fe px
54 0.849955 1 Fe dxx 4 0.788210 1 Fe s
57 -0.509407 1 Fe dyy 59 -0.509407 1 Fe dzz
Vector 38 Occ=0.000000D+00 E=-8.532386D-03
MO Center= 7.2D-01, -2.2D-10, -1.5D-10, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.703675 2 S py 55 -1.951012 1 Fe dxy
135 1.901699 2 S pz 56 -1.372294 1 Fe dxz
28 -0.939287 1 Fe py 25 -0.736594 1 Fe py
29 -0.660672 1 Fe pz 143 -0.534542 2 S py
26 -0.518102 1 Fe pz 144 -0.375984 2 S pz
Vector 39 Occ=0.000000D+00 E=-8.532386D-03
MO Center= 7.2D-01, 1.4D-11, -2.1D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.703675 2 S pz 56 -1.951012 1 Fe dxz
134 -1.901699 2 S py 55 1.372294 1 Fe dxy
29 -0.939287 1 Fe pz 26 -0.736594 1 Fe pz
28 0.660672 1 Fe py 144 -0.534542 2 S pz
25 0.518102 1 Fe py 143 0.375984 2 S py
Vector 40 Occ=0.000000D+00 E=-1.095252D-03
MO Center= -3.8D-01, 1.9D-10, 1.8D-10, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.938470 1 Fe s 133 -2.199575 2 S px
24 1.927424 1 Fe px 57 -1.530822 1 Fe dyy
59 -1.530822 1 Fe dzz 125 -1.205163 2 S s
15 -0.728319 1 Fe px 142 0.496590 2 S px
51 -0.482293 1 Fe dyy 53 -0.482293 1 Fe dzz
Vector 41 Occ=0.000000D+00 E= 3.836835D-02
MO Center= -3.8D-01, -1.7D-12, 1.6D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.640823 2 S s 7 -23.291062 1 Fe s
24 -11.549827 1 Fe px 133 -4.092526 2 S px
15 -3.851943 1 Fe px 54 -3.015601 1 Fe dxx
57 2.438991 1 Fe dyy 59 2.438991 1 Fe dzz
4 -2.297355 1 Fe s 18 2.207965 1 Fe px
Vector 42 Occ=0.000000D+00 E= 3.857518D-02
MO Center= -8.8D-02, -1.2D-11, -3.9D-11, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.790734 1 Fe pz 26 -3.419914 1 Fe pz
135 2.061197 2 S pz 20 -1.431547 1 Fe pz
56 -1.388111 1 Fe dxz 16 1.048832 1 Fe py
25 -0.946232 1 Fe py 29 0.823654 1 Fe pz
14 0.588186 1 Fe pz 134 0.570298 2 S py
Vector 43 Occ=0.000000D+00 E= 3.857518D-02
MO Center= -8.8D-02, 9.1D-11, -2.2D-11, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.790734 1 Fe py 25 -3.419914 1 Fe py
134 2.061197 2 S py 19 -1.431547 1 Fe py
55 -1.388111 1 Fe dxy 17 -1.048832 1 Fe pz
26 0.946232 1 Fe pz 28 0.823654 1 Fe py
13 0.588186 1 Fe py 135 -0.570298 2 S pz
Vector 44 Occ=0.000000D+00 E= 8.371151D-02
MO Center= 2.8D-01, 8.7D-13, 2.2D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.268569 1 Fe s 132 -12.797666 2 S s
24 6.085592 1 Fe px 133 5.353595 2 S px
57 -4.697504 1 Fe dyy 59 -4.697504 1 Fe dzz
8 3.616879 1 Fe s 54 -3.470855 1 Fe dxx
5 -2.733178 1 Fe s 48 -2.403874 1 Fe dxx
Vector 45 Occ=0.000000D+00 E= 9.909956D-02
MO Center= -5.1D-01, -9.8D-14, 2.6D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.186705 1 Fe dyz 58 -1.534067 1 Fe dyz
34 -0.939278 1 Fe dyz 40 -0.363876 1 Fe dyz
155 0.361792 2 S dyz 109 0.193328 1 Fe gxxyz
84 0.177102 1 Fe fxyz 116 0.172851 1 Fe gyyyz
118 0.172851 1 Fe gyzzz 149 0.090733 2 S dyz
Vector 46 Occ=0.000000D+00 E= 9.910125D-02
MO Center= -5.1D-01, 1.4D-12, 2.7D-12, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.093344 1 Fe dyy 53 -1.093344 1 Fe dzz
57 -0.766994 1 Fe dyy 59 0.766994 1 Fe dzz
33 -0.469631 1 Fe dyy 35 0.469631 1 Fe dzz
39 -0.181924 1 Fe dyy 41 0.181924 1 Fe dzz
154 0.180914 2 S dyy 156 -0.180914 2 S dzz
Vector 47 Occ=0.000000D+00 E= 1.058477D-01
MO Center= -3.7D-01, -1.8D-10, -2.1D-10, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.626098 2 S s 7 -20.693252 1 Fe s
24 -14.006429 1 Fe px 133 -7.526624 2 S px
15 5.958416 1 Fe px 54 -4.041223 1 Fe dxx
8 3.421041 1 Fe s 18 -3.008686 1 Fe px
125 -3.005967 2 S s 4 -2.012298 1 Fe s
Vector 48 Occ=0.000000D+00 E= 1.074223D-01
MO Center= -9.4D-01, 4.3D-11, 1.4D-10, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.570309 1 Fe dxz 50 2.418611 1 Fe dxz
135 2.315020 2 S pz 144 -1.164866 2 S pz
32 -0.850689 1 Fe dxz 26 -0.809975 1 Fe pz
55 -0.792425 1 Fe dxy 49 0.745657 1 Fe dxy
134 0.713720 2 S py 17 0.651102 1 Fe pz
Vector 49 Occ=0.000000D+00 E= 1.074223D-01
MO Center= -9.4D-01, 5.3D-11, -1.6D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.570309 1 Fe dxy 49 2.418611 1 Fe dxy
134 2.315020 2 S py 143 -1.164866 2 S py
31 -0.850689 1 Fe dxy 25 -0.809975 1 Fe py
56 0.792425 1 Fe dxz 50 -0.745657 1 Fe dxz
135 -0.713720 2 S pz 16 0.651102 1 Fe py
Vector 50 Occ=0.000000D+00 E= 1.712662D-01
MO Center= 2.0D-01, 2.3D-11, 2.2D-11, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 24.059185 1 Fe s 132 -21.531661 2 S s
24 11.168941 1 Fe px 15 7.804890 1 Fe px
18 -5.493165 1 Fe px 125 -4.956492 2 S s
142 4.936514 2 S px 57 -3.433899 1 Fe dyy
59 -3.433899 1 Fe dzz 133 2.619784 2 S px
Vector 51 Occ=0.000000D+00 E= 2.068824D-01
MO Center= 1.4D+00, 5.6D-11, 1.1D-10, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.704924 2 S pz 135 2.586924 2 S pz
143 -1.326232 2 S py 134 1.268376 2 S py
141 0.804844 2 S pz 29 -0.495364 1 Fe pz
56 -0.457788 1 Fe dxz 140 0.394618 2 S py
153 -0.371498 2 S dxz 82 0.317482 1 Fe fxxz
Vector 52 Occ=0.000000D+00 E= 2.068824D-01
MO Center= 1.4D+00, 3.5D-11, -1.3D-11, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.704924 2 S py 134 2.586924 2 S py
144 1.326232 2 S pz 135 -1.268376 2 S pz
140 0.804844 2 S py 28 -0.495364 1 Fe py
55 -0.457788 1 Fe dxy 141 -0.394618 2 S pz
152 -0.371498 2 S dxy 81 0.317482 1 Fe fxxy
Vector 53 Occ=0.000000D+00 E= 2.436382D-01
MO Center= 7.2D-02, 1.8D-12, 1.7D-12, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.083250 2 S s 15 -10.917177 1 Fe px
7 -9.553001 1 Fe s 18 6.578013 1 Fe px
24 -5.159212 1 Fe px 133 -4.278844 2 S px
48 -3.568539 1 Fe dxx 4 -1.714518 1 Fe s
8 1.337042 1 Fe s 12 -1.318794 1 Fe px
Vector 54 Occ=0.000000D+00 E= 2.458880D-01
MO Center= 8.0D-01, 3.0D-13, 2.5D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.421016 2 S dyz 52 -0.935512 1 Fe dyz
84 0.785652 1 Fe fxyz 34 0.310015 1 Fe dyz
58 0.306733 1 Fe dyz 149 0.302187 2 S dyz
40 0.163696 1 Fe dyz 116 -0.081075 1 Fe gyyyz
118 -0.081075 1 Fe gyzzz 74 -0.057186 1 Fe fxyz
Vector 55 Occ=0.000000D+00 E= 2.458903D-01
MO Center= 8.0D-01, 6.4D-13, 3.7D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.710504 2 S dyy 156 -0.710504 2 S dzz
51 -0.467776 1 Fe dyy 53 0.467776 1 Fe dzz
83 0.392815 1 Fe fxyy 85 -0.392815 1 Fe fxzz
33 0.155012 1 Fe dyy 35 -0.155012 1 Fe dzz
57 0.153376 1 Fe dyy 59 -0.153376 1 Fe dzz
Vector 56 Occ=0.000000D+00 E= 3.127318D-01
MO Center= 9.6D-01, 1.5D-11, 1.6D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.995533 2 S s 7 -5.263814 1 Fe s
24 -5.117560 1 Fe px 15 -4.639810 1 Fe px
142 -3.491656 2 S px 54 -2.824228 1 Fe dxx
125 -2.725418 2 S s 18 2.151036 1 Fe px
51 -1.552751 1 Fe dyy 53 -1.552751 1 Fe dzz
Vector 57 Occ=0.000000D+00 E= 3.550995D-01
MO Center= 7.7D-01, -4.0D-13, -5.6D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.481985 1 Fe pz 144 -2.482369 2 S pz
135 2.403065 2 S pz 20 -2.280166 1 Fe pz
50 1.976093 1 Fe dxz 56 -1.399994 1 Fe dxz
26 -1.360486 1 Fe pz 153 1.245990 2 S dxz
82 -1.183543 1 Fe fxxz 14 0.677876 1 Fe pz
Vector 58 Occ=0.000000D+00 E= 3.550995D-01
MO Center= 7.7D-01, 7.7D-13, -3.1D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.481985 1 Fe py 143 -2.482369 2 S py
134 2.403065 2 S py 19 -2.280166 1 Fe py
49 1.976093 1 Fe dxy 55 -1.399994 1 Fe dxy
25 -1.360486 1 Fe py 152 1.245990 2 S dxy
81 -1.183543 1 Fe fxxy 13 0.677876 1 Fe py
Vector 59 Occ=0.000000D+00 E= 3.815985D-01
MO Center= -9.6D-01, -1.2D-11, -1.7D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.526192 1 Fe s 48 -6.828714 1 Fe dxx
51 -6.232736 1 Fe dyy 53 -6.232736 1 Fe dzz
57 -5.234447 1 Fe dyy 59 -5.234447 1 Fe dzz
54 -5.092293 1 Fe dxx 125 3.712369 2 S s
8 3.626384 1 Fe s 132 -3.112163 2 S s
Vector 60 Occ=0.000000D+00 E= 4.148350D-01
MO Center= -7.2D-01, 1.3D-12, 4.0D-11, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.356306 1 Fe pz 87 -2.559686 1 Fe fyyz
89 -2.559769 1 Fe fzzz 82 -2.542077 1 Fe fxxz
26 -2.253331 1 Fe pz 20 -2.212765 1 Fe pz
14 1.776624 1 Fe pz 135 0.639826 2 S pz
72 -0.631650 1 Fe fxxz 77 -0.628484 1 Fe fyyz
Vector 61 Occ=0.000000D+00 E= 4.148350D-01
MO Center= -7.2D-01, 2.9D-11, 2.8D-13, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.356306 1 Fe py 86 -2.559769 1 Fe fyyy
88 -2.559686 1 Fe fyzz 81 -2.542077 1 Fe fxxy
25 -2.253331 1 Fe py 19 -2.212765 1 Fe py
13 1.776624 1 Fe py 134 0.639826 2 S py
71 -0.631650 1 Fe fxxy 76 -0.628473 1 Fe fyyy
Vector 62 Occ=0.000000D+00 E= 4.920727D-01
MO Center= 8.7D-01, -4.6D-12, -4.8D-12, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.275022 1 Fe px 132 17.194225 2 S s
125 -14.624479 2 S s 7 -13.445926 1 Fe s
18 -12.552684 1 Fe px 24 -8.513892 1 Fe px
133 -5.752985 2 S px 142 4.021653 2 S px
124 3.538261 2 S s 5 2.738369 1 Fe s
Vector 63 Occ=0.000000D+00 E= 5.983379D-01
MO Center= 3.4D-02, 9.8D-13, 1.9D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.324114 1 Fe s 132 -9.310065 2 S s
24 5.676834 1 Fe px 125 -2.775273 2 S s
51 -2.506433 1 Fe dyy 53 -2.506433 1 Fe dzz
80 2.422158 1 Fe fxxx 4 2.107389 1 Fe s
57 -2.113906 1 Fe dyy 59 -2.113906 1 Fe dzz
Vector 64 Occ=0.000000D+00 E= 6.271148D-01
MO Center= -7.4D-01, 2.3D-13, 6.0D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.447254 1 Fe fyyz 89 -0.815575 1 Fe fzzz
77 -0.155162 1 Fe fyyz 88 0.133141 1 Fe fyzz
79 0.051791 1 Fe fzzz 67 0.050356 1 Fe fyyz
86 -0.044371 1 Fe fyyy
Vector 65 Occ=0.000000D+00 E= 6.271148D-01
MO Center= -7.4D-01, 2.3D-13, 6.0D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.447254 1 Fe fyzz 86 -0.815575 1 Fe fyyy
78 -0.155162 1 Fe fyzz 87 -0.133141 1 Fe fyyz
76 0.051791 1 Fe fyyy 68 0.050356 1 Fe fyzz
89 0.044371 1 Fe fzzz
Vector 66 Occ=0.000000D+00 E= 6.482426D-01
MO Center= -5.3D-01, 5.5D-13, 8.2D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.004909 1 Fe fxyz 155 -0.655688 2 S dyz
74 -0.222544 1 Fe fxyz 40 0.199388 1 Fe dyz
149 -0.166243 2 S dyz 34 0.148635 1 Fe dyz
109 -0.104519 1 Fe gxxyz 64 0.082482 1 Fe fxyz
116 -0.080860 1 Fe gyyyz 118 -0.080860 1 Fe gyzzz
Vector 67 Occ=0.000000D+00 E= 6.482442D-01
MO Center= -5.3D-01, 5.4D-13, 8.1D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.002460 1 Fe fxyy 85 -2.002460 1 Fe fxzz
154 -0.327843 2 S dyy 156 0.327843 2 S dzz
73 -0.111270 1 Fe fxyy 75 0.111270 1 Fe fxzz
39 0.099567 1 Fe dyy 41 -0.099567 1 Fe dzz
148 -0.083121 2 S dyy 150 0.083121 2 S dzz
Vector 68 Occ=0.000000D+00 E= 7.364949D-01
MO Center= -1.0D+00, -2.2D-11, -1.2D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.113906 1 Fe dxz 32 3.113995 1 Fe dxz
50 -2.516983 1 Fe dxz 17 -1.854341 1 Fe pz
112 -1.497034 1 Fe gxyyz 114 -1.497036 1 Fe gxzzz
107 -1.453151 1 Fe gxxxz 20 1.371429 1 Fe pz
56 1.118633 1 Fe dxz 135 -1.077154 2 S pz
Vector 69 Occ=0.000000D+00 E= 7.364949D-01
MO Center= -1.0D+00, -2.3D-11, -1.4D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.113906 1 Fe dxy 31 3.113995 1 Fe dxy
49 -2.516983 1 Fe dxy 16 -1.854341 1 Fe py
111 -1.497036 1 Fe gxyyy 113 -1.497034 1 Fe gxyzz
106 -1.453151 1 Fe gxxxy 19 1.371429 1 Fe py
55 1.118633 1 Fe dxy 134 -1.077154 2 S py
Vector 70 Occ=0.000000D+00 E= 7.366889D-01
MO Center= -7.7D-01, 2.4D-11, 1.2D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.159479 1 Fe dyy 41 -2.159479 1 Fe dzz
33 1.612810 1 Fe dyy 35 -1.612810 1 Fe dzz
51 -1.015506 1 Fe dyy 53 1.015506 1 Fe dzz
115 -0.794462 1 Fe gyyyy 119 0.794462 1 Fe gzzzz
108 -0.765906 1 Fe gxxyy 110 0.765906 1 Fe gxxzz
Vector 71 Occ=0.000000D+00 E= 7.367100D-01
MO Center= -7.7D-01, 2.2D-11, 1.3D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.318925 1 Fe dyz 34 3.225584 1 Fe dyz
52 -2.030990 1 Fe dyz 116 -1.588907 1 Fe gyyyz
118 -1.588907 1 Fe gyzzz 109 -1.531780 1 Fe gxxyz
46 0.889232 1 Fe dyz 58 0.677024 1 Fe dyz
94 -0.419873 1 Fe gxxyz 101 -0.406917 1 Fe gyyyz
Vector 72 Occ=0.000000D+00 E= 8.261390D-01
MO Center= -1.0D+00, 7.9D-13, 1.4D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.430205 1 Fe px 132 -8.996114 2 S s
7 7.602559 1 Fe s 18 -6.876102 1 Fe px
24 3.869612 1 Fe px 48 3.235477 1 Fe dxx
83 -2.459102 1 Fe fxyy 85 -2.459102 1 Fe fxzz
133 2.313655 2 S px 125 -1.823108 2 S s
Vector 73 Occ=0.000000D+00 E= 8.981308D-01
MO Center= -7.5D-02, -1.2D-14, 2.3D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.709742 1 Fe fxxz 38 1.830489 1 Fe dxz
17 1.724491 1 Fe pz 153 1.574830 2 S dxz
32 1.411170 1 Fe dxz 87 -0.946930 1 Fe fyyz
89 -0.946899 1 Fe fzzz 144 -0.899499 2 S pz
107 -0.691235 1 Fe gxxxz 20 -0.686431 1 Fe pz
Vector 74 Occ=0.000000D+00 E= 8.981308D-01
MO Center= -7.5D-02, 8.8D-13, 1.8D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.709742 1 Fe fxxy 37 1.830489 1 Fe dxy
16 1.724491 1 Fe py 152 1.574830 2 S dxy
31 1.411170 1 Fe dxy 86 -0.946899 1 Fe fyyy
88 -0.946930 1 Fe fyzz 143 -0.899499 2 S py
106 -0.691235 1 Fe gxxxy 19 -0.686431 1 Fe py
Vector 75 Occ=0.000000D+00 E= 9.413313D-01
MO Center= -7.5D-01, -1.1D-12, -3.8D-13, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.534776 1 Fe s 5 11.102112 1 Fe s
36 -9.357327 1 Fe dxx 39 -9.111847 1 Fe dyy
41 -9.111847 1 Fe dzz 48 -8.753851 1 Fe dxx
51 -8.106879 1 Fe dyy 53 -8.106879 1 Fe dzz
30 -7.918667 1 Fe dxx 33 -7.764075 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.226039D+00
MO Center= -4.6D-02, -2.8D-13, -3.2D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 16.015322 1 Fe px 15 -7.780180 1 Fe px
125 -4.886725 2 S s 5 4.089042 1 Fe s
83 -4.072719 1 Fe fxyy 85 -4.072719 1 Fe fxzz
39 -3.443038 1 Fe dyy 41 -3.443038 1 Fe dzz
6 -2.702896 1 Fe s 33 -2.669735 1 Fe dyy
Vector 77 Occ=0.000000D+00 E= 1.286171D+00
MO Center= 1.4D-01, -7.4D-13, -5.4D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 28.941635 1 Fe px 15 -24.400066 1 Fe px
125 8.481469 2 S s 132 -5.269645 2 S s
80 -4.637178 1 Fe fxxx 7 3.222833 1 Fe s
83 -2.702202 1 Fe fxyy 85 -2.702202 1 Fe fxzz
154 -2.438205 2 S dyy 156 -2.438205 2 S dzz
Vector 78 Occ=0.000000D+00 E= 1.313289D+00
MO Center= -7.4D-01, 1.1D-13, 2.3D-12, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 35.775860 1 Fe pz 17 -26.199022 1 Fe pz
82 -5.562137 1 Fe fxxz 87 -5.352632 1 Fe fyyz
89 -5.352646 1 Fe fzzz 14 2.402989 1 Fe pz
23 -1.630023 1 Fe pz 26 -1.436156 1 Fe pz
77 -1.221581 1 Fe fyyz 79 -1.221596 1 Fe fzzz
Vector 79 Occ=0.000000D+00 E= 1.313289D+00
MO Center= -7.4D-01, 2.6D-12, 2.7D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.775860 1 Fe py 16 -26.199022 1 Fe py
81 -5.562137 1 Fe fxxy 86 -5.352646 1 Fe fyyy
88 -5.352632 1 Fe fyzz 13 2.402989 1 Fe py
22 -1.630023 1 Fe py 25 -1.436156 1 Fe py
76 -1.221596 1 Fe fyyy 78 -1.221581 1 Fe fyzz
Vector 80 Occ=0.000000D+00 E= 1.461674D+00
MO Center= 6.9D-01, -2.6D-12, -2.3D-12, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.943747 1 Fe px 132 13.358115 2 S s
7 -12.793013 1 Fe s 125 -12.216120 2 S s
15 -6.770229 1 Fe px 24 -6.466055 1 Fe px
80 -5.914530 1 Fe fxxx 151 4.957855 2 S dxx
83 -3.637547 1 Fe fxyy 85 -3.637547 1 Fe fxzz
Vector 81 Occ=0.000000D+00 E= 1.552105D+00
MO Center= 1.3D+00, 1.2D-12, 5.4D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.114160 2 S pz 138 -1.760738 2 S pz
144 -1.666021 2 S pz 20 1.556327 1 Fe pz
135 1.216247 2 S pz 82 -1.104351 1 Fe fxxz
17 -0.856359 1 Fe pz 38 -0.731294 1 Fe dxz
32 -0.579368 1 Fe dxz 140 0.555594 2 S py
Vector 82 Occ=0.000000D+00 E= 1.552105D+00
MO Center= 1.3D+00, 3.3D-12, -1.2D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.114160 2 S py 137 -1.760738 2 S py
143 -1.666021 2 S py 19 1.556327 1 Fe py
134 1.216247 2 S py 81 -1.104351 1 Fe fxxy
16 -0.856359 1 Fe py 37 -0.731294 1 Fe dxy
31 -0.579368 1 Fe dxy 141 -0.555594 2 S pz
Vector 83 Occ=0.000000D+00 E= 1.882853D+00
MO Center= 9.5D-01, -4.9D-13, -4.3D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.753928 2 S px 80 3.309273 1 Fe fxxx
151 -2.917392 2 S dxx 30 2.808741 1 Fe dxx
5 2.770787 1 Fe s 36 2.768955 1 Fe dxx
39 -2.634650 1 Fe dyy 41 -2.634650 1 Fe dzz
6 -2.260040 1 Fe s 136 -1.960190 2 S px
Vector 84 Occ=0.000000D+00 E= 1.968122D+00
MO Center= 1.3D+00, 4.1D-13, 3.0D-13, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.913754 2 S dyz 155 -1.244640 2 S dyz
109 -0.379708 1 Fe gxxyz 84 0.366587 1 Fe fxyz
74 0.298828 1 Fe fxyz 52 0.155959 1 Fe dyz
34 0.116551 1 Fe dyz 40 0.075550 1 Fe dyz
116 -0.043099 1 Fe gyyyz 118 -0.043099 1 Fe gyzzz
Vector 85 Occ=0.000000D+00 E= 1.968122D+00
MO Center= 1.3D+00, 4.2D-13, 3.1D-13, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.956877 2 S dyy 150 -0.956877 2 S dzz
154 -0.622320 2 S dyy 156 0.622320 2 S dzz
108 -0.189853 1 Fe gxxyy 110 0.189853 1 Fe gxxzz
83 0.183294 1 Fe fxyy 85 -0.183294 1 Fe fxzz
73 0.149412 1 Fe fxyy 75 -0.149412 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.071611D+00
MO Center= 3.0D-01, -3.3D-13, -2.0D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 9.714230 1 Fe dxx 30 9.000270 1 Fe dxx
5 -8.668363 1 Fe s 7 -7.198852 1 Fe s
18 7.142381 1 Fe px 39 7.168088 1 Fe dyy
41 7.168088 1 Fe dzz 33 6.771743 1 Fe dyy
35 6.771743 1 Fe dzz 125 -5.018745 2 S s
Vector 87 Occ=0.000000D+00 E= 2.111367D+00
MO Center= 1.3D+00, 4.6D-13, 1.3D-12, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.837091 2 S dxz 153 -1.827100 2 S dxz
32 -1.195388 1 Fe dxz 38 -1.079198 1 Fe dxz
20 -0.688516 1 Fe pz 112 0.685695 1 Fe gxyyz
114 0.685691 1 Fe gxzzz 107 0.673233 1 Fe gxxxz
82 -0.638342 1 Fe fxxz 146 0.628779 2 S dxy
Vector 88 Occ=0.000000D+00 E= 2.111367D+00
MO Center= 1.3D+00, 8.2D-13, -2.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.837091 2 S dxy 152 -1.827100 2 S dxy
31 -1.195388 1 Fe dxy 37 -1.079198 1 Fe dxy
19 -0.688516 1 Fe py 111 0.685691 1 Fe gxyyy
113 0.685695 1 Fe gxyzz 106 0.673233 1 Fe gxxxy
81 -0.638342 1 Fe fxxy 147 -0.628779 2 S dxz
Vector 89 Occ=0.000000D+00 E= 2.234015D+00
MO Center= -2.8D-02, -7.8D-14, 6.5D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.041365 1 Fe s 5 10.856117 1 Fe s
18 10.426723 1 Fe px 39 -8.510823 1 Fe dyy
41 -8.510823 1 Fe dzz 15 -7.923093 1 Fe px
36 -7.743615 1 Fe dxx 33 -7.518957 1 Fe dyy
35 -7.518957 1 Fe dzz 30 -7.194194 1 Fe dxx
Vector 90 Occ=0.000000D+00 E= 2.336999D+00
MO Center= -7.7D-01, 1.3D-13, 9.5D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.522162 1 Fe dyy 35 -2.522162 1 Fe dzz
108 -1.850379 1 Fe gxxyy 110 1.850379 1 Fe gxxzz
39 1.829802 1 Fe dyy 41 -1.829802 1 Fe dzz
115 -1.811222 1 Fe gyyyy 119 1.811222 1 Fe gzzzz
51 -0.555002 1 Fe dyy 53 0.555002 1 Fe dzz
Vector 91 Occ=0.000000D+00 E= 2.337009D+00
MO Center= -7.7D-01, 1.3D-13, 9.3D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.044353 1 Fe dyz 109 -3.700730 1 Fe gxxyz
40 3.659618 1 Fe dyz 116 -3.622461 1 Fe gyyyz
118 -3.622461 1 Fe gyzzz 52 -1.110020 1 Fe dyz
46 0.775550 1 Fe dyz 101 -0.629551 1 Fe gyyyz
103 -0.629551 1 Fe gyzzz 94 -0.623780 1 Fe gxxyz
Vector 92 Occ=0.000000D+00 E= 2.343885D+00
MO Center= -7.3D-01, 2.8D-13, 7.9D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.166804 1 Fe dxz 107 -3.892373 1 Fe gxxxz
38 3.859267 1 Fe dxz 112 -3.499624 1 Fe gxyyz
114 -3.499616 1 Fe gxzzz 50 -1.352600 1 Fe dxz
44 0.836976 1 Fe dxz 31 0.747043 1 Fe dxy
20 -0.675536 1 Fe pz 97 -0.656312 1 Fe gxyyz
Vector 93 Occ=0.000000D+00 E= 2.343885D+00
MO Center= -7.3D-01, 1.6D-13, 6.7D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.166804 1 Fe dxy 106 -3.892373 1 Fe gxxxy
37 3.859267 1 Fe dxy 111 -3.499616 1 Fe gxyyy
113 -3.499624 1 Fe gxyzz 49 -1.352600 1 Fe dxy
43 0.836976 1 Fe dxy 32 -0.747043 1 Fe dxz
19 -0.675536 1 Fe py 96 -0.656321 1 Fe gxyyy
Vector 94 Occ=0.000000D+00 E= 2.428608D+00
MO Center= -5.2D-01, 4.3D-13, 7.4D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.197887 1 Fe dyy 41 -4.197887 1 Fe dzz
5 4.009075 1 Fe s 33 -3.986311 1 Fe dyy
35 -3.986311 1 Fe dzz 132 3.819226 2 S s
18 3.020629 1 Fe px 105 -2.841160 1 Fe gxxxx
30 2.761461 1 Fe dxx 139 2.369682 2 S px
Vector 95 Occ=0.000000D+00 E= 2.447288D+00
MO Center= -6.9D-01, -1.4D-13, -4.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.525864 1 Fe fxyz 84 -2.472138 1 Fe fxyz
109 0.343152 1 Fe gxxyz 155 0.280016 2 S dyz
34 -0.268103 1 Fe dyz 64 0.221169 1 Fe fxyz
40 -0.192713 1 Fe dyz 116 0.179816 1 Fe gyyyz
118 0.179816 1 Fe gyzzz 149 -0.174588 2 S dyz
Vector 96 Occ=0.000000D+00 E= 2.447293D+00
MO Center= -6.9D-01, -1.2D-13, -4.7D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.262938 1 Fe fxyy 75 -2.262938 1 Fe fxzz
83 -1.236073 1 Fe fxyy 85 1.236073 1 Fe fxzz
108 0.171525 1 Fe gxxyy 110 -0.171525 1 Fe gxxzz
154 0.140008 2 S dyy 156 -0.140008 2 S dzz
33 -0.133992 1 Fe dyy 35 0.133992 1 Fe dzz
Vector 97 Occ=0.000000D+00 E= 2.453612D+00
MO Center= -7.5D-01, -1.9D-13, -8.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.591115 1 Fe fyyz 87 -1.324611 1 Fe fyyz
78 -0.967931 1 Fe fyzz 79 -0.863763 1 Fe fzzz
88 0.494819 1 Fe fyzz 89 0.441512 1 Fe fzzz
76 0.322666 1 Fe fyyy 86 -0.164930 1 Fe fyyy
67 0.125470 1 Fe fyyz 112 -0.123061 1 Fe gxyyz
Vector 98 Occ=0.000000D+00 E= 2.453612D+00
MO Center= -7.5D-01, -1.9D-13, -8.5D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.591115 1 Fe fyzz 88 -1.324611 1 Fe fyzz
77 0.967931 1 Fe fyyz 76 -0.863763 1 Fe fyyy
87 -0.494819 1 Fe fyyz 86 0.441512 1 Fe fyyy
79 -0.322666 1 Fe fzzz 89 0.164930 1 Fe fzzz
68 0.125470 1 Fe fyzz 113 -0.123061 1 Fe gxyzz
Vector 99 Occ=0.000000D+00 E= 2.503733D+00
MO Center= -6.8D-01, -6.0D-13, -4.7D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.293436 1 Fe fxxy 72 1.870313 1 Fe fxxz
81 -1.473040 1 Fe fxxy 82 -1.201274 1 Fe fxxz
76 -0.533739 1 Fe fyyy 78 -0.533803 1 Fe fyzz
106 0.498764 1 Fe gxxxy 86 0.460653 1 Fe fyyy
88 0.460686 1 Fe fyzz 77 -0.435320 1 Fe fyyz
Vector 100 Occ=0.000000D+00 E= 2.503733D+00
MO Center= -6.8D-01, 1.6D-13, -3.9D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.293436 1 Fe fxxz 71 -1.870313 1 Fe fxxy
82 -1.473040 1 Fe fxxz 81 1.201274 1 Fe fxxy
77 -0.533803 1 Fe fyyz 79 -0.533739 1 Fe fzzz
107 0.498764 1 Fe gxxxz 87 0.460686 1 Fe fyyz
89 0.460653 1 Fe fzzz 76 0.435268 1 Fe fyyy
Vector 101 Occ=0.000000D+00 E= 2.581708D+00
MO Center= -7.5D-01, 1.5D-13, 1.5D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.058828 1 Fe px 18 -5.661164 1 Fe px
125 -2.331446 2 S s 73 1.772000 1 Fe fxyy
75 1.772000 1 Fe fxzz 83 -1.680057 1 Fe fxyy
85 -1.680057 1 Fe fxzz 30 -1.609682 1 Fe dxx
36 -1.459484 1 Fe dxx 48 1.443417 1 Fe dxx
Vector 102 Occ=0.000000D+00 E= 3.060546D+00
MO Center= -7.3D-01, -2.1D-14, -1.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.604050 1 Fe gxyyz 114 -2.201347 1 Fe gxzzz
97 -0.683960 1 Fe gxyyz 113 0.306467 1 Fe gxyzz
99 0.227990 1 Fe gxzzz 111 -0.102155 1 Fe gxyyy
77 0.054877 1 Fe fyyz 98 -0.031740 1 Fe gxyzz
Vector 103 Occ=0.000000D+00 E= 3.060546D+00
MO Center= -7.3D-01, -2.0D-14, -1.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.604050 1 Fe gxyzz 111 -2.201347 1 Fe gxyyy
98 -0.683960 1 Fe gxyzz 112 -0.306467 1 Fe gxyyz
96 0.227990 1 Fe gxyyy 114 0.102155 1 Fe gxzzz
78 0.054877 1 Fe fyzz 97 0.031740 1 Fe gxyyz
Vector 104 Occ=0.000000D+00 E= 3.064392D+00
MO Center= -7.2D-01, -8.6D-14, -1.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.526757 1 Fe gxxyy 110 -3.526757 1 Fe gxxzz
115 -0.603743 1 Fe gyyyy 119 0.603743 1 Fe gzzzz
93 -0.368751 1 Fe gxxyy 95 0.368751 1 Fe gxxzz
154 -0.108258 2 S dyy 156 0.108258 2 S dzz
83 0.081012 1 Fe fxyy 85 -0.081012 1 Fe fxzz
Vector 105 Occ=0.000000D+00 E= 3.064393D+00
MO Center= -7.2D-01, -9.0D-14, -1.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.053544 1 Fe gxxyz 116 -1.207470 1 Fe gyyyz
118 -1.207470 1 Fe gyzzz 94 -0.737528 1 Fe gxxyz
155 -0.216517 2 S dyz 84 0.162032 1 Fe fxyz
149 0.130104 2 S dyz 101 0.118940 1 Fe gyyyz
103 0.118940 1 Fe gyzzz 74 -0.104325 1 Fe fxyz
Vector 106 Occ=0.000000D+00 E= 3.083612D+00
MO Center= -7.4D-01, -3.1D-14, -2.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.116771 1 Fe gyyyz 118 -3.116771 1 Fe gyzzz
101 -0.321947 1 Fe gyyyz 103 0.321947 1 Fe gyzzz
Vector 107 Occ=0.000000D+00 E= 3.083612D+00
MO Center= -7.4D-01, -3.2D-14, -2.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.673662 1 Fe gyyzz 115 -0.779940 1 Fe gyyyy
119 -0.779940 1 Fe gzzzz 102 -0.483123 1 Fe gyyzz
100 0.080386 1 Fe gyyyy 104 0.080386 1 Fe gzzzz
4 -0.045542 1 Fe s
Vector 108 Occ=0.000000D+00 E= 3.168899D+00
MO Center= -7.0D-01, 1.0D-14, -2.4D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.270048 1 Fe pz 17 -28.277693 1 Fe pz
87 -3.077831 1 Fe fyyz 89 -3.077850 1 Fe fzzz
107 2.576291 1 Fe gxxxz 112 -2.544845 1 Fe gxyyz
114 -2.544814 1 Fe gxzzz 72 -2.217920 1 Fe fxxz
14 2.076937 1 Fe pz 82 -2.074224 1 Fe fxxz
Vector 109 Occ=0.000000D+00 E= 3.168899D+00
MO Center= -7.0D-01, -1.3D-14, -7.6D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.270048 1 Fe py 16 -28.277693 1 Fe py
86 -3.077850 1 Fe fyyy 88 -3.077831 1 Fe fyzz
106 2.576291 1 Fe gxxxy 111 -2.544814 1 Fe gxyyy
113 -2.544845 1 Fe gxyzz 71 -2.217920 1 Fe fxxy
13 2.076937 1 Fe py 81 -2.074224 1 Fe fxxy
Vector 110 Occ=0.000000D+00 E= 3.223367D+00
MO Center= -7.6D-01, 7.0D-15, -2.3D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 62.495313 1 Fe pz 17 -52.058821 1 Fe pz
82 -5.826419 1 Fe fxxz 87 -5.161507 1 Fe fyyz
89 -5.161531 1 Fe fzzz 14 3.557302 1 Fe pz
77 -3.138258 1 Fe fyyz 79 -3.138236 1 Fe fzzz
23 -2.918832 1 Fe pz 72 -2.796309 1 Fe fxxz
Vector 111 Occ=0.000000D+00 E= 3.223367D+00
MO Center= -7.6D-01, 2.9D-13, -5.0D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 62.495313 1 Fe py 16 -52.058821 1 Fe py
81 -5.826419 1 Fe fxxy 86 -5.161531 1 Fe fyyy
88 -5.161507 1 Fe fyzz 13 3.557302 1 Fe py
76 -3.138236 1 Fe fyyy 78 -3.138258 1 Fe fyzz
22 -2.918832 1 Fe py 71 -2.796309 1 Fe fxxy
Vector 112 Occ=0.000000D+00 E= 3.286977D+00
MO Center= -6.6D-01, 2.1D-13, 3.3D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 69.680639 1 Fe px 15 -57.031292 1 Fe px
80 -6.845747 1 Fe fxxx 83 -6.333041 1 Fe fxyy
85 -6.333041 1 Fe fxzz 12 4.164779 1 Fe px
70 -3.528938 1 Fe fxxx 21 -3.427439 1 Fe px
73 -3.408037 1 Fe fxyy 75 -3.408037 1 Fe fxzz
Vector 113 Occ=0.000000D+00 E= 3.533979D+00
MO Center= -2.9D-01, 2.5D-14, -2.7D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.873542 1 Fe px 15 -8.668369 1 Fe px
7 -4.608598 1 Fe s 132 4.340259 2 S s
108 4.011128 1 Fe gxxyy 110 4.011128 1 Fe gxxzz
80 -3.931385 1 Fe fxxx 125 -3.399388 2 S s
151 3.227098 2 S dxx 30 -2.786798 1 Fe dxx
Vector 114 Occ=0.000000D+00 E= 3.876295D+00
MO Center= 9.0D-01, 1.9D-14, 1.5D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.871370 1 Fe px 125 -9.996258 2 S s
15 -7.147353 1 Fe px 124 -7.162018 2 S s
132 6.288054 2 S s 7 -5.470272 1 Fe s
154 3.628651 2 S dyy 156 3.628651 2 S dzz
151 3.133344 2 S dxx 123 3.039402 2 S s
Vector 115 Occ=0.000000D+00 E= 4.996776D+00
MO Center= -7.7D-01, -7.2D-14, 3.8D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.380713 1 Fe s 36 8.313921 1 Fe dxx
39 7.785915 1 Fe dyy 41 7.785915 1 Fe dzz
30 7.560078 1 Fe dxx 33 7.058872 1 Fe dyy
35 7.058872 1 Fe dzz 48 5.318736 1 Fe dxx
51 5.150666 1 Fe dyy 53 5.150666 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.598384D+00
MO Center= -7.4D-01, 4.8D-14, 2.1D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.691165 1 Fe gxxyy 110 -1.691165 1 Fe gxxzz
115 1.692782 1 Fe gyyyy 119 -1.692782 1 Fe gzzzz
33 -1.347411 1 Fe dyy 35 1.347411 1 Fe dzz
45 1.036803 1 Fe dyy 47 -1.036803 1 Fe dzz
39 -1.011700 1 Fe dyy 41 1.011700 1 Fe dzz
Vector 117 Occ=0.000000D+00 E= 6.598391D+00
MO Center= -7.4D-01, 5.3D-14, 2.0D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.382338 1 Fe gxxyz 116 3.385567 1 Fe gyyyz
118 3.385567 1 Fe gyzzz 34 -2.694830 1 Fe dyz
46 2.073618 1 Fe dyz 40 -2.023397 1 Fe dyz
52 0.526578 1 Fe dyz 94 -0.270356 1 Fe gxxyz
101 -0.253123 1 Fe gyyyz 103 -0.253123 1 Fe gyzzz
Vector 118 Occ=0.000000D+00 E= 6.605032D+00
MO Center= -7.4D-01, 1.3D-13, 9.9D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.544899 1 Fe gxyyz 114 2.544899 1 Fe gxzzz
107 2.467027 1 Fe gxxxz 111 2.428320 1 Fe gxyyy
113 2.428320 1 Fe gxyzz 106 2.354015 1 Fe gxxxy
32 -2.062449 1 Fe dxz 31 -1.967971 1 Fe dxy
38 -1.599710 1 Fe dxz 37 -1.526429 1 Fe dxy
Vector 119 Occ=0.000000D+00 E= 6.605032D+00
MO Center= -7.4D-01, 1.3D-14, -2.4D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.544899 1 Fe gxyyy 113 2.544899 1 Fe gxyzz
106 2.467027 1 Fe gxxxy 112 -2.428320 1 Fe gxyyz
114 -2.428320 1 Fe gxzzz 107 -2.354015 1 Fe gxxxz
31 -2.062449 1 Fe dxy 32 1.967971 1 Fe dxz
37 -1.599710 1 Fe dxy 38 1.526429 1 Fe dxz
Vector 120 Occ=0.000000D+00 E= 6.708261D+00
MO Center= -7.0D-01, 5.3D-14, 1.4D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.578930 1 Fe px 105 -2.301593 1 Fe gxxxx
117 2.204794 1 Fe gyyzz 18 -2.189576 1 Fe px
30 2.139274 1 Fe dxx 36 1.780358 1 Fe dxx
108 -1.499505 1 Fe gxxyy 110 -1.499505 1 Fe gxxzz
132 1.446758 2 S s 33 -1.353855 1 Fe dyy
Vector 121 Occ=0.000000D+00 E= 7.131721D+00
MO Center= -7.4D-01, -4.7D-14, -2.3D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.022229 1 Fe pz 14 9.711091 1 Fe pz
72 -8.075565 1 Fe fxxz 77 -8.079562 1 Fe fyyz
79 -8.079554 1 Fe fzzz 23 6.947600 1 Fe pz
82 -4.916170 1 Fe fxxz 87 -4.888645 1 Fe fyyz
89 -4.888653 1 Fe fzzz 17 1.795734 1 Fe pz
Vector 122 Occ=0.000000D+00 E= 7.131721D+00
MO Center= -7.4D-01, -2.7D-14, -1.4D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.022229 1 Fe py 13 9.711091 1 Fe py
71 -8.075565 1 Fe fxxy 76 -8.079554 1 Fe fyyy
78 -8.079562 1 Fe fyzz 22 6.947600 1 Fe py
81 -4.916170 1 Fe fxxy 86 -4.888653 1 Fe fyyy
88 -4.888645 1 Fe fyzz 16 1.795734 1 Fe py
Vector 123 Occ=0.000000D+00 E= 7.218256D+00
MO Center= -7.9D-01, -5.1D-14, -1.1D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.892150 1 Fe px 12 10.208558 1 Fe px
70 -8.353621 1 Fe fxxx 73 -8.338178 1 Fe fxyy
75 -8.338178 1 Fe fxzz 21 6.792992 1 Fe px
80 -5.630841 1 Fe fxxx 83 -5.533651 1 Fe fxyy
85 -5.533651 1 Fe fxzz 7 -2.270313 1 Fe s
Vector 124 Occ=0.000000D+00 E= 8.741640D+00
MO Center= -7.4D-01, 2.0D-15, 3.5D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.189583 1 Fe fxyz 74 -2.156244 1 Fe fxyz
84 0.878125 1 Fe fxyz 155 -0.064181 2 S dyz
Vector 125 Occ=0.000000D+00 E= 8.741699D+00
MO Center= -7.4D-01, 1.9D-15, 3.4D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094792 1 Fe fxyy 65 -2.094792 1 Fe fxzz
73 -1.078117 1 Fe fxyy 75 1.078117 1 Fe fxzz
83 0.439060 1 Fe fxyy 85 -0.439060 1 Fe fxzz
154 -0.032089 2 S dyy 156 0.032089 2 S dzz
Vector 126 Occ=0.000000D+00 E= 8.747344D+00
MO Center= -7.4D-01, 2.4D-14, 9.2D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.562196 1 Fe fyzz 78 -1.306163 1 Fe fyzz
66 -0.854687 1 Fe fyyy 88 0.509950 1 Fe fyzz
76 0.435741 1 Fe fyyy 86 -0.170147 1 Fe fyyy
67 -0.093984 1 Fe fyyz 98 -0.080050 1 Fe gxyzz
77 0.047911 1 Fe fyyz 113 0.031830 1 Fe gxyzz
Vector 127 Occ=0.000000D+00 E= 8.747344D+00
MO Center= -7.4D-01, 2.4D-14, 9.3D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.562196 1 Fe fyyz 77 -1.306163 1 Fe fyyz
69 -0.854687 1 Fe fzzz 87 0.509950 1 Fe fyyz
79 0.435741 1 Fe fzzz 89 -0.170147 1 Fe fzzz
68 0.093984 1 Fe fyzz 97 -0.080050 1 Fe gxyyz
78 -0.047911 1 Fe fyzz 112 0.031830 1 Fe gxyyz
Vector 128 Occ=0.000000D+00 E= 8.793679D+00
MO Center= -7.3D-01, 8.4D-15, 3.5D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.008963 1 Fe fxxy 62 1.727607 1 Fe fxxz
71 -1.070885 1 Fe fxxy 72 -0.920907 1 Fe fxxz
81 0.558674 1 Fe fxxy 66 -0.503106 1 Fe fyyy
68 -0.504926 1 Fe fyzz 82 0.480432 1 Fe fxxz
67 -0.434211 1 Fe fyyz 69 -0.432646 1 Fe fzzz
Vector 129 Occ=0.000000D+00 E= 8.793679D+00
MO Center= -7.3D-01, 8.2D-15, 4.7D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.008963 1 Fe fxxz 61 -1.727607 1 Fe fxxy
72 -1.070885 1 Fe fxxz 71 0.920907 1 Fe fxxy
82 0.558674 1 Fe fxxz 67 -0.504926 1 Fe fyyz
69 -0.503106 1 Fe fzzz 81 -0.480432 1 Fe fxxy
66 0.432646 1 Fe fyyy 68 0.434211 1 Fe fyzz
Vector 130 Occ=0.000000D+00 E= 8.849746D+00
MO Center= -7.2D-01, 1.2D-14, 4.2D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.154551 1 Fe px 18 -1.792933 1 Fe px
63 -1.628305 1 Fe fxyy 65 -1.628305 1 Fe fxzz
60 1.081392 1 Fe fxxx 73 0.949154 1 Fe fxyy
75 0.949154 1 Fe fxzz 132 -0.748489 2 S s
7 0.591889 1 Fe s 70 -0.574128 1 Fe fxxx
Vector 131 Occ=0.000000D+00 E= 9.426511D+00
MO Center= -7.4D-01, -4.7D-15, -5.7D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.367948 1 Fe gxyzz 113 -3.342175 1 Fe gxyzz
96 -2.450261 1 Fe gxyyy 111 1.111148 1 Fe gxyyy
97 -0.479601 1 Fe gxyyz 112 0.217552 1 Fe gxyyz
99 0.159494 1 Fe gxzzz 114 -0.072328 1 Fe gxzzz
68 0.027960 1 Fe fyzz
Vector 132 Occ=0.000000D+00 E= 9.426511D+00
MO Center= -7.4D-01, -4.1D-15, -5.7D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.367948 1 Fe gxyyz 112 -3.342175 1 Fe gxyyz
99 -2.450261 1 Fe gxzzz 114 1.111148 1 Fe gxzzz
98 0.479601 1 Fe gxyzz 113 -0.217552 1 Fe gxyzz
96 -0.159494 1 Fe gxyyy 111 0.072328 1 Fe gxyyy
67 0.027960 1 Fe fyyz
Vector 133 Occ=0.000000D+00 E= 9.438377D+00
MO Center= -7.4D-01, -2.9D-14, -1.1D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.478894 1 Fe gyyyz 103 -3.478894 1 Fe gyzzz
116 -1.578636 1 Fe gyyyz 118 1.578636 1 Fe gyzzz
Vector 134 Occ=0.000000D+00 E= 9.438399D+00
MO Center= -7.4D-01, -2.8D-14, -1.1D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.218824 1 Fe gyyzz 117 -2.366032 1 Fe gyyzz
100 -0.869482 1 Fe gyyyy 104 -0.869482 1 Fe gzzzz
115 0.395619 1 Fe gyyyy 119 0.395619 1 Fe gzzzz
4 0.039453 1 Fe s
Vector 135 Occ=0.000000D+00 E= 9.439073D+00
MO Center= -7.4D-01, -1.3D-14, -4.3D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.946467 1 Fe gxxyy 95 -3.946467 1 Fe gxxzz
108 -1.794100 1 Fe gxxyy 110 1.794100 1 Fe gxxzz
100 -0.658363 1 Fe gyyyy 104 0.658363 1 Fe gzzzz
115 0.302204 1 Fe gyyyy 119 -0.302204 1 Fe gzzzz
154 0.031087 2 S dyy 156 -0.031087 2 S dzz
Vector 136 Occ=0.000000D+00 E= 9.439373D+00
MO Center= -7.4D-01, -1.3D-14, -4.2D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.892911 1 Fe gxxyz 109 -3.588189 1 Fe gxxyz
101 -1.316747 1 Fe gyyyz 103 -1.316747 1 Fe gyzzz
116 0.604392 1 Fe gyyyz 118 0.604392 1 Fe gyzzz
155 0.062171 2 S dyz 84 -0.043490 1 Fe fxyz
74 0.025641 1 Fe fxyz
Vector 137 Occ=0.000000D+00 E= 9.503344D+00
MO Center= -7.4D-01, -4.9D-14, -4.0D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.212060 1 Fe gxxxy 96 -2.475277 1 Fe gxyyy
98 -2.462321 1 Fe gxyzz 92 1.829171 1 Fe gxxxz
106 -1.464098 1 Fe gxxxy 99 -1.409596 1 Fe gxzzz
97 -1.402218 1 Fe gxyyz 111 1.250291 1 Fe gxyyy
113 1.244424 1 Fe gxyzz 107 -0.833760 1 Fe gxxxz
Vector 138 Occ=0.000000D+00 E= 9.503344D+00
MO Center= -7.4D-01, 2.3D-14, -5.3D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.212060 1 Fe gxxxz 99 -2.475277 1 Fe gxzzz
97 -2.462321 1 Fe gxyyz 91 -1.829171 1 Fe gxxxy
107 -1.464098 1 Fe gxxxz 96 1.409596 1 Fe gxyyy
98 1.402218 1 Fe gxyzz 112 1.244424 1 Fe gxyyz
114 1.250291 1 Fe gxzzz 106 0.833760 1 Fe gxxxy
Vector 139 Occ=0.000000D+00 E= 9.693335D+00
MO Center= -7.4D-01, -2.5D-15, -2.9D-14, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.807719 1 Fe gxxyy 95 3.807719 1 Fe gxxzz
15 2.356460 1 Fe px 108 -2.313055 1 Fe gxxyy
110 -2.313055 1 Fe gxxzz 18 -2.044071 1 Fe px
80 1.126278 1 Fe fxxx 139 1.102708 2 S px
90 -1.085056 1 Fe gxxxx 36 0.981580 1 Fe dxx
Vector 140 Occ=0.000000D+00 E= 1.108131D+01
MO Center= -7.5D-01, -2.5D-14, -1.0D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.834902 1 Fe s 3 7.889495 1 Fe s
48 6.964724 1 Fe dxx 51 6.857638 1 Fe dyy
53 6.857638 1 Fe dzz 102 -6.353577 1 Fe gyyzz
93 -6.188412 1 Fe gxxyy 95 -6.188412 1 Fe gxxzz
108 -5.827907 1 Fe gxxyy 110 -5.827907 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.217853D+01
MO Center= 1.3D+00, 5.4D-15, 1.1D-14, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.198257 2 S s 125 4.754379 2 S s
132 -3.292438 2 S s 122 -3.191745 2 S s
7 2.704232 1 Fe s 145 -2.501892 2 S dxx
148 -2.504581 2 S dyy 150 -2.504581 2 S dzz
151 -2.015138 2 S dxx 154 -2.001493 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.718857D+01
MO Center= 1.3D+00, 7.3D-15, 5.7D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.119582 2 S py 127 -0.985196 2 S py
131 0.801621 2 S pz 137 -0.782042 2 S py
128 -0.705401 2 S pz 138 -0.559942 2 S pz
140 0.507363 2 S py 43 -0.458259 1 Fe dxy
31 0.416869 1 Fe dxy 141 0.363272 2 S pz
Vector 143 Occ=0.000000D+00 E= 1.718857D+01
MO Center= 1.3D+00, 1.9D-15, -7.1D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.119582 2 S pz 128 -0.985196 2 S pz
130 -0.801621 2 S py 138 -0.782042 2 S pz
127 0.705401 2 S py 137 0.559942 2 S py
141 0.507363 2 S pz 44 -0.458259 1 Fe dxz
32 0.416869 1 Fe dxz 140 -0.363272 2 S py
Vector 144 Occ=0.000000D+00 E= 1.739745D+01
MO Center= 1.2D+00, 1.2D-15, 6.6D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.282244 1 Fe dxx 42 -2.367455 1 Fe dxx
3 -1.957158 1 Fe s 5 -1.854801 1 Fe s
90 -1.635006 1 Fe gxxxx 15 -1.444787 1 Fe px
129 -1.363067 2 S px 7 -1.252621 1 Fe s
102 1.211901 1 Fe gyyzz 18 1.182826 1 Fe px
Vector 145 Occ=0.000000D+00 E= 1.832510D+01
MO Center= -7.5D-01, 2.0D-14, 2.1D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.305517 1 Fe pz 14 9.235018 1 Fe pz
72 -4.378127 1 Fe fxxz 77 -4.379147 1 Fe fyyz
79 -4.379147 1 Fe fzzz 17 -4.219369 1 Fe pz
62 -3.267793 1 Fe fxxz 67 -3.266150 1 Fe fyyz
69 -3.266149 1 Fe fzzz 23 2.494251 1 Fe pz
Vector 146 Occ=0.000000D+00 E= 1.832510D+01
MO Center= -7.5D-01, 1.9D-13, 3.5D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.305517 1 Fe py 13 9.235018 1 Fe py
71 -4.378127 1 Fe fxxy 76 -4.379147 1 Fe fyyy
78 -4.379147 1 Fe fyzz 16 -4.219369 1 Fe py
61 -3.267793 1 Fe fxxy 66 -3.266149 1 Fe fyyy
68 -3.266150 1 Fe fyzz 22 2.494251 1 Fe py
Vector 147 Occ=0.000000D+00 E= 1.839711D+01
MO Center= -7.6D-01, 3.4D-14, 4.5D-14, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.049053 1 Fe px 12 9.481953 1 Fe px
70 -4.536156 1 Fe fxxx 73 -4.512970 1 Fe fxyy
75 -4.512970 1 Fe fxzz 15 -4.252268 1 Fe px
60 -3.258166 1 Fe fxxx 63 -3.260730 1 Fe fxyy
65 -3.260730 1 Fe fxzz 83 -2.720550 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.879061D+01
MO Center= -7.4D-01, -1.7D-14, -3.8D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.002618 1 Fe dyz 46 -14.867371 1 Fe dyz
94 -12.010287 1 Fe gxxyz 101 -12.009195 1 Fe gyyyz
103 -12.009195 1 Fe gyzzz 109 -9.589432 1 Fe gxxyz
116 -9.592487 1 Fe gyyyz 118 -9.592487 1 Fe gyzzz
40 -2.279910 1 Fe dyz 52 -0.665171 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.879062D+01
MO Center= -7.4D-01, -3.5D-14, -3.6D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.001311 1 Fe dyy 35 -9.001311 1 Fe dzz
45 -7.433686 1 Fe dyy 47 7.433686 1 Fe dzz
93 -6.005137 1 Fe gxxyy 95 6.005137 1 Fe gxxzz
100 -6.004599 1 Fe gyyyy 104 6.004599 1 Fe gzzzz
108 -4.794720 1 Fe gxxyy 110 4.794720 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.888692D+01
MO Center= -7.3D-01, -5.0D-14, -2.7D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 16.448708 1 Fe dxy 43 -13.388790 1 Fe dxy
91 -10.892701 1 Fe gxxxy 96 -10.827679 1 Fe gxyyy
98 -10.827685 1 Fe gxyzz 111 -8.821489 1 Fe gxyyy
113 -8.821486 1 Fe gxyzz 106 -8.712413 1 Fe gxxxy
32 7.900673 1 Fe dxz 44 -6.430928 1 Fe dxz
Vector 151 Occ=0.000000D+00 E= 1.888692D+01
MO Center= -7.3D-01, 2.1D-14, -4.4D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 16.448708 1 Fe dxz 44 -13.388790 1 Fe dxz
92 -10.892701 1 Fe gxxxz 97 -10.827685 1 Fe gxyyz
99 -10.827679 1 Fe gxzzz 112 -8.821486 1 Fe gxyyz
114 -8.821489 1 Fe gxzzz 107 -8.712413 1 Fe gxxxz
31 -7.900673 1 Fe dxy 43 6.430928 1 Fe dxy
Vector 152 Occ=0.000000D+00 E= 1.914168D+01
MO Center= -7.6D-01, -1.7D-13, -1.7D-13, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.495060 1 Fe s 5 27.064319 1 Fe s
33 -26.810295 1 Fe dyy 35 -26.810295 1 Fe dzz
30 -24.079304 1 Fe dxx 6 18.036114 1 Fe s
7 12.640199 1 Fe s 45 11.901501 1 Fe dyy
47 11.901501 1 Fe dzz 4 -9.894326 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.945019D+01
MO Center= -5.8D-01, 6.9D-15, 1.3D-14, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 15.454835 1 Fe dxx 42 -10.173474 1 Fe dxx
90 -7.456970 1 Fe gxxxx 105 -6.589697 1 Fe gxxxx
3 -6.111983 1 Fe s 102 5.569381 1 Fe gyyzz
18 -5.460905 1 Fe px 108 -4.702562 1 Fe gxxyy
110 -4.702562 1 Fe gxxzz 93 -4.502354 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.128897D+01
MO Center= -7.5D-01, -5.0D-15, 6.7D-16, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.193381 1 Fe s 30 -44.339790 1 Fe dxx
33 -44.049145 1 Fe dyy 35 -44.049145 1 Fe dzz
5 36.217787 1 Fe s 2 29.185754 1 Fe s
4 -24.393506 1 Fe s 6 20.317032 1 Fe s
7 16.298612 1 Fe s 51 12.104965 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946231D+02
MO Center= 1.3D+00, -7.9D-17, -7.9D-17, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950276 2 S s 122 -1.741374 2 S s
120 -1.553784 2 S s 124 1.182516 2 S s
125 1.106977 2 S s 123 0.841331 2 S s
132 -0.783830 2 S s 7 0.691775 1 Fe s
145 -0.603559 2 S dxx 148 -0.603466 2 S dyy
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Fe -1.396879 0.000000 0.000000 -0.000886 0.000000 0.000000
2 S 2.451499 0.000000 0.000000 0.000886 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 16.42 |
----------------------------------------
| WALL | 0.04 | 17.24 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -1661.27323966 -3.0D-03 0.00089 0.00089 0.05055 0.08756 1268.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.03647 0.00089
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Fe aug-cc-pVTZ 25 119 8s7p5d3f2g
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
3.66D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1661.2732409898 2.00D-03 4.72D-04 1233.7
2 -1661.2732418931 2.91D-04 1.03D-04 1281.2
Total DFT energy = -1661.273241893057
One electron energy = -2500.940618127991
Coulomb energy = 812.211356555880
Exchange-Corr. energy = -80.753058305872
Nuclear repulsion energy = 108.209077984925
Numeric. integr. density = 40.999999993405
Total iterative time = 55.0s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566800D+02
MO Center= -7.4D-01, -2.4D-18, 7.6D-19, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987075 1 Fe s 2 -0.166797 1 Fe s
3 0.030503 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926961D+01
MO Center= 1.3D+00, 1.5D-16, 1.8D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654065 2 S s 120 0.411090 2 S s
Vector 3 Occ=1.000000D+00 E=-3.046614D+01
MO Center= -7.4D-01, 9.4D-15, 8.0D-15, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.975702 1 Fe s 1 0.178051 1 Fe s
5 0.064062 1 Fe s 4 -0.051965 1 Fe s
3 0.032794 1 Fe s 7 0.028561 1 Fe s
6 0.026264 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.629363D+01
MO Center= -7.4D-01, -1.6D-14, -7.8D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.910770 1 Fe py 11 0.413454 1 Fe pz
16 -0.053279 1 Fe py 19 0.044849 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.629363D+01
MO Center= -7.4D-01, 5.7D-15, -1.4D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.910770 1 Fe pz 10 -0.413454 1 Fe py
17 -0.053279 1 Fe pz 20 0.044849 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.627176D+01
MO Center= -7.4D-01, 5.5D-16, 4.8D-17, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000093 1 Fe px 15 -0.053978 1 Fe px
18 0.043817 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.249860D+00
MO Center= 1.3D+00, 1.7D-14, 3.9D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.586683 2 S s 122 0.524664 2 S s
121 -0.321498 2 S s 120 -0.119662 2 S s
124 0.029708 2 S s 125 0.026269 2 S s
Vector 8 Occ=1.000000D+00 E=-6.187825D+00
MO Center= 1.3D+00, -7.2D-15, -1.1D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.618779 2 S pz 130 0.345885 2 S py
128 0.329548 2 S pz 127 0.184211 2 S py
138 0.049593 2 S pz 137 0.027722 2 S py
Vector 9 Occ=1.000000D+00 E=-6.187825D+00
MO Center= 1.3D+00, 1.3D-14, -4.1D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.618779 2 S py 131 -0.345885 2 S pz
127 0.329548 2 S py 128 -0.184211 2 S pz
137 0.049593 2 S py 138 -0.027722 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.179408D+00
MO Center= 1.3D+00, 6.7D-15, 5.8D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708914 2 S px 126 0.377407 2 S px
136 0.057560 2 S px
Vector 11 Occ=1.000000D+00 E=-3.895022D+00
MO Center= -7.4D-01, 1.9D-15, 1.3D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.848112 1 Fe s 4 -0.243400 1 Fe s
6 -0.085428 1 Fe s 33 0.067279 1 Fe dyy
35 0.067279 1 Fe dzz 5 0.058716 1 Fe s
30 0.050399 1 Fe dxx 18 0.046489 1 Fe px
15 -0.044937 1 Fe px 2 -0.043252 1 Fe s
Vector 12 Occ=1.000000D+00 E=-2.671691D+00
MO Center= -7.4D-01, 1.1D-13, 5.7D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.999984 1 Fe py 19 0.176784 1 Fe py
16 -0.167251 1 Fe py 14 -0.126179 1 Fe pz
Vector 13 Occ=1.000000D+00 E=-2.671691D+00
MO Center= -7.4D-01, 9.2D-15, -2.0D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.999984 1 Fe pz 20 0.176784 1 Fe pz
17 -0.167251 1 Fe pz 13 0.126179 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.630148D+00
MO Center= -7.4D-01, 7.0D-15, 4.5D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.006297 1 Fe px 18 0.251089 1 Fe px
15 -0.235091 1 Fe px 21 -0.030672 1 Fe px
Vector 15 Occ=1.000000D+00 E=-9.488789D-01
MO Center= 1.1D+00, -2.6D-13, -1.7D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.703975 2 S s 123 -0.360112 2 S s
125 0.263363 2 S s 122 -0.216707 2 S s
30 0.164872 1 Fe dxx 18 0.140099 1 Fe px
121 0.100915 2 S s 15 -0.094748 1 Fe px
3 -0.064626 1 Fe s 12 -0.063784 1 Fe px
Vector 16 Occ=1.000000D+00 E=-6.815790D-01
MO Center= -7.4D-01, 1.1D-13, -1.8D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.681047 1 Fe dyz 52 0.073843 1 Fe dyz
40 -0.032962 1 Fe dyz 46 0.029302 1 Fe dyz
Vector 17 Occ=1.000000D+00 E=-6.815773D-01
MO Center= -7.4D-01, 1.2D-13, -6.0D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.840523 1 Fe dyy 35 -0.840523 1 Fe dzz
51 0.036922 1 Fe dyy 53 -0.036922 1 Fe dzz
Vector 18 Occ=1.000000D+00 E=-6.656193D-01
MO Center= -3.5D-01, -3.9D-13, -7.7D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.886870 1 Fe dxx 33 -0.428221 1 Fe dyy
35 -0.428221 1 Fe dzz 18 0.221362 1 Fe px
139 -0.194161 2 S px 15 -0.182724 1 Fe px
124 -0.149562 2 S s 125 -0.123007 2 S s
136 -0.110307 2 S px 132 -0.106601 2 S s
Vector 19 Occ=1.000000D+00 E=-6.555058D-01
MO Center= -5.7D-01, -6.2D-15, 3.5D-14, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.588715 1 Fe dxy 32 -0.192934 1 Fe dxz
140 0.161957 2 S py 49 0.087174 1 Fe dxy
137 0.078990 2 S py 130 -0.056669 2 S py
152 -0.049210 2 S dxy 43 0.040201 1 Fe dxy
143 0.034624 2 S py 19 0.032885 1 Fe py
Vector 20 Occ=1.000000D+00 E=-6.555058D-01
MO Center= -5.7D-01, -1.9D-13, 6.0D-13, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.588715 1 Fe dxz 31 0.192934 1 Fe dxy
141 0.161957 2 S pz 50 0.087174 1 Fe dxz
138 0.078990 2 S pz 131 -0.056669 2 S pz
153 -0.049210 2 S dxz 44 0.040201 1 Fe dxz
144 0.034624 2 S pz 20 0.032885 1 Fe pz
Vector 21 Occ=1.000000D+00 E=-5.309706D-01
MO Center= 5.8D-01, -9.3D-13, -1.6D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.472677 2 S px 30 0.304809 1 Fe dxx
15 -0.251113 1 Fe px 136 0.214231 2 S px
33 -0.199311 1 Fe dyy 35 -0.199311 1 Fe dzz
4 -0.188164 1 Fe s 125 0.180153 2 S s
18 0.169109 1 Fe px 5 -0.167742 1 Fe s
Vector 22 Occ=1.000000D+00 E=-5.171094D-01
MO Center= 1.0D+00, 6.5D-12, 1.0D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.512036 2 S pz 32 0.474388 1 Fe dxz
140 -0.306234 2 S py 31 0.283718 1 Fe dxy
138 -0.235167 2 S pz 144 -0.225333 2 S pz
131 0.164543 2 S pz 137 -0.140646 2 S py
143 -0.134765 2 S py 130 0.098409 2 S py
Vector 23 Occ=1.000000D+00 E=-5.171094D-01
MO Center= 1.0D+00, 2.7D-12, -2.4D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.512036 2 S py 31 0.474388 1 Fe dxy
141 0.306234 2 S pz 32 -0.283718 1 Fe dxz
137 -0.235167 2 S py 143 -0.225333 2 S py
130 0.164543 2 S py 138 0.140646 2 S pz
144 0.134765 2 S pz 131 -0.098409 2 S pz
Vector 24 Occ=0.000000D+00 E=-3.295332D-01
MO Center= -1.1D+00, 4.0D-13, 1.4D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.400924 1 Fe px 139 -0.304836 2 S px
7 -0.300290 1 Fe s 4 -0.276739 1 Fe s
5 -0.233142 1 Fe s 30 -0.223872 1 Fe dxx
142 -0.173892 2 S px 6 0.167773 1 Fe s
132 0.138849 2 S s 136 -0.132612 2 S px
Vector 25 Occ=0.000000D+00 E=-2.140055D-01
MO Center= -7.8D-01, -1.0D-11, -4.5D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.045226 1 Fe py 25 0.414500 1 Fe py
19 -0.287041 1 Fe py 17 0.258282 1 Fe pz
143 -0.205856 2 S py 140 -0.202610 2 S py
152 -0.125811 2 S dxy 26 0.102426 1 Fe pz
137 -0.086298 2 S py 31 0.082097 1 Fe dxy
Vector 26 Occ=0.000000D+00 E=-2.140055D-01
MO Center= -7.8D-01, -2.1D-12, -6.8D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.045226 1 Fe pz 26 0.414500 1 Fe pz
20 -0.287041 1 Fe pz 16 -0.258282 1 Fe py
144 -0.205856 2 S pz 141 -0.202610 2 S pz
153 -0.125811 2 S dxz 25 -0.102426 1 Fe py
138 -0.086298 2 S pz 32 0.082097 1 Fe dxz
Vector 27 Occ=0.000000D+00 E=-1.322502D-01
MO Center= 3.8D-01, -3.8D-11, -3.7D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.648478 1 Fe px 7 0.570175 1 Fe s
8 0.327722 1 Fe s 15 0.326854 1 Fe px
125 -0.291250 2 S s 124 -0.289772 2 S s
27 0.195224 1 Fe px 48 -0.170067 1 Fe dxx
5 -0.146493 1 Fe s 18 -0.144692 1 Fe px
Vector 28 Occ=0.000000D+00 E=-1.032373D-01
MO Center= -2.6D+00, -7.7D-10, -7.8D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.274682 2 S s 7 -1.093010 1 Fe s
8 0.958030 1 Fe s 24 -0.766461 1 Fe px
4 -0.417806 1 Fe s 133 -0.407963 2 S px
5 -0.396213 1 Fe s 15 -0.327438 1 Fe px
27 -0.303210 1 Fe px 142 -0.276537 2 S px
Vector 29 Occ=0.000000D+00 E=-8.133519D-02
MO Center= -6.5D-01, -5.4D-10, -5.0D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.373009 1 Fe dyz 52 0.462604 1 Fe dyz
34 -0.207662 1 Fe dyz 155 0.197637 2 S dyz
40 0.059389 1 Fe dyz 149 0.047408 2 S dyz
84 0.036487 1 Fe fxyz
Vector 30 Occ=0.000000D+00 E=-8.133507D-02
MO Center= -6.5D-01, -5.0D-10, -4.7D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.686504 1 Fe dyy 59 -0.686504 1 Fe dzz
51 0.231302 1 Fe dyy 53 -0.231302 1 Fe dzz
33 -0.103831 1 Fe dyy 35 0.103831 1 Fe dzz
154 0.098819 2 S dyy 156 -0.098819 2 S dzz
39 0.029695 1 Fe dyy 41 -0.029695 1 Fe dzz
Vector 31 Occ=0.000000D+00 E=-8.036012D-02
MO Center= 4.8D-02, 1.3D-09, 8.8D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.813306 1 Fe py 16 -0.702366 1 Fe py
29 0.374531 1 Fe pz 134 0.372962 2 S py
17 -0.323443 1 Fe pz 19 0.296248 1 Fe py
25 -0.171617 1 Fe py 135 0.171751 2 S pz
20 0.136424 1 Fe pz 152 0.125853 2 S dxy
Vector 32 Occ=0.000000D+00 E=-8.036012D-02
MO Center= 4.8D-02, 3.8D-10, 7.6D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.813306 1 Fe pz 17 -0.702366 1 Fe pz
28 -0.374531 1 Fe py 135 0.372962 2 S pz
16 0.323443 1 Fe py 20 0.296248 1 Fe pz
26 -0.171617 1 Fe pz 134 -0.171751 2 S py
19 -0.136424 1 Fe py 153 0.125853 2 S dxz
Vector 33 Occ=0.000000D+00 E=-6.574736D-02
MO Center= 1.5D+00, 4.5D-10, 4.6D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.441721 2 S s 7 4.379161 1 Fe s
24 1.917318 1 Fe px 133 1.339617 2 S px
57 -1.038278 1 Fe dyy 59 -1.038278 1 Fe dzz
8 0.935217 1 Fe s 54 0.788117 1 Fe dxx
27 0.611769 1 Fe px 4 0.369959 1 Fe s
Vector 34 Occ=0.000000D+00 E=-5.761231D-02
MO Center= -1.5D+00, -6.3D-12, 4.4D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.381332 1 Fe dxy 56 -1.335908 1 Fe dxz
25 0.275631 1 Fe py 26 -0.266567 1 Fe pz
143 -0.251371 2 S py 144 0.243105 2 S pz
49 0.220213 1 Fe dxy 50 -0.212971 1 Fe dxz
16 0.173602 1 Fe py 17 -0.167893 1 Fe pz
Vector 35 Occ=0.000000D+00 E=-5.761231D-02
MO Center= -1.5D+00, -7.8D-10, -8.1D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.381332 1 Fe dxz 55 1.335908 1 Fe dxy
26 0.275631 1 Fe pz 25 0.266567 1 Fe py
144 -0.251371 2 S pz 143 -0.243105 2 S py
50 0.220213 1 Fe dxz 49 0.212971 1 Fe dxy
17 0.173602 1 Fe pz 16 0.167893 1 Fe py
Vector 36 Occ=0.000000D+00 E=-4.347825D-02
MO Center= -1.9D+00, 1.1D-09, 1.1D-09, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.957460 1 Fe s 132 -4.087869 2 S s
8 2.976973 1 Fe s 133 2.159905 2 S px
24 2.091374 1 Fe px 54 -1.588893 1 Fe dxx
57 -1.523549 1 Fe dyy 59 -1.523549 1 Fe dzz
15 1.157149 1 Fe px 27 -0.998239 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.796744D-02
MO Center= 1.2D-01, -6.7D-10, -6.9D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.903668 1 Fe s 132 -7.012961 2 S s
24 4.447309 1 Fe px 8 -2.967857 1 Fe s
133 2.359757 2 S px 54 1.855512 1 Fe dxx
27 -1.080844 1 Fe px 4 0.595288 1 Fe s
15 -0.559001 1 Fe px 5 -0.394696 1 Fe s
Vector 38 Occ=0.000000D+00 E=-1.872258D-02
MO Center= 5.9D-01, 5.2D-10, 5.3D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.097336 2 S pz 134 2.064655 2 S py
56 -1.475436 1 Fe dxz 55 -1.452445 1 Fe dxy
29 -0.852778 1 Fe pz 28 -0.839490 1 Fe py
26 -0.512205 1 Fe pz 25 -0.504224 1 Fe py
50 -0.337156 1 Fe dxz 144 -0.335161 2 S pz
Vector 39 Occ=0.000000D+00 E=-1.872258D-02
MO Center= 5.9D-01, 8.9D-13, 4.7D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.097336 2 S py 135 -2.064655 2 S pz
55 -1.475436 1 Fe dxy 56 1.452445 1 Fe dxz
28 -0.852778 1 Fe py 29 0.839490 1 Fe pz
25 -0.512205 1 Fe py 26 0.504224 1 Fe pz
49 -0.337156 1 Fe dxy 143 -0.335161 2 S py
Vector 40 Occ=0.000000D+00 E=-9.806312D-03
MO Center= -3.8D-01, -8.0D-10, -8.2D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.037485 1 Fe s 133 -2.519711 2 S px
7 -2.398642 1 Fe s 132 1.761272 2 S s
57 -1.262416 1 Fe dyy 59 -1.262416 1 Fe dzz
125 -1.155887 2 S s 15 -0.926723 1 Fe px
24 0.842912 1 Fe px 51 -0.431888 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 2.319494D-02
MO Center= -6.9D-02, 1.9D-09, 4.7D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -3.441115 1 Fe py 16 3.315733 1 Fe py
134 2.083769 2 S py 55 -1.494657 1 Fe dxy
19 -1.182055 1 Fe py 28 0.876285 1 Fe py
26 -0.823714 1 Fe pz 17 0.793701 1 Fe pz
13 0.527238 1 Fe py 135 0.498801 2 S pz
Vector 42 Occ=0.000000D+00 E= 2.319494D-02
MO Center= -6.9D-02, -2.8D-10, 1.2D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -3.441115 1 Fe pz 17 3.315733 1 Fe pz
135 2.083769 2 S pz 56 -1.494657 1 Fe dxz
20 -1.182055 1 Fe pz 29 0.876285 1 Fe pz
25 0.823714 1 Fe py 16 -0.793701 1 Fe py
14 0.527238 1 Fe pz 134 -0.498801 2 S py
Vector 43 Occ=0.000000D+00 E= 2.523863D-02
MO Center= -5.2D-01, -1.3D-09, -1.3D-09, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.461599 2 S s 7 -19.975893 1 Fe s
24 -10.005591 1 Fe px 15 -3.671101 1 Fe px
54 -3.051936 1 Fe dxx 133 -3.008138 2 S px
57 2.239775 1 Fe dyy 59 2.239775 1 Fe dzz
18 2.095687 1 Fe px 142 -2.093880 2 S px
Vector 44 Occ=0.000000D+00 E= 6.549561D-02
MO Center= -4.5D-01, -3.7D-12, -4.3D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.008879 1 Fe dyz 58 -1.657593 1 Fe dyz
34 -0.629864 1 Fe dyz 155 0.452410 2 S dyz
40 -0.200771 1 Fe dyz 84 0.150113 1 Fe fxyz
109 0.145895 1 Fe gxxyz 116 0.135664 1 Fe gyyyz
118 0.135664 1 Fe gyzzz 149 0.111293 2 S dyz
Vector 45 Occ=0.000000D+00 E= 6.549588D-02
MO Center= -4.5D-01, -3.1D-12, -3.5D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.004438 1 Fe dyy 53 -1.004438 1 Fe dzz
57 -0.828796 1 Fe dyy 59 0.828796 1 Fe dzz
33 -0.314931 1 Fe dyy 35 0.314931 1 Fe dzz
154 0.226205 2 S dyy 156 -0.226205 2 S dzz
39 -0.100385 1 Fe dyy 41 0.100385 1 Fe dzz
Vector 46 Occ=0.000000D+00 E= 6.884318D-02
MO Center= 3.6D-01, 1.1D-12, 1.9D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.604939 1 Fe s 132 -12.988116 2 S s
24 6.105871 1 Fe px 133 5.339812 2 S px
57 -4.645298 1 Fe dyy 59 -4.645298 1 Fe dzz
8 3.724025 1 Fe s 54 -3.297105 1 Fe dxx
5 -2.611248 1 Fe s 48 -2.325133 1 Fe dxx
Vector 47 Occ=0.000000D+00 E= 8.249215D-02
MO Center= -9.3D-01, 1.5D-11, -3.2D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.653353 1 Fe dxz 135 -2.397010 2 S pz
50 -2.140748 1 Fe dxz 55 -1.213292 1 Fe dxy
134 1.096075 2 S py 144 1.068674 2 S pz
49 0.978895 1 Fe dxy 26 0.849359 1 Fe pz
32 0.629654 1 Fe dxz 17 -0.512748 1 Fe pz
Vector 48 Occ=0.000000D+00 E= 8.249215D-02
MO Center= -9.3D-01, -8.2D-11, -3.7D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.653353 1 Fe dxy 134 -2.397010 2 S py
49 -2.140748 1 Fe dxy 56 1.213292 1 Fe dxz
135 -1.096075 2 S pz 143 1.068674 2 S py
50 -0.978895 1 Fe dxz 25 0.849359 1 Fe py
31 0.629654 1 Fe dxy 16 -0.512748 1 Fe py
Vector 49 Occ=0.000000D+00 E= 9.483019D-02
MO Center= -5.2D-01, 6.3D-11, 6.6D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 29.653149 2 S s 7 -24.163852 1 Fe s
24 -15.439394 1 Fe px 133 -8.007276 2 S px
15 4.858875 1 Fe px 54 -4.095621 1 Fe dxx
8 3.279038 1 Fe s 125 -2.595232 2 S s
4 -2.334320 1 Fe s 18 -2.304254 1 Fe px
Vector 50 Occ=0.000000D+00 E= 1.516431D-01
MO Center= 1.5D-01, -2.1D-11, -2.2D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.758021 1 Fe s 132 -20.418701 2 S s
24 10.620693 1 Fe px 15 7.866511 1 Fe px
18 -5.500904 1 Fe px 125 -4.929426 2 S s
142 4.749615 2 S px 57 -3.634125 1 Fe dyy
59 -3.634125 1 Fe dzz 133 2.439006 2 S px
Vector 51 Occ=0.000000D+00 E= 1.855816D-01
MO Center= 7.4D-01, 1.1D-11, 1.0D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.406453 2 S dyz 52 -1.036911 1 Fe dyz
84 0.652969 1 Fe fxyz 58 0.385334 1 Fe dyz
149 0.304546 2 S dyz 34 0.254010 1 Fe dyz
40 0.073594 1 Fe dyz 116 -0.058257 1 Fe gyyyz
118 -0.058257 1 Fe gyzzz 74 -0.041723 1 Fe fxyz
Vector 52 Occ=0.000000D+00 E= 1.855816D-01
MO Center= 7.4D-01, 9.8D-12, 9.1D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.703226 2 S dyy 156 -0.703226 2 S dzz
51 -0.518456 1 Fe dyy 53 0.518456 1 Fe dzz
83 0.326485 1 Fe fxyy 85 -0.326485 1 Fe fxzz
57 0.192667 1 Fe dyy 59 -0.192667 1 Fe dzz
148 0.152273 2 S dyy 150 -0.152273 2 S dzz
Vector 53 Occ=0.000000D+00 E= 1.870373D-01
MO Center= 1.4D+00, -1.0D-11, -1.0D-11, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.730269 2 S pz 135 2.697310 2 S pz
143 -1.301223 2 S py 134 1.285515 2 S py
141 0.772397 2 S pz 17 0.508595 1 Fe pz
29 -0.492232 1 Fe pz 56 -0.480009 1 Fe dxz
20 -0.455040 1 Fe pz 153 -0.386591 2 S dxz
Vector 54 Occ=0.000000D+00 E= 1.870373D-01
MO Center= 1.4D+00, -8.0D-12, -7.7D-12, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.730269 2 S py 134 2.697310 2 S py
144 1.301223 2 S pz 135 -1.285515 2 S pz
140 0.772397 2 S py 16 0.508595 1 Fe py
28 -0.492232 1 Fe py 55 -0.480009 1 Fe dxy
19 -0.455040 1 Fe py 152 -0.386591 2 S dxy
Vector 55 Occ=0.000000D+00 E= 2.291423D-01
MO Center= 1.3D-01, -1.0D-11, -1.0D-11, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.378303 2 S s 15 -10.691392 1 Fe px
7 -10.474916 1 Fe s 18 6.343152 1 Fe px
24 -5.209533 1 Fe px 133 -4.452141 2 S px
48 -3.321999 1 Fe dxx 4 -1.717335 1 Fe s
12 -1.321300 1 Fe px 8 1.254558 1 Fe s
Vector 56 Occ=0.000000D+00 E= 2.963336D-01
MO Center= 1.1D+00, -6.3D-12, -6.5D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.742103 2 S s 7 -5.901796 1 Fe s
15 -5.524498 1 Fe px 24 -5.484174 1 Fe px
142 -3.895529 2 S px 54 -2.886145 1 Fe dxx
18 2.781565 1 Fe px 125 -2.147946 2 S s
48 -1.498583 1 Fe dxx 51 -1.501544 1 Fe dyy
Vector 57 Occ=0.000000D+00 E= 3.299049D-01
MO Center= 6.5D-01, 7.0D-12, 4.8D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.519216 1 Fe py 143 -2.040015 2 S py
134 1.960209 2 S py 17 1.723471 1 Fe pz
49 1.697124 1 Fe dxy 144 -1.395635 2 S pz
19 -1.359271 1 Fe py 135 1.341037 2 S pz
55 -1.173019 1 Fe dxy 50 1.161053 1 Fe dxz
Vector 58 Occ=0.000000D+00 E= 3.299049D-01
MO Center= 6.5D-01, -1.2D-12, 1.5D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.519216 1 Fe pz 144 -2.040015 2 S pz
135 1.960209 2 S pz 16 -1.723471 1 Fe py
50 1.697124 1 Fe dxz 143 1.395635 2 S py
20 -1.359271 1 Fe pz 134 -1.341037 2 S py
56 -1.173019 1 Fe dxz 49 -1.161053 1 Fe dxy
Vector 59 Occ=0.000000D+00 E= 3.610038D-01
MO Center= -9.7D-01, -5.0D-11, -4.5D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.080402 1 Fe s 48 -6.771835 1 Fe dxx
51 -6.097951 1 Fe dyy 53 -6.097951 1 Fe dzz
57 -5.267689 1 Fe dyy 59 -5.267689 1 Fe dzz
54 -5.155846 1 Fe dxx 8 3.732725 1 Fe s
125 3.538312 2 S s 132 -2.627670 2 S s
Vector 60 Occ=0.000000D+00 E= 3.782165D-01
MO Center= -6.7D-01, 7.5D-11, 5.8D-12, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.546041 1 Fe py 19 -3.200473 1 Fe py
81 -2.562375 1 Fe fxxy 25 -2.515587 1 Fe py
86 -2.518663 1 Fe fyyy 88 -2.518661 1 Fe fyzz
13 1.830637 1 Fe py 134 0.989773 2 S py
76 -0.637420 1 Fe fyyy 78 -0.637420 1 Fe fyzz
Vector 61 Occ=0.000000D+00 E= 3.782165D-01
MO Center= -6.7D-01, -2.5D-12, 6.3D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.546041 1 Fe pz 20 -3.200473 1 Fe pz
82 -2.562375 1 Fe fxxz 26 -2.515587 1 Fe pz
87 -2.518661 1 Fe fyyz 89 -2.518663 1 Fe fzzz
14 1.830637 1 Fe pz 135 0.989773 2 S pz
77 -0.637420 1 Fe fyyz 79 -0.637420 1 Fe fzzz
Vector 62 Occ=0.000000D+00 E= 4.726775D-01
MO Center= 9.6D-01, -1.0D-11, -1.0D-11, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.434320 1 Fe px 132 17.156835 2 S s
125 -14.796138 2 S s 7 -13.243918 1 Fe s
18 -12.852091 1 Fe px 24 -8.420768 1 Fe px
133 -5.784552 2 S px 142 4.120971 2 S px
124 3.572043 2 S s 5 2.791812 1 Fe s
Vector 63 Occ=0.000000D+00 E= 5.627309D-01
MO Center= -1.5D-01, 3.3D-12, 3.3D-12, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.752590 1 Fe s 132 -11.116143 2 S s
24 6.547517 1 Fe px 51 -2.476882 1 Fe dyy
53 -2.476882 1 Fe dzz 80 2.379916 1 Fe fxxx
125 -2.313106 2 S s 57 -2.177187 1 Fe dyy
59 -2.177187 1 Fe dzz 4 2.109620 1 Fe s
Vector 64 Occ=0.000000D+00 E= 5.816943D-01
MO Center= -7.4D-01, 1.6D-13, 6.9D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.423296 1 Fe fyyz 89 -0.807769 1 Fe fzzz
88 0.117188 1 Fe fyzz 77 -0.108029 1 Fe fyyz
67 0.053778 1 Fe fyyz 86 -0.039063 1 Fe fyyy
79 0.036009 1 Fe fzzz 112 -0.025897 1 Fe gxyyz
Vector 65 Occ=0.000000D+00 E= 5.816943D-01
MO Center= -7.4D-01, 1.7D-13, 7.0D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.423296 1 Fe fyzz 86 -0.807769 1 Fe fyyy
87 -0.117188 1 Fe fyyz 78 -0.108029 1 Fe fyzz
68 0.053778 1 Fe fyzz 89 0.039063 1 Fe fzzz
76 0.036009 1 Fe fyyy 113 -0.025897 1 Fe gxyzz
Vector 66 Occ=0.000000D+00 E= 6.224209D-01
MO Center= -6.0D-01, 4.9D-14, 5.8D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.010724 1 Fe fxyz 155 -0.604767 2 S dyz
52 0.201539 1 Fe dyz 74 -0.182370 1 Fe fxyz
149 -0.157234 2 S dyz 64 0.087024 1 Fe fxyz
40 -0.069849 1 Fe dyz 34 -0.053036 1 Fe dyz
58 -0.036508 1 Fe dyz 109 -0.029616 1 Fe gxxyz
Vector 67 Occ=0.000000D+00 E= 6.224210D-01
MO Center= -6.0D-01, 4.2D-14, 5.7D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.005362 1 Fe fxyy 85 -2.005362 1 Fe fxzz
154 -0.302384 2 S dyy 156 0.302384 2 S dzz
51 0.100764 1 Fe dyy 53 -0.100764 1 Fe dzz
73 -0.091185 1 Fe fxyy 75 0.091185 1 Fe fxzz
148 -0.078617 2 S dyy 150 0.078617 2 S dzz
Vector 68 Occ=0.000000D+00 E= 6.687461D-01
MO Center= -7.3D-01, -4.0D-13, -1.3D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.232239 1 Fe dyz 34 3.217688 1 Fe dyz
52 -2.104832 1 Fe dyz 109 -1.482765 1 Fe gxxyz
116 -1.484272 1 Fe gyyyz 118 -1.484272 1 Fe gyzzz
46 0.871053 1 Fe dyz 58 0.719723 1 Fe dyz
101 -0.387455 1 Fe gyyyz 103 -0.387455 1 Fe gyzzz
Vector 69 Occ=0.000000D+00 E= 6.687469D-01
MO Center= -7.3D-01, -3.3D-13, -1.2D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.116120 1 Fe dyy 41 -2.116120 1 Fe dzz
33 1.608843 1 Fe dyy 35 -1.608843 1 Fe dzz
51 -1.052417 1 Fe dyy 53 1.052417 1 Fe dzz
108 -0.741382 1 Fe gxxyy 110 0.741382 1 Fe gxxzz
115 -0.742136 1 Fe gyyyy 119 0.742136 1 Fe gzzzz
Vector 70 Occ=0.000000D+00 E= 6.966729D-01
MO Center= -1.0D+00, 8.0D-12, -2.4D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.100652 1 Fe dxy 31 3.137405 1 Fe dxy
49 -2.569521 1 Fe dxy 16 -1.916857 1 Fe py
19 1.488884 1 Fe py 111 -1.444817 1 Fe gxyyy
113 -1.444818 1 Fe gxyzz 106 -1.417819 1 Fe gxxxy
55 1.159679 1 Fe dxy 134 -1.112233 2 S py
Vector 71 Occ=0.000000D+00 E= 6.966729D-01
MO Center= -1.0D+00, 7.2D-13, 8.0D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.100652 1 Fe dxz 32 3.137405 1 Fe dxz
50 -2.569521 1 Fe dxz 17 -1.916857 1 Fe pz
20 1.488884 1 Fe pz 112 -1.444818 1 Fe gxyyz
114 -1.444817 1 Fe gxzzz 107 -1.417819 1 Fe gxxxz
56 1.159679 1 Fe dxz 135 -1.112233 2 S pz
Vector 72 Occ=0.000000D+00 E= 7.898934D-01
MO Center= -9.3D-01, -2.7D-12, -2.6D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.463384 1 Fe px 132 -8.686835 2 S s
7 7.418531 1 Fe s 18 -6.937074 1 Fe px
24 3.682821 1 Fe px 48 3.149812 1 Fe dxx
83 -2.466277 1 Fe fxyy 85 -2.466277 1 Fe fxzz
133 2.316013 2 S px 125 -1.634186 2 S s
Vector 73 Occ=0.000000D+00 E= 8.687344D-01
MO Center= -8.3D-02, 6.4D-13, 2.5D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.603315 1 Fe fxxy 16 1.844559 1 Fe py
37 1.636447 1 Fe dxy 152 1.463640 2 S dxy
31 1.277625 1 Fe dxy 82 1.177823 1 Fe fxxz
19 -0.996090 1 Fe py 143 -0.858153 2 S py
17 0.834538 1 Fe pz 86 -0.806192 1 Fe fyyy
Vector 74 Occ=0.000000D+00 E= 8.687344D-01
MO Center= -8.3D-02, 1.8D-13, -2.6D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.603315 1 Fe fxxz 17 1.844559 1 Fe pz
38 1.636447 1 Fe dxz 153 1.463640 2 S dxz
32 1.277625 1 Fe dxz 81 -1.177823 1 Fe fxxy
20 -0.996090 1 Fe pz 144 -0.858153 2 S pz
16 -0.834538 1 Fe py 87 -0.806193 1 Fe fyyz
Vector 75 Occ=0.000000D+00 E= 9.116836D-01
MO Center= -7.7D-01, -1.6D-12, -9.6D-13, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.892885 1 Fe s 5 10.899278 1 Fe s
36 -9.211423 1 Fe dxx 39 -9.007484 1 Fe dyy
41 -9.007484 1 Fe dzz 48 -8.912633 1 Fe dxx
51 -8.217006 1 Fe dyy 53 -8.217006 1 Fe dzz
30 -7.806195 1 Fe dxx 33 -7.657421 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.196098D+00
MO Center= -2.7D-03, -7.2D-14, -1.1D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.384118 1 Fe px 15 -6.197306 1 Fe px
125 -5.370694 2 S s 5 4.109386 1 Fe s
83 -3.995269 1 Fe fxyy 85 -3.995269 1 Fe fxzz
39 -3.408605 1 Fe dyy 41 -3.408605 1 Fe dzz
6 -2.721243 1 Fe s 33 -2.630574 1 Fe dyy
Vector 77 Occ=0.000000D+00 E= 1.255276D+00
MO Center= 6.9D-02, -1.1D-12, -1.2D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.356173 1 Fe px 15 -24.324895 1 Fe px
125 8.075864 2 S s 80 -4.851877 1 Fe fxxx
132 -4.775953 2 S s 83 -2.969478 1 Fe fxyy
85 -2.969478 1 Fe fxzz 7 2.721338 1 Fe s
5 -2.384380 1 Fe s 154 -2.346667 2 S dyy
Vector 78 Occ=0.000000D+00 E= 1.263720D+00
MO Center= -7.4D-01, 2.4D-12, 2.3D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.452297 1 Fe py 16 -24.927366 1 Fe py
81 -5.473850 1 Fe fxxy 86 -5.344194 1 Fe fyyy
88 -5.344195 1 Fe fyzz 13 2.407464 1 Fe py
22 -1.560456 1 Fe py 25 -1.472958 1 Fe py
76 -1.184495 1 Fe fyyy 78 -1.184496 1 Fe fyzz
Vector 79 Occ=0.000000D+00 E= 1.263720D+00
MO Center= -7.4D-01, 3.2D-14, 2.2D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.452297 1 Fe pz 17 -24.927366 1 Fe pz
82 -5.473850 1 Fe fxxz 87 -5.344195 1 Fe fyyz
89 -5.344194 1 Fe fzzz 14 2.407464 1 Fe pz
23 -1.560456 1 Fe pz 26 -1.472958 1 Fe pz
77 -1.184496 1 Fe fyyz 79 -1.184495 1 Fe fzzz
Vector 80 Occ=0.000000D+00 E= 1.436182D+00
MO Center= 7.2D-01, -1.1D-12, -1.3D-12, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -13.771175 2 S s 18 -13.653492 1 Fe px
7 13.208444 1 Fe s 125 12.542768 2 S s
24 6.621926 1 Fe px 80 5.827412 1 Fe fxxx
15 5.645819 1 Fe px 151 -5.066201 2 S dxx
83 3.533498 1 Fe fxyy 85 3.533498 1 Fe fxzz
Vector 81 Occ=0.000000D+00 E= 1.510182D+00
MO Center= 1.3D+00, 2.1D-13, 3.7D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.976449 2 S pz 138 -1.637375 2 S pz
144 -1.574226 2 S pz 20 1.261599 1 Fe pz
135 1.150833 2 S pz 82 -1.002856 1 Fe fxxz
140 0.958732 2 S py 137 -0.794254 2 S py
143 -0.763622 2 S py 38 -0.660324 1 Fe dxz
Vector 82 Occ=0.000000D+00 E= 1.510182D+00
MO Center= 1.3D+00, 1.2D-13, 1.5D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.976449 2 S py 137 -1.637375 2 S py
143 -1.574226 2 S py 19 1.261599 1 Fe py
134 1.150833 2 S py 81 -1.002856 1 Fe fxxy
141 -0.958732 2 S pz 138 0.794254 2 S pz
144 0.763622 2 S pz 37 -0.660324 1 Fe dxy
Vector 83 Occ=0.000000D+00 E= 1.858177D+00
MO Center= 9.7D-01, -1.7D-14, -6.2D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.691517 2 S px 80 3.150633 1 Fe fxxx
30 2.817633 1 Fe dxx 36 2.804209 1 Fe dxx
151 -2.789131 2 S dxx 5 2.463106 1 Fe s
39 -2.309331 1 Fe dyy 41 -2.309331 1 Fe dzz
6 -2.103744 1 Fe s 136 -1.981277 2 S px
Vector 84 Occ=0.000000D+00 E= 1.927240D+00
MO Center= 1.3D+00, -1.1D-13, -1.2D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.910581 2 S dyz 155 -1.246047 2 S dyz
109 -0.397703 1 Fe gxxyz 74 0.346469 1 Fe fxyz
84 0.338100 1 Fe fxyz 52 0.151838 1 Fe dyz
34 0.141084 1 Fe dyz 40 0.094970 1 Fe dyz
116 -0.061626 1 Fe gyyyz 118 -0.061626 1 Fe gyzzz
Vector 85 Occ=0.000000D+00 E= 1.927240D+00
MO Center= 1.3D+00, -1.1D-13, -1.4D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.955290 2 S dyy 150 -0.955290 2 S dzz
154 -0.623023 2 S dyy 156 0.623023 2 S dzz
108 -0.198852 1 Fe gxxyy 110 0.198852 1 Fe gxxzz
73 0.173235 1 Fe fxyy 75 -0.173235 1 Fe fxzz
83 0.169050 1 Fe fxyy 85 -0.169050 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.034924D+00
MO Center= 1.6D-01, -2.5D-13, -1.3D-13, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -10.037379 1 Fe dxx 5 9.629015 1 Fe s
30 -9.225527 1 Fe dxx 39 -7.953739 1 Fe dyy
41 -7.953739 1 Fe dzz 7 7.872796 1 Fe s
33 -7.459350 1 Fe dyy 35 -7.459350 1 Fe dzz
18 -6.452774 1 Fe px 48 -4.811673 1 Fe dxx
Vector 87 Occ=0.000000D+00 E= 2.090983D+00
MO Center= 1.2D+00, 1.5D-13, 1.2D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.513388 2 S dxy 152 -1.509261 2 S dxy
147 1.201207 2 S dxz 153 -1.197932 2 S dxz
31 -1.105466 1 Fe dxy 37 -0.984965 1 Fe dxy
32 -0.877431 1 Fe dxz 38 -0.781787 1 Fe dxz
111 0.654936 1 Fe gxyyy 113 0.654936 1 Fe gxyzz
Vector 88 Occ=0.000000D+00 E= 2.090983D+00
MO Center= 1.2D+00, 1.1D-14, -5.5D-15, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.513388 2 S dxz 153 -1.509261 2 S dxz
146 -1.201207 2 S dxy 152 1.197932 2 S dxy
32 -1.105466 1 Fe dxz 38 -0.984965 1 Fe dxz
31 0.877431 1 Fe dxy 37 0.781787 1 Fe dxy
112 0.654936 1 Fe gxyyz 114 0.654936 1 Fe gxzzz
Vector 89 Occ=0.000000D+00 E= 2.200339D+00
MO Center= 4.7D-02, -1.2D-13, -5.6D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.902744 1 Fe s 18 11.420588 1 Fe px
5 10.272021 1 Fe s 15 -8.642484 1 Fe px
39 -7.969763 1 Fe dyy 41 -7.969763 1 Fe dzz
36 -7.308648 1 Fe dxx 33 -7.010923 1 Fe dyy
35 -7.010923 1 Fe dzz 30 -6.809082 1 Fe dxx
Vector 90 Occ=0.000000D+00 E= 2.233540D+00
MO Center= -7.9D-01, -6.3D-14, 7.3D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.069849 1 Fe dyz 40 3.753035 1 Fe dyz
116 -3.652949 1 Fe gyyyz 118 -3.652949 1 Fe gyzzz
109 -3.525132 1 Fe gxxyz 52 -1.146669 1 Fe dyz
46 0.815352 1 Fe dyz 94 -0.660482 1 Fe gxxyz
101 -0.643524 1 Fe gyyyz 103 -0.643524 1 Fe gyzzz
Vector 91 Occ=0.000000D+00 E= 2.233542D+00
MO Center= -7.9D-01, -8.9D-14, 7.1D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.534923 1 Fe dyy 35 -2.534923 1 Fe dzz
39 1.876518 1 Fe dyy 41 -1.876518 1 Fe dzz
115 -1.826474 1 Fe gyyyy 119 1.826474 1 Fe gzzzz
108 -1.762566 1 Fe gxxyy 110 1.762566 1 Fe gxxzz
51 -0.573335 1 Fe dyy 53 0.573335 1 Fe dzz
Vector 92 Occ=0.000000D+00 E= 2.285112D+00
MO Center= -7.6D-01, 1.8D-13, 1.6D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.171957 1 Fe dxy 37 3.901901 1 Fe dxy
106 -3.804990 1 Fe gxxxy 111 -3.561768 1 Fe gxyyy
113 -3.561769 1 Fe gxyzz 49 -1.429150 1 Fe dxy
43 0.856544 1 Fe dxy 96 -0.664056 1 Fe gxyyy
98 -0.664057 1 Fe gxyzz 19 -0.645663 1 Fe py
Vector 93 Occ=0.000000D+00 E= 2.285112D+00
MO Center= -7.6D-01, -4.2D-13, 9.7D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.171957 1 Fe dxz 38 3.901901 1 Fe dxz
107 -3.804990 1 Fe gxxxz 112 -3.561769 1 Fe gxyyz
114 -3.561768 1 Fe gxzzz 50 -1.429150 1 Fe dxz
44 0.856544 1 Fe dxz 97 -0.664057 1 Fe gxyyz
99 -0.664056 1 Fe gxzzz 20 -0.645663 1 Fe pz
Vector 94 Occ=0.000000D+00 E= 2.326865D+00
MO Center= -7.5D-01, 1.1D-14, -6.8D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.737509 1 Fe fyzz 88 -1.441343 1 Fe fyzz
76 -0.912502 1 Fe fyyy 86 0.480447 1 Fe fyyy
77 0.341181 1 Fe fyyz 87 -0.179637 1 Fe fyyz
113 -0.156877 1 Fe gxyzz 68 0.150146 1 Fe fyzz
79 -0.113727 1 Fe fzzz 89 0.059879 1 Fe fzzz
Vector 95 Occ=0.000000D+00 E= 2.326865D+00
MO Center= -7.5D-01, 1.6D-15, -6.6D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.737509 1 Fe fyyz 87 -1.441343 1 Fe fyyz
79 -0.912502 1 Fe fzzz 89 0.480447 1 Fe fzzz
78 -0.341181 1 Fe fyzz 88 0.179637 1 Fe fyzz
112 -0.156877 1 Fe gxyyz 67 0.150146 1 Fe fyyz
76 0.113727 1 Fe fyyy 86 -0.059879 1 Fe fyyy
Vector 96 Occ=0.000000D+00 E= 2.359511D+00
MO Center= -4.9D-01, -8.2D-13, 8.1D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.312576 1 Fe dyy 41 -4.312576 1 Fe dzz
5 4.083607 1 Fe s 33 -4.028315 1 Fe dyy
35 -4.028315 1 Fe dzz 132 3.651047 2 S s
18 3.568752 1 Fe px 30 3.207172 1 Fe dxx
105 -2.960761 1 Fe gxxxx 139 2.797600 2 S px
Vector 97 Occ=0.000000D+00 E= 2.372388D+00
MO Center= -6.7D-01, 5.8D-13, 8.0D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.250110 1 Fe fxyy 75 -2.250110 1 Fe fxzz
83 -1.252123 1 Fe fxyy 85 1.252123 1 Fe fxzz
33 -0.234800 1 Fe dyy 35 0.234800 1 Fe dzz
108 0.185449 1 Fe gxxyy 110 -0.185449 1 Fe gxxzz
115 0.172897 1 Fe gyyyy 119 -0.172897 1 Fe gzzzz
Vector 98 Occ=0.000000D+00 E= 2.372388D+00
MO Center= -6.7D-01, 5.8D-13, 7.5D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.500221 1 Fe fxyz 84 -2.504246 1 Fe fxyz
34 -0.469598 1 Fe dyz 109 0.370897 1 Fe gxxyz
116 0.345791 1 Fe gyyyz 118 0.345791 1 Fe gyzzz
40 -0.342572 1 Fe dyz 155 0.298328 2 S dyz
64 0.242752 1 Fe fxyz 149 -0.192522 2 S dyz
Vector 99 Occ=0.000000D+00 E= 2.427565D+00
MO Center= -6.3D-01, 7.4D-13, -2.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.767535 1 Fe fxxy 19 2.227951 1 Fe py
16 -2.178460 1 Fe py 81 -2.113373 1 Fe fxxy
106 0.886629 1 Fe gxxxy 76 -0.756319 1 Fe fyyy
78 -0.756317 1 Fe fyzz 31 -0.742218 1 Fe dxy
72 -0.673178 1 Fe fxxz 37 -0.610425 1 Fe dxy
Vector 100 Occ=0.000000D+00 E= 2.427565D+00
MO Center= -6.3D-01, -1.2D-14, 1.5D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.767535 1 Fe fxxz 20 2.227951 1 Fe pz
17 -2.178460 1 Fe pz 82 -2.113373 1 Fe fxxz
107 0.886629 1 Fe gxxxz 77 -0.756317 1 Fe fyyz
79 -0.756319 1 Fe fzzz 32 -0.742218 1 Fe dxz
71 0.673178 1 Fe fxxy 38 -0.610425 1 Fe dxz
Vector 101 Occ=0.000000D+00 E= 2.494993D+00
MO Center= -7.1D-01, -3.7D-13, -1.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.666753 1 Fe px 18 -6.310485 1 Fe px
125 -2.385700 2 S s 73 1.798031 1 Fe fxyy
75 1.798031 1 Fe fxzz 83 -1.685242 1 Fe fxyy
85 -1.685242 1 Fe fxzz 30 -1.476918 1 Fe dxx
48 1.407711 1 Fe dxx 36 -1.389048 1 Fe dxx
Vector 102 Occ=0.000000D+00 E= 2.991124D+00
MO Center= -7.4D-01, -4.1D-14, -1.9D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.110175 1 Fe gyyyz 118 -3.110175 1 Fe gyzzz
101 -0.307468 1 Fe gyyyz 103 0.307468 1 Fe gyzzz
Vector 103 Occ=0.000000D+00 E= 2.991124D+00
MO Center= -7.4D-01, -4.1D-14, -1.9D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.663786 1 Fe gyyzz 115 -0.778282 1 Fe gyyyy
119 -0.778282 1 Fe gzzzz 102 -0.461400 1 Fe gyyzz
100 0.076768 1 Fe gyyyy 104 0.076768 1 Fe gzzzz
4 -0.045312 1 Fe s
Vector 104 Occ=0.000000D+00 E= 3.005731D+00
MO Center= -7.3D-01, 7.0D-14, -8.9D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.586000 1 Fe gxyyz 114 -2.195340 1 Fe gxzzz
97 -0.660044 1 Fe gxyyz 113 0.428895 1 Fe gxyzz
99 0.220014 1 Fe gxzzz 111 -0.142966 1 Fe gxyyy
77 0.065306 1 Fe fyyz 98 -0.042984 1 Fe gxyzz
87 -0.025445 1 Fe fyyz
Vector 105 Occ=0.000000D+00 E= 3.005731D+00
MO Center= -7.3D-01, 7.1D-14, -8.8D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.586000 1 Fe gxyzz 111 -2.195340 1 Fe gxyyy
98 -0.660044 1 Fe gxyzz 112 -0.428895 1 Fe gxyyz
96 0.220014 1 Fe gxyyy 114 0.142966 1 Fe gxzzz
78 0.065306 1 Fe fyzz 97 0.042984 1 Fe gxyyz
88 -0.025445 1 Fe fyzz
Vector 106 Occ=0.000000D+00 E= 3.019654D+00
MO Center= -7.1D-01, 4.7D-14, -8.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.125924 1 Fe gxxyz 116 -1.122513 1 Fe gyyyz
118 -1.122513 1 Fe gyzzz 94 -0.697223 1 Fe gxxyz
155 -0.212869 2 S dyz 84 0.139833 1 Fe fxyz
101 0.129111 1 Fe gyyyz 103 0.129111 1 Fe gyzzz
149 0.129071 2 S dyz 34 -0.076557 1 Fe dyz
Vector 107 Occ=0.000000D+00 E= 3.019655D+00
MO Center= -7.1D-01, 4.4D-14, -8.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.562963 1 Fe gxxyy 110 -3.562963 1 Fe gxxzz
115 -0.561256 1 Fe gyyyy 119 0.561256 1 Fe gzzzz
93 -0.348613 1 Fe gxxyy 95 0.348613 1 Fe gxxzz
154 -0.106435 2 S dyy 156 0.106435 2 S dzz
83 0.069916 1 Fe fxyy 85 -0.069916 1 Fe fxzz
Vector 108 Occ=0.000000D+00 E= 3.112489D+00
MO Center= -7.0D-01, 1.7D-13, -3.4D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 43.804596 1 Fe py 16 -36.250796 1 Fe py
86 -3.863787 1 Fe fyyy 88 -3.863788 1 Fe fyzz
81 -2.957858 1 Fe fxxy 71 -2.592727 1 Fe fxxy
13 2.567314 1 Fe py 106 2.366727 1 Fe gxxxy
111 -2.230296 1 Fe gxyyy 113 -2.230305 1 Fe gxyzz
Vector 109 Occ=0.000000D+00 E= 3.112489D+00
MO Center= -7.0D-01, 3.5D-15, 1.6D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 43.804596 1 Fe pz 17 -36.250796 1 Fe pz
87 -3.863788 1 Fe fyyz 89 -3.863787 1 Fe fzzz
82 -2.957858 1 Fe fxxz 72 -2.592727 1 Fe fxxz
14 2.567314 1 Fe pz 107 2.366727 1 Fe gxxxz
112 -2.230305 1 Fe gxyyz 114 -2.230296 1 Fe gxzzz
Vector 110 Occ=0.000000D+00 E= 3.156592D+00
MO Center= -7.4D-01, 1.1D-13, 2.8D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 56.863631 1 Fe py 16 -47.451835 1 Fe py
81 -5.416853 1 Fe fxxy 86 -4.665292 1 Fe fyyy
88 -4.665293 1 Fe fyzz 13 3.147912 1 Fe py
76 -2.779734 1 Fe fyyy 78 -2.779733 1 Fe fyzz
22 -2.709639 1 Fe py 71 -2.454250 1 Fe fxxy
Vector 111 Occ=0.000000D+00 E= 3.156592D+00
MO Center= -7.4D-01, 2.7D-14, -5.7D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 56.863631 1 Fe pz 17 -47.451835 1 Fe pz
82 -5.416853 1 Fe fxxz 87 -4.665293 1 Fe fyyz
89 -4.665292 1 Fe fzzz 14 3.147912 1 Fe pz
77 -2.779733 1 Fe fyyz 79 -2.779734 1 Fe fzzz
23 -2.709639 1 Fe pz 72 -2.454250 1 Fe fxxz
Vector 112 Occ=0.000000D+00 E= 3.247248D+00
MO Center= -6.7D-01, -6.6D-14, 1.6D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 70.128858 1 Fe px 15 -57.434089 1 Fe px
80 -6.975235 1 Fe fxxx 83 -6.374165 1 Fe fxyy
85 -6.374165 1 Fe fxzz 12 4.113102 1 Fe px
21 -3.512425 1 Fe px 70 -3.480356 1 Fe fxxx
7 -3.452257 1 Fe s 73 -3.369244 1 Fe fxyy
Vector 113 Occ=0.000000D+00 E= 3.486473D+00
MO Center= -3.0D-01, 3.6D-14, -2.6D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.762298 1 Fe px 15 -6.975579 1 Fe px
7 -4.350958 1 Fe s 132 4.142300 2 S s
108 4.063023 1 Fe gxxyy 110 4.063023 1 Fe gxxzz
80 -3.738040 1 Fe fxxx 125 -3.132589 2 S s
151 3.119419 2 S dxx 30 -2.849949 1 Fe dxx
Vector 114 Occ=0.000000D+00 E= 3.842139D+00
MO Center= 9.4D-01, 1.0D-14, -1.9D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.920177 1 Fe px 125 -10.158005 2 S s
124 -7.231242 2 S s 15 -7.164004 1 Fe px
132 6.439636 2 S s 7 -5.651908 1 Fe s
154 3.697715 2 S dyy 156 3.697715 2 S dzz
151 3.232409 2 S dxx 123 3.080489 2 S s
Vector 115 Occ=0.000000D+00 E= 4.924192D+00
MO Center= -7.7D-01, -5.4D-14, 4.2D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.335539 1 Fe s 36 8.360993 1 Fe dxx
39 7.874896 1 Fe dyy 41 7.874896 1 Fe dzz
30 7.618934 1 Fe dxx 33 7.151423 1 Fe dyy
35 7.151423 1 Fe dzz 48 5.323722 1 Fe dxx
51 5.151324 1 Fe dyy 53 5.151324 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.461292D+00
MO Center= -7.4D-01, 3.1D-14, 1.2D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.412094 1 Fe gyyyz 118 3.412094 1 Fe gyzzz
109 3.379717 1 Fe gxxyz 34 -2.721196 1 Fe dyz
40 -2.056757 1 Fe dyz 46 2.046481 1 Fe dyz
52 0.534707 1 Fe dyz 101 -0.273321 1 Fe gyyyz
103 -0.273321 1 Fe gyzzz 94 -0.223280 1 Fe gxxyz
Vector 117 Occ=0.000000D+00 E= 6.461294D+00
MO Center= -7.4D-01, 2.7D-14, 1.2D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.706046 1 Fe gyyyy 119 -1.706046 1 Fe gzzzz
108 1.689857 1 Fe gxxyy 110 -1.689857 1 Fe gxxzz
33 -1.360596 1 Fe dyy 35 1.360596 1 Fe dzz
39 -1.028379 1 Fe dyy 41 1.028379 1 Fe dzz
45 1.023239 1 Fe dyy 47 -1.023239 1 Fe dzz
Vector 118 Occ=0.000000D+00 E= 6.515026D+00
MO Center= -7.4D-01, 2.8D-14, 8.6D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.532478 1 Fe gxyyy 113 3.532479 1 Fe gxyzz
106 3.418827 1 Fe gxxxy 31 -2.868788 1 Fe dxy
37 -2.232132 1 Fe dxy 43 1.988070 1 Fe dxy
19 0.727843 1 Fe py 49 0.607444 1 Fe dxy
16 -0.568026 1 Fe py 91 -0.276182 1 Fe gxxxy
Vector 119 Occ=0.000000D+00 E= 6.515026D+00
MO Center= -7.4D-01, 2.4D-14, 1.8D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.532479 1 Fe gxyyz 114 3.532478 1 Fe gxzzz
107 3.418827 1 Fe gxxxz 32 -2.868788 1 Fe dxz
38 -2.232132 1 Fe dxz 44 1.988070 1 Fe dxz
20 0.727843 1 Fe pz 50 0.607444 1 Fe dxz
17 -0.568026 1 Fe pz 92 -0.276182 1 Fe gxxxz
Vector 120 Occ=0.000000D+00 E= 6.583004D+00
MO Center= -7.0D-01, 4.5D-15, 2.5D-14, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.596160 1 Fe px 105 -2.354563 1 Fe gxxxx
18 -2.329046 1 Fe px 30 2.256296 1 Fe dxx
117 2.173142 1 Fe gyyzz 36 1.891590 1 Fe dxx
108 -1.575590 1 Fe gxxyy 110 -1.575590 1 Fe gxxzz
132 1.444191 2 S s 7 -1.300537 1 Fe s
Vector 121 Occ=0.000000D+00 E= 7.030345D+00
MO Center= -7.4D-01, -1.1D-13, -1.3D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.567034 1 Fe py 13 9.725617 1 Fe py
71 -8.091683 1 Fe fxxy 76 -8.101316 1 Fe fyyy
78 -8.101315 1 Fe fyzz 22 6.915190 1 Fe py
81 -4.959176 1 Fe fxxy 86 -4.926843 1 Fe fyyy
88 -4.926844 1 Fe fyzz 16 1.328189 1 Fe py
Vector 122 Occ=0.000000D+00 E= 7.030345D+00
MO Center= -7.4D-01, -3.9D-14, -2.7D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.567034 1 Fe pz 14 9.725617 1 Fe pz
72 -8.091683 1 Fe fxxz 77 -8.101315 1 Fe fyyz
79 -8.101316 1 Fe fzzz 23 6.915190 1 Fe pz
82 -4.959176 1 Fe fxxz 87 -4.926844 1 Fe fyyz
89 -4.926843 1 Fe fzzz 17 1.328189 1 Fe pz
Vector 123 Occ=0.000000D+00 E= 7.146266D+00
MO Center= -7.8D-01, 9.7D-14, -5.3D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.340922 1 Fe px 12 10.223342 1 Fe px
70 -8.373431 1 Fe fxxx 73 -8.360443 1 Fe fxyy
75 -8.360443 1 Fe fxzz 21 6.768388 1 Fe px
80 -5.662596 1 Fe fxxx 83 -5.566847 1 Fe fxyy
85 -5.566847 1 Fe fxzz 7 -2.313826 1 Fe s
Vector 124 Occ=0.000000D+00 E= 8.557153D+00
MO Center= -7.4D-01, 3.9D-14, 1.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.560216 1 Fe fyzz 78 -1.325367 1 Fe fyzz
66 -0.853384 1 Fe fyyy 88 0.519111 1 Fe fyzz
76 0.441775 1 Fe fyyy 86 -0.173032 1 Fe fyyy
67 -0.129277 1 Fe fyyz 77 0.066924 1 Fe fyyz
69 0.043091 1 Fe fzzz 98 -0.039415 1 Fe gxyzz
Vector 125 Occ=0.000000D+00 E= 8.557153D+00
MO Center= -7.4D-01, 3.9D-14, 1.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.560216 1 Fe fyyz 77 -1.325367 1 Fe fyyz
69 -0.853384 1 Fe fzzz 87 0.519111 1 Fe fyyz
79 0.441775 1 Fe fzzz 89 -0.173032 1 Fe fzzz
68 0.129277 1 Fe fyzz 78 -0.066924 1 Fe fyzz
66 -0.043091 1 Fe fyyy 97 -0.039415 1 Fe gxyyz
Vector 126 Occ=0.000000D+00 E= 8.605905D+00
MO Center= -7.4D-01, 2.6D-14, 5.8D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094104 1 Fe fxyy 65 -2.094104 1 Fe fxzz
73 -1.090633 1 Fe fxyy 75 1.090633 1 Fe fxzz
83 0.445000 1 Fe fxyy 85 -0.445000 1 Fe fxzz
154 -0.032411 2 S dyy 156 0.032411 2 S dzz
Vector 127 Occ=0.000000D+00 E= 8.605909D+00
MO Center= -7.4D-01, 2.6D-14, 5.8D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.188207 1 Fe fxyz 74 -2.181265 1 Fe fxyz
84 0.890001 1 Fe fxyz 155 -0.064822 2 S dyz
94 0.026488 1 Fe gxxyz
Vector 128 Occ=0.000000D+00 E= 8.640587D+00
MO Center= -7.3D-01, 2.1D-14, 4.1D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.604031 1 Fe fxxy 71 -1.435583 1 Fe fxxy
81 0.719453 1 Fe fxxy 66 -0.657298 1 Fe fyyy
68 -0.657214 1 Fe fyzz 62 -0.460984 1 Fe fxxz
76 0.335131 1 Fe fyyy 78 0.335088 1 Fe fyzz
16 0.271522 1 Fe py 72 0.254137 1 Fe fxxz
Vector 129 Occ=0.000000D+00 E= 8.640587D+00
MO Center= -7.3D-01, 1.1D-14, 7.2D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.604031 1 Fe fxxz 72 -1.435583 1 Fe fxxz
82 0.719453 1 Fe fxxz 67 -0.657214 1 Fe fyyz
69 -0.657298 1 Fe fzzz 61 0.460984 1 Fe fxxy
77 0.335088 1 Fe fyyz 79 0.335131 1 Fe fzzz
17 0.271522 1 Fe pz 71 -0.254137 1 Fe fxxy
Vector 130 Occ=0.000000D+00 E= 8.684065D+00
MO Center= -7.2D-01, -1.4D-14, 1.1D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.242946 1 Fe px 18 -1.832921 1 Fe px
63 -1.628603 1 Fe fxyy 65 -1.628603 1 Fe fxzz
60 1.079821 1 Fe fxxx 73 0.934926 1 Fe fxyy
75 0.934926 1 Fe fxzz 132 -0.766068 2 S s
70 -0.610423 1 Fe fxxx 7 0.601812 1 Fe s
Vector 131 Occ=0.000000D+00 E= 9.286954D+00
MO Center= -7.4D-01, -4.5D-14, -1.2D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.221020 1 Fe gyyzz 117 -2.385815 1 Fe gyyzz
100 -0.869693 1 Fe gyyyy 104 -0.869693 1 Fe gzzzz
115 0.398684 1 Fe gyyyy 119 0.398684 1 Fe gzzzz
4 0.039400 1 Fe s
Vector 132 Occ=0.000000D+00 E= 9.286956D+00
MO Center= -7.4D-01, -4.5D-14, -1.2D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.480204 1 Fe gyyyz 103 -3.480204 1 Fe gyzzz
116 -1.591592 1 Fe gyyyz 118 1.591592 1 Fe gyzzz
Vector 133 Occ=0.000000D+00 E= 9.320931D+00
MO Center= -7.4D-01, -2.0D-14, -6.1D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.379470 1 Fe gxyzz 113 -3.366954 1 Fe gxyzz
96 -2.460479 1 Fe gxyyy 111 1.122652 1 Fe gxyyy
97 -0.159944 1 Fe gxyyz 112 0.072976 1 Fe gxyyz
99 0.053329 1 Fe gxzzz
Vector 134 Occ=0.000000D+00 E= 9.320931D+00
MO Center= -7.4D-01, -2.0D-14, -6.1D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.379470 1 Fe gxyyz 112 -3.366954 1 Fe gxyyz
99 -2.460479 1 Fe gxzzz 114 1.122652 1 Fe gxzzz
98 0.159944 1 Fe gxyzz 113 -0.072976 1 Fe gxyzz
96 -0.053329 1 Fe gxyyy
Vector 135 Occ=0.000000D+00 E= 9.336176D+00
MO Center= -7.4D-01, -4.6D-15, -6.0D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.891397 1 Fe gxxyz 109 -3.640064 1 Fe gxxyz
101 -1.320908 1 Fe gyyyz 103 -1.320908 1 Fe gyzzz
116 0.580123 1 Fe gyyyz 118 0.580123 1 Fe gyzzz
155 0.062984 2 S dyz 84 -0.048597 1 Fe fxyz
74 0.034762 1 Fe fxyz 34 0.028457 1 Fe dyz
Vector 136 Occ=0.000000D+00 E= 9.336209D+00
MO Center= -7.4D-01, -4.8D-15, -6.1D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.945697 1 Fe gxxyy 95 -3.945697 1 Fe gxxzz
108 -1.820032 1 Fe gxxyy 110 1.820032 1 Fe gxxzz
100 -0.660456 1 Fe gyyyy 104 0.660456 1 Fe gzzzz
115 0.290059 1 Fe gyyyy 119 -0.290059 1 Fe gzzzz
154 0.031492 2 S dyy 156 -0.031492 2 S dzz
Vector 137 Occ=0.000000D+00 E= 9.392473D+00
MO Center= -7.4D-01, -2.3D-14, -8.0D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.690583 1 Fe gxxxy 96 -2.845474 1 Fe gxyyy
98 -2.847178 1 Fe gxyzz 106 -1.708892 1 Fe gxxxy
111 1.431710 1 Fe gxyyy 113 1.432486 1 Fe gxyzz
19 0.778854 1 Fe py 16 -0.684073 1 Fe py
81 -0.391807 1 Fe fxxy 152 -0.239015 2 S dxy
Vector 138 Occ=0.000000D+00 E= 9.392473D+00
MO Center= -7.4D-01, -1.4D-14, -7.3D-14, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.690583 1 Fe gxxxz 97 -2.847178 1 Fe gxyyz
99 -2.845474 1 Fe gxzzz 107 -1.708892 1 Fe gxxxz
112 1.432486 1 Fe gxyyz 114 1.431710 1 Fe gxzzz
20 0.778854 1 Fe pz 17 -0.684073 1 Fe pz
82 -0.391807 1 Fe fxxz 153 -0.239015 2 S dxz
Vector 139 Occ=0.000000D+00 E= 9.579094D+00
MO Center= -7.4D-01, -1.7D-14, -3.4D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.758656 1 Fe gxxyy 95 3.758656 1 Fe gxxzz
108 -2.388297 1 Fe gxxyy 110 -2.388297 1 Fe gxxzz
15 2.359813 1 Fe px 18 -2.022512 1 Fe px
80 1.134863 1 Fe fxxx 90 -1.111941 1 Fe gxxxx
139 1.116685 2 S px 36 1.054782 1 Fe dxx
Vector 140 Occ=0.000000D+00 E= 1.099600D+01
MO Center= -7.5D-01, -3.2D-14, -2.2D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.962599 1 Fe s 3 8.037623 1 Fe s
48 7.021259 1 Fe dxx 51 6.913764 1 Fe dyy
53 6.913764 1 Fe dzz 102 -6.347951 1 Fe gyyzz
93 -6.197879 1 Fe gxxyy 95 -6.197879 1 Fe gxxzz
108 -5.800903 1 Fe gxxyy 110 -5.800903 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.215894D+01
MO Center= 1.3D+00, 1.9D-15, 1.7D-15, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.192876 2 S s 125 4.760411 2 S s
132 -3.297607 2 S s 122 -3.192474 2 S s
7 2.709823 1 Fe s 145 -2.501662 2 S dxx
148 -2.502380 2 S dyy 150 -2.502380 2 S dzz
151 -2.016028 2 S dxx 154 -2.002422 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.716856D+01
MO Center= 1.3D+00, -2.8D-15, -2.9D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.013038 2 S pz 130 0.932680 2 S py
128 -0.891273 2 S pz 127 -0.820574 2 S py
138 -0.706941 2 S pz 137 -0.650864 2 S py
141 0.458929 2 S pz 44 -0.429014 1 Fe dxz
140 0.422525 2 S py 32 0.394512 1 Fe dxz
Vector 143 Occ=0.000000D+00 E= 1.716856D+01
MO Center= 1.3D+00, 2.4D-15, -1.8D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.013038 2 S py 131 -0.932680 2 S pz
127 -0.891273 2 S py 128 0.820574 2 S pz
137 -0.706941 2 S py 138 0.650864 2 S pz
140 0.458929 2 S py 43 -0.429014 1 Fe dxy
141 -0.422525 2 S pz 31 0.394512 1 Fe dxy
Vector 144 Occ=0.000000D+00 E= 1.738876D+01
MO Center= 1.2D+00, 3.8D-17, -3.4D-16, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.418926 1 Fe dxx 42 -2.461682 1 Fe dxx
3 -1.996377 1 Fe s 5 -1.870680 1 Fe s
90 -1.707719 1 Fe gxxxx 15 -1.402313 1 Fe px
129 -1.358943 2 S px 7 -1.277081 1 Fe s
102 1.267878 1 Fe gyyzz 105 -1.242229 1 Fe gxxxx
Vector 145 Occ=0.000000D+00 E= 1.821009D+01
MO Center= -7.5D-01, 5.4D-14, 4.0D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.351724 1 Fe py 13 9.259818 1 Fe py
71 -4.395417 1 Fe fxxy 76 -4.398410 1 Fe fyyy
78 -4.398410 1 Fe fyzz 16 -4.233538 1 Fe py
61 -3.272151 1 Fe fxxy 66 -3.268326 1 Fe fyyy
68 -3.268326 1 Fe fyzz 22 2.507920 1 Fe py
Vector 146 Occ=0.000000D+00 E= 1.821009D+01
MO Center= -7.5D-01, 1.7D-14, 1.5D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.351724 1 Fe pz 14 9.259818 1 Fe pz
72 -4.395417 1 Fe fxxz 77 -4.398410 1 Fe fyyz
79 -4.398410 1 Fe fzzz 17 -4.233538 1 Fe pz
62 -3.272151 1 Fe fxxz 67 -3.268326 1 Fe fyyz
69 -3.268326 1 Fe fzzz 23 2.507920 1 Fe pz
Vector 147 Occ=0.000000D+00 E= 1.830474D+01
MO Center= -7.5D-01, 3.0D-14, 2.6D-14, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.071930 1 Fe px 12 9.501795 1 Fe px
70 -4.553650 1 Fe fxxx 73 -4.530393 1 Fe fxyy
75 -4.530393 1 Fe fxzz 15 -4.247323 1 Fe px
60 -3.258236 1 Fe fxxx 63 -3.261486 1 Fe fxyy
65 -3.261486 1 Fe fxzz 83 -2.731555 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.869279D+01
MO Center= -7.4D-01, -2.6D-14, -5.2D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.004419 1 Fe dyz 46 -14.870279 1 Fe dyz
94 -12.013913 1 Fe gxxyz 101 -12.008022 1 Fe gyyyz
103 -12.008022 1 Fe gyzzz 109 -9.590961 1 Fe gxxyz
116 -9.596547 1 Fe gyyyz 118 -9.596547 1 Fe gyzzz
40 -2.277353 1 Fe dyz 52 -0.665749 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.869280D+01
MO Center= -7.4D-01, -2.6D-14, -4.6D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.002210 1 Fe dyy 35 -9.002210 1 Fe dzz
45 -7.435140 1 Fe dyy 47 7.435140 1 Fe dzz
93 -6.006958 1 Fe gxxyy 95 6.006958 1 Fe gxxzz
100 -6.004011 1 Fe gyyyy 104 6.004011 1 Fe gzzzz
108 -4.795480 1 Fe gxxyy 110 4.795480 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.882338D+01
MO Center= -7.3D-01, 2.0D-14, 6.7D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.251288 1 Fe dxy 43 -14.857663 1 Fe dxy
91 -12.087577 1 Fe gxxxy 96 -12.012545 1 Fe gxyyy
98 -12.012544 1 Fe gxyzz 111 -9.790753 1 Fe gxyyy
113 -9.790754 1 Fe gxyzz 106 -9.667152 1 Fe gxxxy
37 -2.061669 1 Fe dxy 19 -1.137903 1 Fe py
Vector 151 Occ=0.000000D+00 E= 1.882338D+01
MO Center= -7.3D-01, 9.9D-15, -3.4D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.251288 1 Fe dxz 44 -14.857663 1 Fe dxz
92 -12.087577 1 Fe gxxxz 97 -12.012544 1 Fe gxyyz
99 -12.012545 1 Fe gxzzz 112 -9.790754 1 Fe gxyyz
114 -9.790753 1 Fe gxzzz 107 -9.667152 1 Fe gxxxz
38 -2.061669 1 Fe dxz 20 -1.137903 1 Fe pz
Vector 152 Occ=0.000000D+00 E= 1.903882D+01
MO Center= -7.6D-01, -6.1D-14, -1.2D-13, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.285205 1 Fe s 5 26.945236 1 Fe s
33 -26.850276 1 Fe dyy 35 -26.850276 1 Fe dzz
30 -23.649742 1 Fe dxx 6 17.873149 1 Fe s
7 12.543272 1 Fe s 45 11.940118 1 Fe dyy
47 11.940118 1 Fe dzz 4 -9.814968 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.937063D+01
MO Center= -5.7D-01, 9.1D-15, -5.2D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 16.119096 1 Fe dxx 42 -10.418189 1 Fe dxx
90 -7.505798 1 Fe gxxxx 3 -7.117126 1 Fe s
105 -6.660601 1 Fe gxxxx 18 -5.434101 1 Fe px
102 5.318415 1 Fe gyyzz 108 -4.900459 1 Fe gxxyy
110 -4.900459 1 Fe gxxzz 93 -4.677400 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.122743D+01
MO Center= -7.4D-01, 1.8D-15, 2.9D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.188972 1 Fe s 30 -44.342870 1 Fe dxx
33 -44.050797 1 Fe dyy 35 -44.050797 1 Fe dzz
5 36.215107 1 Fe s 2 29.186055 1 Fe s
4 -24.392186 1 Fe s 6 20.310851 1 Fe s
7 16.297455 1 Fe s 51 12.102144 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946167D+02
MO Center= 1.3D+00, -1.2D-16, 1.1D-16, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950270 2 S s 122 -1.741383 2 S s
120 -1.553792 2 S s 124 1.182435 2 S s
125 1.108292 2 S s 123 0.841226 2 S s
132 -0.785312 2 S s 7 0.694453 1 Fe s
145 -0.603624 2 S dxx 148 -0.603532 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566796D+02
MO Center= -7.4D-01, 4.8D-18, 9.5D-18, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987079 1 Fe s 2 -0.166782 1 Fe s
3 0.030587 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926204D+01
MO Center= 1.3D+00, 3.2D-16, 3.5D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654062 2 S s 120 0.411127 2 S s
Vector 3 Occ=1.000000D+00 E=-3.038991D+01
MO Center= -7.4D-01, 5.1D-15, 8.9D-15, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.978533 1 Fe s 1 0.178934 1 Fe s
5 0.054778 1 Fe s 4 -0.050676 1 Fe s
3 0.025442 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.622536D+01
MO Center= -7.4D-01, -1.5D-14, -1.8D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.999606 1 Fe py 16 -0.027268 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.622536D+01
MO Center= -7.4D-01, -2.0D-15, -1.2D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.999606 1 Fe pz 17 -0.027268 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.621849D+01
MO Center= -7.4D-01, -2.2D-15, -1.9D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.999594 1 Fe px 15 -0.026301 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.242842D+00
MO Center= 1.3D+00, 1.9D-14, 4.5D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588100 2 S s 122 0.523652 2 S s
121 -0.321369 2 S s 120 -0.119623 2 S s
124 0.029522 2 S s 125 0.026595 2 S s
Vector 8 Occ=1.000000D+00 E=-6.176376D+00
MO Center= 1.3D+00, -5.5D-15, 2.1D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.709056 2 S px 126 0.377265 2 S px
136 0.057771 2 S px
Vector 9 Occ=1.000000D+00 E=-6.172566D+00
MO Center= 1.3D+00, -7.8D-14, -5.6D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.579466 2 S py 131 0.409663 2 S pz
127 0.307697 2 S py 128 0.217531 2 S pz
137 0.046274 2 S py 138 0.032714 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.172566D+00
MO Center= 1.3D+00, -8.0D-15, 4.9D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.579466 2 S pz 130 -0.409663 2 S py
128 0.307697 2 S pz 127 -0.217531 2 S py
138 0.046274 2 S pz 137 -0.032714 2 S py
Vector 11 Occ=1.000000D+00 E=-3.710338D+00
MO Center= -7.4D-01, 2.3D-14, 1.5D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.829784 1 Fe s 4 -0.236659 1 Fe s
6 -0.085555 1 Fe s 33 0.073258 1 Fe dyy
35 0.073258 1 Fe dzz 30 0.065720 1 Fe dxx
5 0.055057 1 Fe s 2 -0.049314 1 Fe s
48 0.038414 1 Fe dxx 51 0.036872 1 Fe dyy
Vector 12 Occ=1.000000D+00 E=-2.460112D+00
MO Center= -7.3D-01, 1.8D-13, 2.4D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.010794 1 Fe px 18 0.269756 1 Fe px
15 -0.235548 1 Fe px
Vector 13 Occ=1.000000D+00 E=-2.458662D+00
MO Center= -7.4D-01, -1.6D-13, -3.3D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.934638 1 Fe pz 13 0.383186 1 Fe py
20 0.188318 1 Fe pz 17 -0.171556 1 Fe pz
19 0.077207 1 Fe py 16 -0.070335 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.458662D+00
MO Center= -7.4D-01, -9.5D-14, -1.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.934638 1 Fe py 14 -0.383186 1 Fe pz
19 0.188318 1 Fe py 16 -0.171556 1 Fe py
20 -0.077207 1 Fe pz 17 0.070335 1 Fe pz
Vector 15 Occ=1.000000D+00 E=-8.892823D-01
MO Center= 1.1D+00, -5.1D-13, -2.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.672631 2 S s 123 -0.349213 2 S s
125 0.261304 2 S s 18 0.216560 1 Fe px
122 -0.217561 2 S s 15 -0.144630 1 Fe px
30 0.142439 1 Fe dxx 121 0.100581 2 S s
151 0.076468 2 S dxx 3 -0.075683 1 Fe s
Vector 16 Occ=1.000000D+00 E=-5.473381D-01
MO Center= 1.0D+00, 1.0D-13, -6.8D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.465924 2 S px 18 -0.392188 1 Fe px
30 -0.393690 1 Fe dxx 136 0.258061 2 S px
15 0.252885 1 Fe px 125 0.236554 2 S s
124 0.184981 2 S s 129 -0.177579 2 S px
142 0.145741 2 S px 33 0.127852 1 Fe dyy
Vector 17 Occ=1.000000D+00 E=-5.174603D-01
MO Center= -4.8D-02, 6.1D-13, 8.6D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.049627 1 Fe dxz 31 0.840347 1 Fe dxy
141 0.246376 2 S pz 140 0.197253 2 S py
138 0.120678 2 S pz 50 0.114077 1 Fe dxz
38 0.109241 1 Fe dxz 137 0.096617 2 S py
49 0.091332 1 Fe dxy 144 0.088574 2 S pz
Vector 18 Occ=1.000000D+00 E=-5.174603D-01
MO Center= -4.8D-02, -2.0D-13, 6.6D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.049627 1 Fe dxy 32 -0.840347 1 Fe dxz
140 0.246376 2 S py 141 -0.197253 2 S pz
137 0.120678 2 S py 49 0.114077 1 Fe dxy
37 0.109241 1 Fe dxy 138 -0.096617 2 S pz
50 -0.091332 1 Fe dxz 143 0.088574 2 S py
Vector 19 Occ=0.000000D+00 E=-3.554589D-01
MO Center= 4.3D-01, -2.8D-12, -2.3D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.837869 1 Fe dxy 32 0.603316 1 Fe dxz
140 -0.376249 2 S py 141 -0.270922 2 S pz
143 -0.248981 2 S py 144 -0.179281 2 S pz
137 -0.176045 2 S py 138 -0.126763 2 S pz
130 0.123249 2 S py 16 -0.116675 1 Fe py
Vector 20 Occ=0.000000D+00 E=-3.554589D-01
MO Center= 4.3D-01, 4.3D-13, -1.7D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.837869 1 Fe dxz 31 -0.603316 1 Fe dxy
141 -0.376249 2 S pz 140 0.270922 2 S py
144 -0.248981 2 S pz 143 0.179281 2 S py
138 -0.176045 2 S pz 137 0.126763 2 S py
131 0.123249 2 S pz 17 -0.116675 1 Fe pz
Vector 21 Occ=0.000000D+00 E=-3.330797D-01
MO Center= -7.3D-01, 7.7D-14, 6.7D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.838920 1 Fe dyy 35 -0.838920 1 Fe dzz
51 0.115710 1 Fe dyy 53 -0.115710 1 Fe dzz
39 0.067465 1 Fe dyy 41 -0.067465 1 Fe dzz
45 0.031910 1 Fe dyy 47 -0.031910 1 Fe dzz
Vector 22 Occ=0.000000D+00 E=-3.330643D-01
MO Center= -7.3D-01, 2.3D-13, 6.9D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.677804 1 Fe dyz 52 0.231458 1 Fe dyz
40 0.134926 1 Fe dyz 46 0.063823 1 Fe dyz
109 0.032722 1 Fe gxxyz 155 0.032586 2 S dyz
Vector 23 Occ=0.000000D+00 E=-3.295598D-01
MO Center= -7.7D-01, 1.5D-12, 4.1D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.654619 1 Fe dxx 18 0.390842 1 Fe px
33 -0.336618 1 Fe dyy 35 -0.336618 1 Fe dzz
15 -0.309927 1 Fe px 4 -0.245347 1 Fe s
5 -0.231007 1 Fe s 6 0.163978 1 Fe s
3 0.119686 1 Fe s 132 -0.116329 2 S s
Vector 24 Occ=0.000000D+00 E=-2.820808D-01
MO Center= -1.2D+00, -7.3D-13, -1.2D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.529744 1 Fe dxx 7 0.483757 1 Fe s
15 -0.453430 1 Fe px 132 -0.365826 2 S s
139 0.256184 2 S px 33 -0.239178 1 Fe dyy
35 -0.239178 1 Fe dzz 142 0.234792 2 S px
4 0.218998 1 Fe s 48 0.166971 1 Fe dxx
Vector 25 Occ=0.000000D+00 E=-1.739899D-01
MO Center= -7.8D-01, -6.0D-13, -3.4D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.830176 1 Fe py 17 -0.775084 1 Fe pz
25 0.387013 1 Fe py 26 -0.361330 1 Fe pz
19 -0.334251 1 Fe py 20 0.312069 1 Fe pz
143 -0.187875 2 S py 140 -0.176014 2 S py
144 0.175407 2 S pz 141 0.164333 2 S pz
Vector 26 Occ=0.000000D+00 E=-1.739899D-01
MO Center= -7.8D-01, -6.0D-12, -6.6D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.830176 1 Fe pz 16 0.775084 1 Fe py
26 0.387013 1 Fe pz 25 0.361330 1 Fe py
20 -0.334251 1 Fe pz 19 -0.312069 1 Fe py
144 -0.187875 2 S pz 141 -0.176014 2 S pz
143 -0.175407 2 S py 140 -0.164333 2 S py
Vector 27 Occ=0.000000D+00 E=-1.139610D-01
MO Center= 8.6D-01, -5.7D-11, -5.9D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.686562 1 Fe px 7 0.660161 1 Fe s
8 0.582593 1 Fe s 125 -0.389632 2 S s
15 0.327317 1 Fe px 27 0.307058 1 Fe px
132 -0.301205 2 S s 124 -0.245566 2 S s
30 0.222926 1 Fe dxx 18 -0.170086 1 Fe px
Vector 28 Occ=0.000000D+00 E=-9.274861D-02
MO Center= -3.0D+00, -3.3D-11, -3.1D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.224295 1 Fe s 7 -0.942234 1 Fe s
132 0.865312 2 S s 24 -0.522543 1 Fe px
27 -0.430554 1 Fe px 4 -0.360335 1 Fe s
133 -0.337194 2 S px 5 -0.325010 1 Fe s
6 0.208526 1 Fe s 142 -0.209407 2 S px
Vector 29 Occ=0.000000D+00 E=-7.183304D-02
MO Center= 5.0D-02, -2.1D-11, -6.9D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.008506 1 Fe py 16 -0.688609 1 Fe py
25 -0.371060 1 Fe py 134 0.352789 2 S py
19 0.334737 1 Fe py 29 0.189368 1 Fe pz
17 -0.129301 1 Fe pz 152 0.110087 2 S dxy
49 -0.072903 1 Fe dxy 26 -0.069674 1 Fe pz
Vector 30 Occ=0.000000D+00 E=-7.183304D-02
MO Center= 5.0D-02, -8.0D-11, -6.2D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.008506 1 Fe pz 17 -0.688609 1 Fe pz
26 -0.371060 1 Fe pz 135 0.352789 2 S pz
20 0.334737 1 Fe pz 28 -0.189368 1 Fe py
16 0.129301 1 Fe py 153 0.110087 2 S dxz
50 -0.072903 1 Fe dxz 25 0.069674 1 Fe py
Vector 31 Occ=0.000000D+00 E=-6.278631D-02
MO Center= -6.9D-01, 7.8D-11, 9.6D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.775083 1 Fe dyy 59 -0.775083 1 Fe dzz
33 -0.152808 1 Fe dyy 35 0.152808 1 Fe dzz
51 0.118944 1 Fe dyy 53 -0.118944 1 Fe dzz
154 0.064532 2 S dyy 156 -0.064532 2 S dzz
Vector 32 Occ=0.000000D+00 E=-6.277945D-02
MO Center= -6.9D-01, 7.0D-11, 8.0D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.550096 1 Fe dyz 34 -0.305682 1 Fe dyz
52 0.237994 1 Fe dyz 155 0.129071 2 S dyz
84 0.040132 1 Fe fxyz 149 0.031044 2 S dyz
40 0.029911 1 Fe dyz
Vector 33 Occ=0.000000D+00 E=-5.569875D-02
MO Center= 1.1D+00, -8.1D-11, -8.3D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.905271 1 Fe s 132 -6.823622 2 S s
24 2.956714 1 Fe px 133 2.061450 2 S px
57 -1.380872 1 Fe dyy 59 -1.380872 1 Fe dzz
8 0.952238 1 Fe s 54 0.902128 1 Fe dxx
4 0.568728 1 Fe s 27 0.471361 1 Fe px
Vector 34 Occ=0.000000D+00 E=-4.764523D-02
MO Center= -1.5D+00, 2.4D-11, 1.4D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.754636 1 Fe dxy 56 1.057949 1 Fe dxz
25 0.483767 1 Fe py 143 -0.335079 2 S py
26 0.291685 1 Fe pz 28 -0.255380 1 Fe py
16 0.218398 1 Fe py 144 -0.202034 2 S pz
49 0.175043 1 Fe dxy 140 -0.155132 2 S py
Vector 35 Occ=0.000000D+00 E=-4.764523D-02
MO Center= -1.5D+00, -3.6D-12, 5.6D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.754636 1 Fe dxz 55 -1.057949 1 Fe dxy
26 0.483767 1 Fe pz 144 -0.335079 2 S pz
25 -0.291685 1 Fe py 29 -0.255380 1 Fe pz
17 0.218398 1 Fe pz 143 0.202034 2 S py
50 0.175043 1 Fe dxz 141 -0.155132 2 S pz
Vector 36 Occ=0.000000D+00 E=-3.362666D-02
MO Center= -1.5D+00, 8.2D-12, -1.5D-12, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.099423 1 Fe s 54 -2.632360 1 Fe dxx
57 -1.442265 1 Fe dyy 59 -1.442265 1 Fe dzz
15 0.919953 1 Fe px 133 0.900540 2 S px
7 0.762860 1 Fe s 27 -0.567192 1 Fe px
48 -0.541969 1 Fe dxx 18 -0.491862 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.182268D-02
MO Center= 5.8D-02, 5.7D-11, 5.1D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.089904 1 Fe s 132 -7.625506 2 S s
24 4.890577 1 Fe px 133 3.166546 2 S px
8 -1.748059 1 Fe s 27 -1.531580 1 Fe px
4 0.795019 1 Fe s 54 0.795208 1 Fe dxx
57 -0.539380 1 Fe dyy 59 -0.539380 1 Fe dzz
Vector 38 Occ=0.000000D+00 E=-8.523230D-03
MO Center= 7.2D-01, -8.6D-11, -5.2D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.829488 2 S py 55 -2.042387 1 Fe dxy
135 1.714662 2 S pz 56 -1.237681 1 Fe dxz
28 -0.982648 1 Fe py 25 -0.772230 1 Fe py
29 -0.595482 1 Fe pz 143 -0.558519 2 S py
26 -0.467969 1 Fe pz 144 -0.338461 2 S pz
Vector 39 Occ=0.000000D+00 E=-8.523230D-03
MO Center= 7.2D-01, -1.7D-12, 2.5D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.829488 2 S pz 56 -2.042387 1 Fe dxz
134 -1.714662 2 S py 55 1.237681 1 Fe dxy
29 -0.982648 1 Fe pz 26 -0.772230 1 Fe pz
28 0.595482 1 Fe py 144 -0.558519 2 S pz
25 0.467969 1 Fe py 143 0.338461 2 S py
Vector 40 Occ=0.000000D+00 E=-1.067038D-03
MO Center= -3.8D-01, 7.9D-11, 5.3D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.937988 1 Fe s 133 -2.199034 2 S px
24 1.935910 1 Fe px 57 -1.532080 1 Fe dyy
59 -1.532080 1 Fe dzz 125 -1.205854 2 S s
15 -0.727927 1 Fe px 142 0.496105 2 S px
132 -0.486073 2 S s 51 -0.483231 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 3.846158D-02
MO Center= -3.8D-01, 1.4D-11, 2.1D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.766432 2 S s 7 -23.431920 1 Fe s
24 -11.603584 1 Fe px 133 -4.117224 2 S px
15 -3.854409 1 Fe px 54 -3.010927 1 Fe dxx
57 2.455173 1 Fe dyy 59 2.455173 1 Fe dzz
4 -2.310149 1 Fe s 18 2.210778 1 Fe px
Vector 42 Occ=0.000000D+00 E= 3.858059D-02
MO Center= -8.5D-02, -3.9D-11, -1.3D-11, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.721490 1 Fe py 25 -3.361757 1 Fe py
134 2.030497 2 S py 19 -1.405079 1 Fe py
55 -1.366215 1 Fe dxy 17 1.270558 1 Fe pz
26 -1.147741 1 Fe pz 28 0.807804 1 Fe py
135 0.693234 2 S pz 13 0.577548 1 Fe py
Vector 43 Occ=0.000000D+00 E= 3.858059D-02
MO Center= -8.5D-02, 5.4D-11, -1.5D-10, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.721490 1 Fe pz 26 -3.361757 1 Fe pz
135 2.030497 2 S pz 20 -1.405079 1 Fe pz
56 -1.366215 1 Fe dxz 16 -1.270558 1 Fe py
25 1.147741 1 Fe py 29 0.807804 1 Fe pz
134 -0.693234 2 S py 14 0.577548 1 Fe pz
Vector 44 Occ=0.000000D+00 E= 8.374794D-02
MO Center= 2.7D-01, -1.8D-13, 1.1D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.213802 1 Fe s 132 -12.717878 2 S s
24 6.037017 1 Fe px 133 5.335887 2 S px
57 -4.696677 1 Fe dyy 59 -4.696677 1 Fe dzz
8 3.625650 1 Fe s 54 -3.490706 1 Fe dxx
5 -2.734348 1 Fe s 48 -2.403029 1 Fe dxx
Vector 45 Occ=0.000000D+00 E= 9.902425D-02
MO Center= -5.1D-01, 1.7D-13, 2.4D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.185765 1 Fe dyz 58 -1.534064 1 Fe dyz
34 -0.938720 1 Fe dyz 40 -0.363422 1 Fe dyz
155 0.362510 2 S dyz 109 0.193210 1 Fe gxxyz
84 0.177696 1 Fe fxyz 116 0.172691 1 Fe gyyyz
118 0.172691 1 Fe gyzzz 149 0.090958 2 S dyz
Vector 46 Occ=0.000000D+00 E= 9.902617D-02
MO Center= -5.1D-01, 7.3D-13, 1.4D-12, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.092873 1 Fe dyy 53 -1.092873 1 Fe dzz
57 -0.766993 1 Fe dyy 59 0.766993 1 Fe dzz
33 -0.469352 1 Fe dyy 35 0.469352 1 Fe dzz
39 -0.181697 1 Fe dyy 41 0.181697 1 Fe dzz
154 0.181273 2 S dyy 156 -0.181273 2 S dzz
Vector 47 Occ=0.000000D+00 E= 1.059098D-01
MO Center= -3.6D-01, -6.2D-11, -7.5D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.697259 2 S s 7 -20.804945 1 Fe s
24 -14.029626 1 Fe px 133 -7.547531 2 S px
15 5.974286 1 Fe px 54 -4.023699 1 Fe dxx
8 3.410774 1 Fe s 18 -3.019443 1 Fe px
125 -3.018419 2 S s 4 -2.016096 1 Fe s
Vector 48 Occ=0.000000D+00 E= 1.074932D-01
MO Center= -9.4D-01, 1.0D-11, 5.2D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.636566 1 Fe dxz 50 2.481791 1 Fe dxz
135 2.377928 2 S pz 144 -1.197705 2 S pz
32 -0.872474 1 Fe dxz 26 -0.833371 1 Fe pz
17 0.672683 1 Fe pz 55 -0.538258 1 Fe dxy
20 -0.507099 1 Fe pz 49 0.506661 1 Fe dxy
Vector 49 Occ=0.000000D+00 E= 1.074932D-01
MO Center= -9.4D-01, 2.1D-11, -4.1D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.636566 1 Fe dxy 49 2.481791 1 Fe dxy
134 2.377928 2 S py 143 -1.197705 2 S py
31 -0.872474 1 Fe dxy 25 -0.833371 1 Fe py
16 0.672683 1 Fe py 56 0.538258 1 Fe dxz
19 -0.507099 1 Fe py 50 -0.506661 1 Fe dxz
Vector 50 Occ=0.000000D+00 E= 1.713481D-01
MO Center= 2.0D-01, 9.1D-12, 6.6D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 24.162567 1 Fe s 132 -21.632848 2 S s
24 11.209121 1 Fe px 15 7.819818 1 Fe px
18 -5.503362 1 Fe px 125 -4.967997 2 S s
142 4.941998 2 S px 57 -3.443465 1 Fe dyy
59 -3.443465 1 Fe dzz 133 2.635514 2 S px
Vector 51 Occ=0.000000D+00 E= 2.068049D-01
MO Center= 1.4D+00, 3.4D-11, 2.6D-11, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.406642 2 S py 134 2.302302 2 S py
144 -1.812761 2 S pz 135 1.734169 2 S pz
140 0.715804 2 S py 141 0.539167 2 S pz
28 -0.441114 1 Fe py 55 -0.407210 1 Fe dxy
29 -0.332262 1 Fe pz 152 -0.329895 2 S dxy
Vector 52 Occ=0.000000D+00 E= 2.068049D-01
MO Center= 1.4D+00, -2.1D-12, 5.3D-12, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.406642 2 S pz 135 2.302302 2 S pz
143 1.812761 2 S py 134 -1.734169 2 S py
141 0.715804 2 S pz 140 -0.539167 2 S py
29 -0.441114 1 Fe pz 56 -0.407210 1 Fe dxz
28 0.332262 1 Fe py 153 -0.329895 2 S dxz
Vector 53 Occ=0.000000D+00 E= 2.437174D-01
MO Center= 7.2D-02, 8.6D-13, 5.9D-13, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.184955 2 S s 15 -10.976402 1 Fe px
7 -9.629540 1 Fe s 18 6.616989 1 Fe px
24 -5.196153 1 Fe px 133 -4.290528 2 S px
48 -3.578993 1 Fe dxx 4 -1.728880 1 Fe s
8 1.338007 1 Fe s 12 -1.325689 1 Fe px
Vector 54 Occ=0.000000D+00 E= 2.458387D-01
MO Center= 8.0D-01, -7.8D-14, -3.4D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.420461 2 S dyz 52 -0.937733 1 Fe dyz
84 0.786316 1 Fe fxyz 34 0.310553 1 Fe dyz
58 0.307907 1 Fe dyz 149 0.302122 2 S dyz
40 0.164269 1 Fe dyz 116 -0.081314 1 Fe gyyyz
118 -0.081314 1 Fe gyzzz 74 -0.057069 1 Fe fxyz
Vector 55 Occ=0.000000D+00 E= 2.458410D-01
MO Center= 8.0D-01, 2.4D-13, -1.4D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.710227 2 S dyy 156 -0.710227 2 S dzz
51 -0.468887 1 Fe dyy 53 0.468887 1 Fe dzz
83 0.393147 1 Fe fxyy 85 -0.393147 1 Fe fxzz
33 0.155282 1 Fe dyy 35 -0.155282 1 Fe dzz
57 0.153964 1 Fe dyy 59 -0.153964 1 Fe dzz
Vector 56 Occ=0.000000D+00 E= 3.128705D-01
MO Center= 9.6D-01, 5.2D-12, 5.2D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.026288 2 S s 7 -5.305319 1 Fe s
24 -5.132386 1 Fe px 15 -4.609797 1 Fe px
142 -3.492429 2 S px 54 -2.822959 1 Fe dxx
125 -2.723460 2 S s 18 2.132127 1 Fe px
51 -1.551144 1 Fe dyy 53 -1.551144 1 Fe dzz
Vector 57 Occ=0.000000D+00 E= 3.552583D-01
MO Center= 7.7D-01, 6.8D-13, -1.5D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.410376 1 Fe py 143 -2.433566 2 S py
134 2.357368 2 S py 19 -2.241660 1 Fe py
49 1.934517 1 Fe dxy 55 -1.371970 1 Fe dxy
25 -1.339288 1 Fe py 152 1.218602 2 S dxy
81 -1.163319 1 Fe fxxy 17 -0.930373 1 Fe pz
Vector 58 Occ=0.000000D+00 E= 3.552583D-01
MO Center= 7.7D-01, -1.9D-13, -3.6D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.410376 1 Fe pz 144 -2.433566 2 S pz
135 2.357368 2 S pz 20 -2.241660 1 Fe pz
50 1.934517 1 Fe dxz 56 -1.371970 1 Fe dxz
26 -1.339288 1 Fe pz 153 1.218602 2 S dxz
82 -1.163319 1 Fe fxxz 16 0.930373 1 Fe py
Vector 59 Occ=0.000000D+00 E= 3.816477D-01
MO Center= -9.7D-01, -5.3D-12, -5.7D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.502621 1 Fe s 48 -6.828874 1 Fe dxx
51 -6.232105 1 Fe dyy 53 -6.232105 1 Fe dzz
57 -5.232377 1 Fe dyy 59 -5.232377 1 Fe dzz
54 -5.096390 1 Fe dxx 125 3.711383 2 S s
8 3.626403 1 Fe s 132 -3.081991 2 S s
Vector 60 Occ=0.000000D+00 E= 4.149052D-01
MO Center= -7.2D-01, 7.5D-13, 1.4D-11, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.343326 1 Fe pz 87 -2.556215 1 Fe fyyz
89 -2.556298 1 Fe fzzz 82 -2.536728 1 Fe fxxz
26 -2.249579 1 Fe pz 20 -2.209255 1 Fe pz
14 1.773492 1 Fe pz 135 0.636968 2 S pz
72 -0.630635 1 Fe fxxz 77 -0.627482 1 Fe fyyz
Vector 61 Occ=0.000000D+00 E= 4.149052D-01
MO Center= -7.2D-01, 1.1D-11, 7.3D-14, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.343326 1 Fe py 86 -2.556298 1 Fe fyyy
88 -2.556215 1 Fe fyzz 81 -2.536728 1 Fe fxxy
25 -2.249579 1 Fe py 19 -2.209255 1 Fe py
13 1.773492 1 Fe py 134 0.636968 2 S py
71 -0.630635 1 Fe fxxy 76 -0.627472 1 Fe fyyy
Vector 62 Occ=0.000000D+00 E= 4.922489D-01
MO Center= 8.8D-01, -1.5D-12, -1.5D-12, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.305816 1 Fe px 132 17.206650 2 S s
125 -14.652698 2 S s 7 -13.485107 1 Fe s
18 -12.577771 1 Fe px 24 -8.512214 1 Fe px
133 -5.756934 2 S px 142 4.031755 2 S px
124 3.543709 2 S s 5 2.752249 1 Fe s
Vector 63 Occ=0.000000D+00 E= 5.986735D-01
MO Center= 3.1D-02, 5.1D-13, 1.4D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.381877 1 Fe s 132 -9.349927 2 S s
24 5.692480 1 Fe px 125 -2.766794 2 S s
51 -2.515168 1 Fe dyy 53 -2.515168 1 Fe dzz
80 2.428054 1 Fe fxxx 4 2.116718 1 Fe s
57 -2.120960 1 Fe dyy 59 -2.120960 1 Fe dzz
Vector 64 Occ=0.000000D+00 E= 6.270550D-01
MO Center= -7.4D-01, -5.4D-14, 4.0D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.448766 1 Fe fyyz 89 -0.816077 1 Fe fzzz
77 -0.155217 1 Fe fyyz 88 -0.101136 1 Fe fyzz
79 0.051810 1 Fe fzzz 67 0.050389 1 Fe fyyz
86 0.033705 1 Fe fyyy
Vector 65 Occ=0.000000D+00 E= 6.270550D-01
MO Center= -7.4D-01, -5.7D-14, 4.0D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.448766 1 Fe fyzz 86 -0.816077 1 Fe fyyy
78 -0.155217 1 Fe fyzz 87 0.101136 1 Fe fyyz
76 0.051810 1 Fe fyyy 68 0.050389 1 Fe fyzz
89 -0.033705 1 Fe fzzz
Vector 66 Occ=0.000000D+00 E= 6.484156D-01
MO Center= -5.3D-01, 2.5D-13, 5.4D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.005519 1 Fe fxyz 155 -0.657547 2 S dyz
74 -0.222442 1 Fe fxyz 40 0.200407 1 Fe dyz
149 -0.166384 2 S dyz 34 0.149382 1 Fe dyz
109 -0.104747 1 Fe gxxyz 64 0.082482 1 Fe fxyz
116 -0.081247 1 Fe gyyyz 118 -0.081247 1 Fe gyzzz
Vector 67 Occ=0.000000D+00 E= 6.484173D-01
MO Center= -5.3D-01, 2.4D-13, 5.3D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.002765 1 Fe fxyy 85 -2.002765 1 Fe fxzz
154 -0.328772 2 S dyy 156 0.328772 2 S dzz
73 -0.111219 1 Fe fxyy 75 0.111219 1 Fe fxzz
39 0.100082 1 Fe dyy 41 -0.100082 1 Fe dzz
148 -0.083192 2 S dyy 150 0.083192 2 S dzz
Vector 68 Occ=0.000000D+00 E= 7.364929D-01
MO Center= -1.0D+00, -3.9D-11, -1.2D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.099059 1 Fe dxy 31 3.102771 1 Fe dxy
49 -2.510733 1 Fe dxy 16 -1.858393 1 Fe py
111 -1.491506 1 Fe gxyyy 113 -1.491504 1 Fe gxyzz
106 -1.447699 1 Fe gxxxy 19 1.375187 1 Fe py
55 1.115780 1 Fe dxy 134 -1.076099 2 S py
Vector 69 Occ=0.000000D+00 E= 7.364929D-01
MO Center= -1.0D+00, -3.5D-11, -3.0D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.099059 1 Fe dxz 32 3.102771 1 Fe dxz
50 -2.510733 1 Fe dxz 17 -1.858393 1 Fe pz
112 -1.491504 1 Fe gxyyz 114 -1.491506 1 Fe gxzzz
107 -1.447699 1 Fe gxxxz 20 1.375187 1 Fe pz
56 1.115780 1 Fe dxz 135 -1.076099 2 S pz
Vector 70 Occ=0.000000D+00 E= 7.365950D-01
MO Center= -7.7D-01, 3.8D-11, 8.3D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.159397 1 Fe dyy 41 -2.159397 1 Fe dzz
33 1.612759 1 Fe dyy 35 -1.612759 1 Fe dzz
51 -1.015516 1 Fe dyy 53 1.015516 1 Fe dzz
115 -0.794400 1 Fe gyyyy 119 0.794400 1 Fe gzzzz
108 -0.765774 1 Fe gxxyy 110 0.765774 1 Fe gxxzz
Vector 71 Occ=0.000000D+00 E= 7.366158D-01
MO Center= -7.7D-01, 3.7D-11, 1.1D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.318763 1 Fe dyz 34 3.225483 1 Fe dyz
52 -2.031010 1 Fe dyz 116 -1.588785 1 Fe gyyyz
118 -1.588785 1 Fe gyzzz 109 -1.531517 1 Fe gxxyz
46 0.889206 1 Fe dyz 58 0.677066 1 Fe dyz
94 -0.419860 1 Fe gxxyz 101 -0.406880 1 Fe gyyyz
Vector 72 Occ=0.000000D+00 E= 8.261025D-01
MO Center= -1.0D+00, 1.9D-13, 7.4D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.453398 1 Fe px 132 -9.045741 2 S s
7 7.620394 1 Fe s 18 -6.876086 1 Fe px
24 3.885773 1 Fe px 48 3.252413 1 Fe dxx
83 -2.466046 1 Fe fxyy 85 -2.466046 1 Fe fxzz
133 2.321683 2 S px 125 -1.840623 2 S s
Vector 73 Occ=0.000000D+00 E= 8.988795D-01
MO Center= -7.4D-02, 4.1D-13, -1.4D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.537679 1 Fe fxxy 37 1.721855 1 Fe dxy
16 1.609820 1 Fe py 152 1.476898 2 S dxy
31 1.328275 1 Fe dxy 82 -1.103791 1 Fe fxxz
86 -0.885325 1 Fe fyyy 88 -0.885353 1 Fe fyzz
143 -0.841580 2 S py 38 -0.748940 1 Fe dxz
Vector 74 Occ=0.000000D+00 E= 8.988795D-01
MO Center= -7.4D-02, -5.8D-15, -8.8D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.537679 1 Fe fxxz 38 1.721855 1 Fe dxz
17 1.609820 1 Fe pz 153 1.476898 2 S dxz
32 1.328275 1 Fe dxz 81 1.103791 1 Fe fxxy
87 -0.885353 1 Fe fyyz 89 -0.885325 1 Fe fzzz
144 -0.841580 2 S pz 37 0.748940 1 Fe dxy
Vector 75 Occ=0.000000D+00 E= 9.414448D-01
MO Center= -7.5D-01, -3.4D-13, 5.6D-13, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.525179 1 Fe s 5 11.101602 1 Fe s
36 -9.354948 1 Fe dxx 39 -9.113834 1 Fe dyy
41 -9.113834 1 Fe dzz 48 -8.753693 1 Fe dxx
51 -8.108137 1 Fe dyy 53 -8.108137 1 Fe dzz
30 -7.916826 1 Fe dxx 33 -7.765523 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.227073D+00
MO Center= -4.6D-02, -2.0D-15, -7.0D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 16.330506 1 Fe px 15 -8.038294 1 Fe px
125 -4.841405 2 S s 83 -4.097589 1 Fe fxyy
85 -4.097589 1 Fe fxzz 5 4.064610 1 Fe s
39 -3.422425 1 Fe dyy 41 -3.422425 1 Fe dzz
6 -2.691861 1 Fe s 33 -2.653247 1 Fe dyy
Vector 77 Occ=0.000000D+00 E= 1.286059D+00
MO Center= 1.4D-01, -3.8D-13, 4.7D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 28.808788 1 Fe px 15 -24.336315 1 Fe px
125 8.511240 2 S s 132 -5.271703 2 S s
80 -4.638722 1 Fe fxxx 7 3.229251 1 Fe s
83 -2.667442 1 Fe fxyy 85 -2.667442 1 Fe fxzz
5 -2.448458 1 Fe s 154 -2.435644 2 S dyy
Vector 78 Occ=0.000000D+00 E= 1.313232D+00
MO Center= -7.4D-01, 1.1D-12, 2.0D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.773872 1 Fe py 16 -26.195989 1 Fe py
81 -5.563620 1 Fe fxxy 86 -5.352987 1 Fe fyyy
88 -5.352973 1 Fe fyzz 13 2.403283 1 Fe py
22 -1.630046 1 Fe py 25 -1.437172 1 Fe py
76 -1.221695 1 Fe fyyy 78 -1.221681 1 Fe fyzz
Vector 79 Occ=0.000000D+00 E= 1.313232D+00
MO Center= -7.4D-01, 3.9D-14, 3.8D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 35.773872 1 Fe pz 17 -26.195989 1 Fe pz
82 -5.563620 1 Fe fxxz 87 -5.352973 1 Fe fyyz
89 -5.352987 1 Fe fzzz 14 2.403283 1 Fe pz
23 -1.630046 1 Fe pz 26 -1.437172 1 Fe pz
77 -1.221681 1 Fe fyyz 79 -1.221695 1 Fe fzzz
Vector 80 Occ=0.000000D+00 E= 1.461855D+00
MO Center= 7.0D-01, -7.0D-13, -2.8D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.830648 1 Fe px 132 13.386345 2 S s
7 -12.826980 1 Fe s 125 -12.242338 2 S s
15 -6.669465 1 Fe px 24 -6.472892 1 Fe px
80 -5.915820 1 Fe fxxx 151 4.970132 2 S dxx
83 -3.630728 1 Fe fxyy 85 -3.630728 1 Fe fxzz
Vector 81 Occ=0.000000D+00 E= 1.552155D+00
MO Center= 1.3D+00, 7.9D-13, -4.9D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.927758 2 S py 137 -1.604497 2 S py
143 -1.518176 2 S py 19 1.416607 1 Fe py
134 1.108704 2 S py 141 -1.033865 2 S pz
81 -1.009217 1 Fe fxxy 138 0.860499 2 S pz
144 0.814204 2 S pz 16 -0.778138 1 Fe py
Vector 82 Occ=0.000000D+00 E= 1.552155D+00
MO Center= 1.3D+00, 6.1D-13, 1.3D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.927758 2 S pz 138 -1.604497 2 S pz
144 -1.518176 2 S pz 20 1.416607 1 Fe pz
135 1.108704 2 S pz 140 1.033865 2 S py
82 -1.009217 1 Fe fxxz 137 -0.860499 2 S py
143 -0.814204 2 S py 17 -0.778138 1 Fe pz
Vector 83 Occ=0.000000D+00 E= 1.883277D+00
MO Center= 9.5D-01, -1.1D-13, 3.7D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.784746 2 S px 80 3.322011 1 Fe fxxx
151 -2.935365 2 S dxx 30 2.835800 1 Fe dxx
36 2.796564 1 Fe dxx 5 2.778448 1 Fe s
39 -2.640451 1 Fe dyy 41 -2.640451 1 Fe dzz
6 -2.272027 1 Fe s 136 -1.961962 2 S px
Vector 84 Occ=0.000000D+00 E= 1.968195D+00
MO Center= 1.3D+00, 8.5D-14, -2.4D-14, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.913804 2 S dyz 155 -1.245134 2 S dyz
109 -0.379691 1 Fe gxxyz 84 0.367798 1 Fe fxyz
74 0.298386 1 Fe fxyz 52 0.156174 1 Fe dyz
34 0.117646 1 Fe dyz 40 0.076428 1 Fe dyz
116 -0.043899 1 Fe gyyyz 118 -0.043899 1 Fe gyzzz
Vector 85 Occ=0.000000D+00 E= 1.968195D+00
MO Center= 1.3D+00, 9.5D-14, -1.5D-14, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.956902 2 S dyy 150 -0.956902 2 S dzz
154 -0.622567 2 S dyy 156 0.622567 2 S dzz
108 -0.189845 1 Fe gxxyy 110 0.189845 1 Fe gxxzz
83 0.183900 1 Fe fxyy 85 -0.183900 1 Fe fxzz
73 0.149191 1 Fe fxyy 75 -0.149191 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.071633D+00
MO Center= 3.1D-01, -9.2D-14, 1.1D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 9.684776 1 Fe dxx 30 8.970911 1 Fe dxx
5 -8.636791 1 Fe s 18 7.199929 1 Fe px
7 -7.136412 1 Fe s 39 7.146475 1 Fe dyy
41 7.146475 1 Fe dzz 33 6.753482 1 Fe dyy
35 6.753482 1 Fe dzz 125 -5.029409 2 S s
Vector 87 Occ=0.000000D+00 E= 2.111429D+00
MO Center= 1.3D+00, 4.4D-13, 9.2D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.920139 2 S dxy 152 -1.912378 2 S dxy
31 -1.249938 1 Fe dxy 37 -1.129454 1 Fe dxy
19 -0.740735 1 Fe py 111 0.718936 1 Fe gxyyy
113 0.718939 1 Fe gxyzz 106 0.698227 1 Fe gxxxy
81 -0.667048 1 Fe fxxy 49 -0.524593 1 Fe dxy
Vector 88 Occ=0.000000D+00 E= 2.111429D+00
MO Center= 1.3D+00, 3.2D-14, 1.2D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.920139 2 S dxz 153 -1.912378 2 S dxz
32 -1.249938 1 Fe dxz 38 -1.129454 1 Fe dxz
20 -0.740735 1 Fe pz 112 0.718939 1 Fe gxyyz
114 0.718936 1 Fe gxzzz 107 0.698227 1 Fe gxxxz
82 -0.667048 1 Fe fxxz 50 -0.524593 1 Fe dxz
Vector 89 Occ=0.000000D+00 E= 2.232210D+00
MO Center= -3.7D-02, 5.5D-14, 1.8D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.096789 1 Fe s 5 10.860520 1 Fe s
18 10.355592 1 Fe px 39 -8.510119 1 Fe dyy
41 -8.510119 1 Fe dzz 15 -7.905184 1 Fe px
36 -7.795368 1 Fe dxx 33 -7.518371 1 Fe dyy
35 -7.518371 1 Fe dzz 30 -7.248985 1 Fe dxx
Vector 90 Occ=0.000000D+00 E= 2.336871D+00
MO Center= -7.7D-01, -1.5D-13, 7.9D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.522205 1 Fe dyy 35 -2.522205 1 Fe dzz
108 -1.850571 1 Fe gxxyy 110 1.850571 1 Fe gxxzz
39 1.829873 1 Fe dyy 41 -1.829873 1 Fe dzz
115 -1.811218 1 Fe gyyyy 119 1.811218 1 Fe gzzzz
51 -0.555027 1 Fe dyy 53 0.555027 1 Fe dzz
Vector 91 Occ=0.000000D+00 E= 2.336881D+00
MO Center= -7.7D-01, -1.6D-13, 7.7D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.044439 1 Fe dyz 109 -3.701113 1 Fe gxxyz
40 3.659760 1 Fe dyz 116 -3.622453 1 Fe gyyyz
118 -3.622453 1 Fe gyzzz 52 -1.110070 1 Fe dyz
46 0.775606 1 Fe dyz 101 -0.629582 1 Fe gyyyz
103 -0.629582 1 Fe gyzzz 94 -0.623759 1 Fe gxxyz
Vector 92 Occ=0.000000D+00 E= 2.343710D+00
MO Center= -7.3D-01, -8.4D-14, 6.1D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.213070 1 Fe dxy 106 -3.929374 1 Fe gxxxy
37 3.894444 1 Fe dxy 111 -3.528630 1 Fe gxyyy
113 -3.528637 1 Fe gxyzz 49 -1.364314 1 Fe dxy
43 0.844577 1 Fe dxy 19 -0.681475 1 Fe py
96 -0.662412 1 Fe gxyyy 98 -0.662404 1 Fe gxyzz
Vector 93 Occ=0.000000D+00 E= 2.343710D+00
MO Center= -7.3D-01, 8.4D-14, 6.5D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.213070 1 Fe dxz 107 -3.929374 1 Fe gxxxz
38 3.894444 1 Fe dxz 112 -3.528637 1 Fe gxyyz
114 -3.528630 1 Fe gxzzz 50 -1.364314 1 Fe dxz
44 0.844577 1 Fe dxz 20 -0.681475 1 Fe pz
97 -0.662404 1 Fe gxyyz 99 -0.662412 1 Fe gxzzz
Vector 94 Occ=0.000000D+00 E= 2.428893D+00
MO Center= -5.1D-01, 1.5D-13, 5.7D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.244035 1 Fe dyy 41 -4.244035 1 Fe dzz
5 4.069893 1 Fe s 33 -4.024927 1 Fe dyy
35 -4.024927 1 Fe dzz 132 3.798808 2 S s
18 3.237642 1 Fe px 105 -2.835985 1 Fe gxxxx
30 2.740461 1 Fe dxx 139 2.400979 2 S px
Vector 95 Occ=0.000000D+00 E= 2.447169D+00
MO Center= -6.9D-01, -8.5D-14, -4.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.526048 1 Fe fxyz 84 -2.472937 1 Fe fxyz
109 0.344196 1 Fe gxxyz 155 0.280277 2 S dyz
34 -0.266967 1 Fe dyz 64 0.221178 1 Fe fxyz
40 -0.191963 1 Fe dyz 116 0.178626 1 Fe gyyyz
118 0.178626 1 Fe gyzzz 149 -0.174358 2 S dyz
Vector 96 Occ=0.000000D+00 E= 2.447174D+00
MO Center= -6.9D-01, -5.6D-14, -4.6D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.263030 1 Fe fxyy 75 -2.263030 1 Fe fxzz
83 -1.236473 1 Fe fxyy 85 1.236473 1 Fe fxzz
108 0.172046 1 Fe gxxyy 110 -0.172046 1 Fe gxxzz
154 0.140138 2 S dyy 156 -0.140138 2 S dzz
33 -0.133421 1 Fe dyy 35 0.133421 1 Fe dzz
Vector 97 Occ=0.000000D+00 E= 2.453480D+00
MO Center= -7.5D-01, 1.2D-13, -7.0D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.102876 1 Fe fyyz 78 -1.796846 1 Fe fyzz
87 -1.075044 1 Fe fyyz 88 0.918593 1 Fe fyzz
79 -0.701005 1 Fe fzzz 76 0.598988 1 Fe fyyy
89 0.358327 1 Fe fzzz 86 -0.306180 1 Fe fyyy
67 0.101842 1 Fe fyyz 112 -0.099726 1 Fe gxyyz
Vector 98 Occ=0.000000D+00 E= 2.453480D+00
MO Center= -7.5D-01, 1.2D-13, -7.0D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.102876 1 Fe fyzz 77 1.796846 1 Fe fyyz
88 -1.075044 1 Fe fyzz 87 -0.918593 1 Fe fyyz
76 -0.701005 1 Fe fyyy 79 -0.598988 1 Fe fzzz
86 0.358327 1 Fe fyyy 89 0.306180 1 Fe fzzz
68 0.101842 1 Fe fyzz 113 -0.099726 1 Fe gxyzz
Vector 99 Occ=0.000000D+00 E= 2.503324D+00
MO Center= -6.8D-01, -3.4D-13, -3.0D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.133942 1 Fe fxxy 72 2.050633 1 Fe fxxz
81 -1.370876 1 Fe fxxy 82 -1.317357 1 Fe fxxz
76 -0.496454 1 Fe fyyy 78 -0.496510 1 Fe fyzz
77 -0.477126 1 Fe fyyz 79 -0.477072 1 Fe fzzz
106 0.461831 1 Fe gxxxy 107 0.443801 1 Fe gxxxz
Vector 100 Occ=0.000000D+00 E= 2.503324D+00
MO Center= -6.8D-01, 1.6D-13, -2.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.133942 1 Fe fxxz 71 2.050633 1 Fe fxxy
82 1.370876 1 Fe fxxz 81 -1.317357 1 Fe fxxy
77 0.496510 1 Fe fyyz 79 0.496454 1 Fe fzzz
76 -0.477072 1 Fe fyyy 78 -0.477126 1 Fe fyzz
107 -0.461831 1 Fe gxxxz 106 0.443801 1 Fe gxxxy
Vector 101 Occ=0.000000D+00 E= 2.581564D+00
MO Center= -7.5D-01, 1.6D-13, 1.3D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.010586 1 Fe px 18 -5.592607 1 Fe px
125 -2.337855 2 S s 73 1.766200 1 Fe fxyy
75 1.766200 1 Fe fxzz 83 -1.689091 1 Fe fxyy
85 -1.689091 1 Fe fxzz 30 -1.638000 1 Fe dxx
36 -1.486844 1 Fe dxx 48 1.443718 1 Fe dxx
Vector 102 Occ=0.000000D+00 E= 3.060392D+00
MO Center= -7.3D-01, 3.4D-14, -1.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.257502 1 Fe gxyzz 112 2.133336 1 Fe gxyyz
111 -2.085831 1 Fe gxyyy 114 -0.711111 1 Fe gxzzz
98 -0.648070 1 Fe gxyzz 97 -0.220943 1 Fe gxyyz
96 0.216026 1 Fe gxyyy 99 0.073649 1 Fe gxzzz
78 0.051925 1 Fe fyzz
Vector 103 Occ=0.000000D+00 E= 3.060392D+00
MO Center= -7.3D-01, 3.4D-14, -1.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.257502 1 Fe gxyyz 113 -2.133336 1 Fe gxyzz
114 -2.085831 1 Fe gxzzz 111 0.711111 1 Fe gxyyy
97 -0.648070 1 Fe gxyyz 98 0.220943 1 Fe gxyzz
99 0.216026 1 Fe gxzzz 96 -0.073649 1 Fe gxyyy
77 0.051925 1 Fe fyyz
Vector 104 Occ=0.000000D+00 E= 3.064224D+00
MO Center= -7.2D-01, -6.9D-14, -1.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.526732 1 Fe gxxyy 110 -3.526732 1 Fe gxxzz
115 -0.603867 1 Fe gyyyy 119 0.603867 1 Fe gzzzz
93 -0.368771 1 Fe gxxyy 95 0.368771 1 Fe gxxzz
154 -0.108639 2 S dyy 156 0.108639 2 S dzz
83 0.081722 1 Fe fxyy 85 -0.081722 1 Fe fxzz
Vector 105 Occ=0.000000D+00 E= 3.064225D+00
MO Center= -7.2D-01, -7.3D-14, -1.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.053495 1 Fe gxxyz 116 -1.207717 1 Fe gyyyz
118 -1.207717 1 Fe gyzzz 94 -0.737568 1 Fe gxxyz
155 -0.217278 2 S dyz 84 0.163452 1 Fe fxyz
149 0.130117 2 S dyz 101 0.118903 1 Fe gyyyz
103 0.118903 1 Fe gyzzz 74 -0.105821 1 Fe fxyz
Vector 106 Occ=0.000000D+00 E= 3.083505D+00
MO Center= -7.4D-01, 2.9D-14, -2.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.116765 1 Fe gyyyz 118 -3.116765 1 Fe gyzzz
101 -0.321933 1 Fe gyyyz 103 0.321933 1 Fe gyzzz
Vector 107 Occ=0.000000D+00 E= 3.083505D+00
MO Center= -7.4D-01, 2.8D-14, -2.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.673653 1 Fe gyyzz 115 -0.779939 1 Fe gyyyy
119 -0.779939 1 Fe gzzzz 102 -0.483102 1 Fe gyyzz
100 0.080383 1 Fe gyyyy 104 0.080383 1 Fe gzzzz
4 -0.045543 1 Fe s
Vector 108 Occ=0.000000D+00 E= 3.169002D+00
MO Center= -7.0D-01, -1.7D-13, -8.1D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.481882 1 Fe py 16 -28.454479 1 Fe py
86 -3.095310 1 Fe fyyy 88 -3.095291 1 Fe fyzz
106 2.569111 1 Fe gxxxy 111 -2.541985 1 Fe gxyyy
113 -2.542018 1 Fe gxyzz 71 -2.228709 1 Fe fxxy
13 2.088934 1 Fe py 81 -2.090478 1 Fe fxxy
Vector 109 Occ=0.000000D+00 E= 3.169002D+00
MO Center= -7.0D-01, 1.3D-14, -2.6D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.481882 1 Fe pz 17 -28.454479 1 Fe pz
87 -3.095291 1 Fe fyyz 89 -3.095310 1 Fe fzzz
107 2.569111 1 Fe gxxxz 112 -2.542018 1 Fe gxyyz
114 -2.541985 1 Fe gxzzz 72 -2.228709 1 Fe fxxz
14 2.088934 1 Fe pz 82 -2.090478 1 Fe fxxz
Vector 110 Occ=0.000000D+00 E= 3.223415D+00
MO Center= -7.6D-01, -2.2D-13, -4.1D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 62.380275 1 Fe py 16 -51.963303 1 Fe py
81 -5.822463 1 Fe fxxy 86 -5.151374 1 Fe fyyy
88 -5.151351 1 Fe fyzz 13 3.550305 1 Fe py
76 -3.132742 1 Fe fyyy 78 -3.132764 1 Fe fyzz
22 -2.913629 1 Fe py 71 -2.787996 1 Fe fxxy
Vector 111 Occ=0.000000D+00 E= 3.223415D+00
MO Center= -7.6D-01, 6.4D-15, -2.2D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 62.380275 1 Fe pz 17 -51.963303 1 Fe pz
82 -5.822463 1 Fe fxxz 87 -5.151351 1 Fe fyyz
89 -5.151374 1 Fe fzzz 14 3.550305 1 Fe pz
77 -3.132764 1 Fe fyyz 79 -3.132742 1 Fe fzzz
23 -2.913629 1 Fe pz 72 -2.787996 1 Fe fxxz
Vector 112 Occ=0.000000D+00 E= 3.287452D+00
MO Center= -6.6D-01, 4.8D-13, -7.7D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 69.746285 1 Fe px 15 -57.083259 1 Fe px
80 -6.874014 1 Fe fxxx 83 -6.338520 1 Fe fxyy
85 -6.338520 1 Fe fxzz 12 4.167434 1 Fe px
70 -3.529642 1 Fe fxxx 21 -3.431296 1 Fe px
73 -3.415997 1 Fe fxyy 75 -3.415997 1 Fe fxzz
Vector 113 Occ=0.000000D+00 E= 3.536259D+00
MO Center= -2.9D-01, 3.4D-14, -5.9D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.397283 1 Fe px 15 -8.271745 1 Fe px
7 -4.598364 1 Fe s 132 4.341158 2 S s
108 4.010454 1 Fe gxxyy 110 4.010454 1 Fe gxxzz
80 -3.896619 1 Fe fxxx 125 -3.405236 2 S s
151 3.231528 2 S dxx 30 -2.805285 1 Fe dxx
Vector 114 Occ=0.000000D+00 E= 3.876611D+00
MO Center= 9.0D-01, 2.5D-14, 1.2D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.916463 1 Fe px 125 -10.008169 2 S s
15 -7.181111 1 Fe px 124 -7.164438 2 S s
132 6.296156 2 S s 7 -5.487968 1 Fe s
154 3.628886 2 S dyy 156 3.628886 2 S dzz
151 3.132472 2 S dxx 123 3.039811 2 S s
Vector 115 Occ=0.000000D+00 E= 4.996467D+00
MO Center= -7.7D-01, -2.8D-14, 7.2D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.378610 1 Fe s 36 8.318658 1 Fe dxx
39 7.784064 1 Fe dyy 41 7.784064 1 Fe dzz
30 7.564797 1 Fe dxx 33 7.057577 1 Fe dyy
35 7.057577 1 Fe dzz 48 5.319904 1 Fe dxx
51 5.150180 1 Fe dyy 53 5.150180 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.598174D+00
MO Center= -7.4D-01, -8.3D-15, 1.8D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.691149 1 Fe gxxyy 110 -1.691149 1 Fe gxxzz
115 1.692812 1 Fe gyyyy 119 -1.692812 1 Fe gzzzz
33 -1.347445 1 Fe dyy 35 1.347445 1 Fe dzz
45 1.036800 1 Fe dyy 47 -1.036800 1 Fe dzz
39 -1.011722 1 Fe dyy 41 1.011722 1 Fe dzz
Vector 117 Occ=0.000000D+00 E= 6.598180D+00
MO Center= -7.4D-01, -5.6D-15, 1.8D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.382305 1 Fe gxxyz 116 3.385627 1 Fe gyyyz
118 3.385627 1 Fe gyzzz 34 -2.694897 1 Fe dyz
46 2.073611 1 Fe dyz 40 -2.023440 1 Fe dyz
52 0.526575 1 Fe dyz 94 -0.270383 1 Fe gxxyz
101 -0.253108 1 Fe gyyyz 103 -0.253108 1 Fe gyzzz
Vector 118 Occ=0.000000D+00 E= 6.604849D+00
MO Center= -7.4D-01, 1.4D-13, 1.8D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.399983 1 Fe gxyyy 113 3.399983 1 Fe gxyzz
106 3.295370 1 Fe gxxxy 31 -2.755753 1 Fe dxy
37 -2.137761 1 Fe dxy 43 1.941781 1 Fe dxy
112 0.904474 1 Fe gxyyz 114 0.904474 1 Fe gxzzz
107 0.876644 1 Fe gxxxz 32 -0.733094 1 Fe dxz
Vector 119 Occ=0.000000D+00 E= 6.604849D+00
MO Center= -7.4D-01, 2.1D-14, 6.7D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.399983 1 Fe gxyyz 114 3.399983 1 Fe gxzzz
107 3.295370 1 Fe gxxxz 32 -2.755753 1 Fe dxz
38 -2.137761 1 Fe dxz 44 1.941781 1 Fe dxz
111 -0.904474 1 Fe gxyyy 113 -0.904474 1 Fe gxyzz
106 -0.876644 1 Fe gxxxy 31 0.733094 1 Fe dxy
Vector 120 Occ=0.000000D+00 E= 6.707872D+00
MO Center= -7.0D-01, 5.9D-14, 1.4D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.572833 1 Fe px 105 -2.301981 1 Fe gxxxx
117 2.205577 1 Fe gyyzz 18 -2.171292 1 Fe px
30 2.141223 1 Fe dxx 36 1.782369 1 Fe dxx
108 -1.499404 1 Fe gxxyy 110 -1.499404 1 Fe gxxzz
132 1.450842 2 S s 33 -1.355909 1 Fe dyy
Vector 121 Occ=0.000000D+00 E= 7.131572D+00
MO Center= -7.4D-01, -5.2D-14, -1.3D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.021820 1 Fe py 13 9.709415 1 Fe py
71 -8.074138 1 Fe fxxy 76 -8.078111 1 Fe fyyy
78 -8.078118 1 Fe fyzz 22 6.946157 1 Fe py
81 -4.915677 1 Fe fxxy 86 -4.888007 1 Fe fyyy
88 -4.887999 1 Fe fyzz 16 1.794377 1 Fe py
Vector 122 Occ=0.000000D+00 E= 7.131572D+00
MO Center= -7.4D-01, -1.5D-14, -2.6D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.021820 1 Fe pz 14 9.709415 1 Fe pz
72 -8.074138 1 Fe fxxz 77 -8.078118 1 Fe fyyz
79 -8.078111 1 Fe fzzz 23 6.946157 1 Fe pz
82 -4.915677 1 Fe fxxz 87 -4.887999 1 Fe fyyz
89 -4.888007 1 Fe fzzz 17 1.794377 1 Fe pz
Vector 123 Occ=0.000000D+00 E= 7.218102D+00
MO Center= -7.9D-01, 1.2D-14, -8.1D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.906072 1 Fe px 12 10.209669 1 Fe px
70 -8.354359 1 Fe fxxx 73 -8.338831 1 Fe fxyy
75 -8.338831 1 Fe fxzz 21 6.791987 1 Fe px
80 -5.631862 1 Fe fxxx 83 -5.535673 1 Fe fxyy
85 -5.535673 1 Fe fxzz 7 -2.267820 1 Fe s
Vector 124 Occ=0.000000D+00 E= 8.741456D+00
MO Center= -7.4D-01, -1.7D-15, 4.1D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.189590 1 Fe fxyz 74 -2.156331 1 Fe fxyz
84 0.878363 1 Fe fxyz 155 -0.064307 2 S dyz
Vector 125 Occ=0.000000D+00 E= 8.741515D+00
MO Center= -7.4D-01, -1.4D-15, 4.0D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094795 1 Fe fxyy 65 -2.094795 1 Fe fxzz
73 -1.078160 1 Fe fxyy 75 1.078160 1 Fe fxzz
83 0.439179 1 Fe fxyy 85 -0.439179 1 Fe fxzz
154 -0.032153 2 S dyy 156 0.032153 2 S dzz
Vector 126 Occ=0.000000D+00 E= 8.747096D+00
MO Center= -7.4D-01, 5.8D-15, 8.6D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.563811 1 Fe fyzz 78 -1.307006 1 Fe fyzz
66 -0.855221 1 Fe fyyy 88 0.510282 1 Fe fyzz
76 0.436020 1 Fe fyyy 86 -0.170257 1 Fe fyyy
98 -0.080023 1 Fe gxyzz 113 0.031826 1 Fe gxyzz
96 0.026577 1 Fe gxyyy
Vector 127 Occ=0.000000D+00 E= 8.747096D+00
MO Center= -7.4D-01, 5.6D-15, 8.7D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.563811 1 Fe fyyz 77 -1.307006 1 Fe fyyz
69 -0.855221 1 Fe fzzz 87 0.510282 1 Fe fyyz
79 0.436020 1 Fe fzzz 89 -0.170257 1 Fe fzzz
97 -0.080023 1 Fe gxyyz 112 0.031826 1 Fe gxyyz
99 0.026577 1 Fe gxzzz
Vector 128 Occ=0.000000D+00 E= 8.793384D+00
MO Center= -7.3D-01, -7.2D-15, 2.8D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.030571 1 Fe fxxy 62 1.702116 1 Fe fxxz
71 -1.082423 1 Fe fxxy 72 -0.907336 1 Fe fxxz
81 0.565002 1 Fe fxxy 66 -0.508519 1 Fe fyyy
68 -0.510345 1 Fe fyzz 82 0.473610 1 Fe fxxz
67 -0.427794 1 Fe fyyz 69 -0.426263 1 Fe fzzz
Vector 129 Occ=0.000000D+00 E= 8.793384D+00
MO Center= -7.3D-01, -5.4D-15, 4.5D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.030571 1 Fe fxxz 61 -1.702116 1 Fe fxxy
72 -1.082423 1 Fe fxxz 71 0.907336 1 Fe fxxy
82 0.565002 1 Fe fxxz 67 -0.510345 1 Fe fyyz
69 -0.508519 1 Fe fzzz 81 -0.473610 1 Fe fxxy
66 0.426263 1 Fe fyyy 68 0.427794 1 Fe fyzz
Vector 130 Occ=0.000000D+00 E= 8.849524D+00
MO Center= -7.2D-01, 1.6D-15, 3.9D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.161721 1 Fe px 18 -1.804319 1 Fe px
63 -1.628269 1 Fe fxyy 65 -1.628269 1 Fe fxzz
60 1.081519 1 Fe fxxx 73 0.951320 1 Fe fxyy
75 0.951320 1 Fe fxzz 132 -0.757915 2 S s
7 0.600585 1 Fe s 70 -0.572080 1 Fe fxxx
Vector 131 Occ=0.000000D+00 E= 9.426317D+00
MO Center= -7.4D-01, 7.8D-16, -6.3D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.383060 1 Fe gxyzz 113 -3.349028 1 Fe gxyzz
96 -2.455336 1 Fe gxyyy 111 1.113449 1 Fe gxyyy
97 -0.081034 1 Fe gxyyz 112 0.036758 1 Fe gxyyz
68 0.027991 1 Fe fyzz 99 0.026949 1 Fe gxzzz
Vector 132 Occ=0.000000D+00 E= 9.426317D+00
MO Center= -7.4D-01, 8.6D-16, -6.4D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.383060 1 Fe gxyyz 112 -3.349028 1 Fe gxyyz
99 -2.455336 1 Fe gxzzz 114 1.113449 1 Fe gxzzz
98 0.081034 1 Fe gxyzz 113 -0.036758 1 Fe gxyzz
67 0.027991 1 Fe fyyz 96 -0.026949 1 Fe gxyyy
Vector 133 Occ=0.000000D+00 E= 9.438167D+00
MO Center= -7.4D-01, -6.1D-15, -1.0D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.478895 1 Fe gyyyz 103 -3.478895 1 Fe gyzzz
116 -1.578648 1 Fe gyyyz 118 1.578648 1 Fe gyzzz
Vector 134 Occ=0.000000D+00 E= 9.438189D+00
MO Center= -7.4D-01, -6.0D-15, -1.0D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.218829 1 Fe gyyzz 117 -2.366052 1 Fe gyyzz
100 -0.869481 1 Fe gyyyy 104 -0.869481 1 Fe gzzzz
115 0.395621 1 Fe gyyyy 119 0.395621 1 Fe gzzzz
4 0.039452 1 Fe s
Vector 135 Occ=0.000000D+00 E= 9.438887D+00
MO Center= -7.4D-01, 3.1D-15, -3.6D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.946481 1 Fe gxxyy 95 -3.946481 1 Fe gxxzz
108 -1.794171 1 Fe gxxyy 110 1.794171 1 Fe gxxzz
100 -0.658377 1 Fe gyyyy 104 0.658377 1 Fe gzzzz
115 0.302236 1 Fe gyyyy 119 -0.302236 1 Fe gzzzz
154 0.031221 2 S dyy 156 -0.031221 2 S dzz
Vector 136 Occ=0.000000D+00 E= 9.439186D+00
MO Center= -7.4D-01, 3.2D-15, -3.6D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.892939 1 Fe gxxyz 109 -3.588330 1 Fe gxxyz
101 -1.316774 1 Fe gyyyz 103 -1.316774 1 Fe gyzzz
116 0.604455 1 Fe gyyyz 118 0.604455 1 Fe gyzzz
155 0.062439 2 S dyz 84 -0.043877 1 Fe fxyz
74 0.025982 1 Fe fxyz
Vector 137 Occ=0.000000D+00 E= 9.503402D+00
MO Center= -7.4D-01, -3.3D-14, -2.8D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.398496 1 Fe gxxxy 96 -2.619195 1 Fe gxyyy
98 -2.605608 1 Fe gxyzz 106 -1.548869 1 Fe gxxxy
92 1.453577 1 Fe gxxxz 111 1.324031 1 Fe gxyyy
113 1.317878 1 Fe gxyzz 99 -1.120260 1 Fe gxzzz
97 -1.114449 1 Fe gxyyz 19 0.715587 1 Fe py
Vector 138 Occ=0.000000D+00 E= 9.503402D+00
MO Center= -7.4D-01, 2.2D-14, -6.4D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.398496 1 Fe gxxxz 99 -2.619195 1 Fe gxzzz
97 -2.605608 1 Fe gxyyz 107 -1.548869 1 Fe gxxxz
91 -1.453577 1 Fe gxxxy 112 1.317878 1 Fe gxyyz
114 1.324031 1 Fe gxzzz 96 1.120260 1 Fe gxyyy
98 1.114449 1 Fe gxyzz 20 0.715587 1 Fe pz
Vector 139 Occ=0.000000D+00 E= 9.694170D+00
MO Center= -7.4D-01, 4.2D-15, -2.9D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.808614 1 Fe gxxyy 95 3.808614 1 Fe gxxzz
15 2.328303 1 Fe px 108 -2.316629 1 Fe gxxyy
110 -2.316629 1 Fe gxxzz 18 -2.003539 1 Fe px
80 1.126709 1 Fe fxxx 139 1.107705 2 S px
90 -1.085552 1 Fe gxxxx 36 0.991049 1 Fe dxx
Vector 140 Occ=0.000000D+00 E= 1.108100D+01
MO Center= -7.5D-01, 6.3D-15, -2.4D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.833261 1 Fe s 3 7.889828 1 Fe s
48 6.964794 1 Fe dxx 51 6.856976 1 Fe dyy
53 6.856976 1 Fe dzz 102 -6.353345 1 Fe gyyzz
93 -6.187667 1 Fe gxxyy 95 -6.187667 1 Fe gxxzz
108 -5.829142 1 Fe gxxyy 110 -5.829142 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.217865D+01
MO Center= 1.3D+00, 4.7D-15, 1.0D-14, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.197633 2 S s 125 4.759968 2 S s
132 -3.298906 2 S s 122 -3.191726 2 S s
7 2.713283 1 Fe s 145 -2.502144 2 S dxx
148 -2.504967 2 S dyy 150 -2.504967 2 S dzz
151 -2.017001 2 S dxx 154 -2.002718 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.718856D+01
MO Center= 1.3D+00, 2.7D-16, 5.0D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.233450 2 S py 127 -1.085396 2 S py
137 -0.861604 2 S py 131 0.612048 2 S pz
140 0.559120 2 S py 128 -0.538582 2 S pz
43 -0.509910 1 Fe dxy 31 0.465035 1 Fe dxy
138 -0.427535 2 S pz 96 -0.386752 1 Fe gxyyy
Vector 143 Occ=0.000000D+00 E= 1.718856D+01
MO Center= 1.3D+00, 2.2D-15, -3.3D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.233450 2 S pz 128 -1.085396 2 S pz
138 -0.861604 2 S pz 130 -0.612048 2 S py
141 0.559120 2 S pz 127 0.538582 2 S py
44 -0.509910 1 Fe dxz 32 0.465035 1 Fe dxz
137 0.427535 2 S py 97 -0.386752 1 Fe gxyyz
Vector 144 Occ=0.000000D+00 E= 1.739772D+01
MO Center= 1.2D+00, 3.8D-16, 1.0D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.302907 1 Fe dxx 42 -2.383151 1 Fe dxx
3 -1.977545 1 Fe s 5 -1.867307 1 Fe s
90 -1.643837 1 Fe gxxxx 15 -1.454414 1 Fe px
129 -1.362754 2 S px 7 -1.264141 1 Fe s
102 1.218412 1 Fe gyyzz 18 1.200587 1 Fe px
Vector 145 Occ=0.000000D+00 E= 1.832488D+01
MO Center= -7.5D-01, 6.1D-14, 4.9D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.226922 1 Fe py 13 9.164400 1 Fe py
71 -4.344690 1 Fe fxxy 76 -4.345681 1 Fe fyyy
78 -4.345681 1 Fe fyzz 16 -4.187065 1 Fe py
61 -3.242752 1 Fe fxxy 66 -3.241128 1 Fe fyyy
68 -3.241129 1 Fe fyzz 22 2.475168 1 Fe py
Vector 146 Occ=0.000000D+00 E= 1.832488D+01
MO Center= -7.5D-01, -2.5D-15, 1.5D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.226922 1 Fe pz 14 9.164400 1 Fe pz
72 -4.344690 1 Fe fxxz 77 -4.345681 1 Fe fyyz
79 -4.345681 1 Fe fzzz 17 -4.187065 1 Fe pz
62 -3.242752 1 Fe fxxz 67 -3.241129 1 Fe fyyz
69 -3.241128 1 Fe fzzz 23 2.475168 1 Fe pz
Vector 147 Occ=0.000000D+00 E= 1.839670D+01
MO Center= -7.6D-01, 3.3D-14, 4.4D-14, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.052596 1 Fe px 12 9.483453 1 Fe px
70 -4.536535 1 Fe fxxx 73 -4.513479 1 Fe fxyy
75 -4.513479 1 Fe fxzz 15 -4.253346 1 Fe px
60 -3.258511 1 Fe fxxx 63 -3.260998 1 Fe fxyy
65 -3.260998 1 Fe fxzz 83 -2.721133 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.879041D+01
MO Center= -7.4D-01, -1.9D-14, -4.9D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.002628 1 Fe dyz 46 -14.867373 1 Fe dyz
94 -12.010322 1 Fe gxxyz 101 -12.009193 1 Fe gyyyz
103 -12.009193 1 Fe gyzzz 109 -9.589390 1 Fe gxxyz
116 -9.592502 1 Fe gyyyz 118 -9.592502 1 Fe gyzzz
40 -2.279904 1 Fe dyz 52 -0.665155 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.879042D+01
MO Center= -7.4D-01, -1.4D-14, -4.7D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.001316 1 Fe dyy 35 -9.001316 1 Fe dzz
45 -7.433687 1 Fe dyy 47 7.433687 1 Fe dzz
93 -6.005154 1 Fe gxxyy 95 6.005154 1 Fe gxxzz
100 -6.004598 1 Fe gyyyy 104 6.004598 1 Fe gzzzz
108 -4.794700 1 Fe gxxyy 110 4.794700 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.888697D+01
MO Center= -7.3D-01, -1.8D-14, -4.2D-16, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.197248 1 Fe dxy 43 -14.810870 1 Fe dxy
91 -12.050169 1 Fe gxxxy 96 -11.977863 1 Fe gxyyy
98 -11.977870 1 Fe gxyzz 111 -9.759475 1 Fe gxyyy
113 -9.759472 1 Fe gxyzz 106 -9.638103 1 Fe gxxxy
37 -2.055815 1 Fe dxy 32 1.369900 1 Fe dxz
Vector 151 Occ=0.000000D+00 E= 1.888697D+01
MO Center= -7.3D-01, 1.1D-14, -4.8D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.197248 1 Fe dxz 44 -14.810870 1 Fe dxz
92 -12.050169 1 Fe gxxxz 97 -11.977870 1 Fe gxyyz
99 -11.977863 1 Fe gxzzz 112 -9.759472 1 Fe gxyyz
114 -9.759475 1 Fe gxzzz 107 -9.638103 1 Fe gxxxz
38 -2.055815 1 Fe dxz 31 -1.369900 1 Fe dxy
Vector 152 Occ=0.000000D+00 E= 1.914148D+01
MO Center= -7.6D-01, -5.6D-14, -1.3D-13, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.490991 1 Fe s 5 27.061328 1 Fe s
33 -26.810630 1 Fe dyy 35 -26.810630 1 Fe dzz
30 -24.071869 1 Fe dxx 6 18.034613 1 Fe s
7 12.636108 1 Fe s 45 11.902724 1 Fe dyy
47 11.902724 1 Fe dzz 4 -9.893938 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.945300D+01
MO Center= -5.8D-01, 6.9D-15, 5.8D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 15.469582 1 Fe dxx 42 -10.175092 1 Fe dxx
90 -7.457194 1 Fe gxxxx 105 -6.592633 1 Fe gxxxx
3 -6.125729 1 Fe s 102 5.564758 1 Fe gyyzz
18 -5.458064 1 Fe px 108 -4.706422 1 Fe gxxyy
110 -4.706422 1 Fe gxxzz 93 -4.505885 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.128898D+01
MO Center= -7.4D-01, 3.5D-16, 2.3D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.193349 1 Fe s 30 -44.341977 1 Fe dxx
33 -44.048764 1 Fe dyy 35 -44.048764 1 Fe dzz
5 36.216842 1 Fe s 2 29.185791 1 Fe s
4 -24.394618 1 Fe s 6 20.318269 1 Fe s
7 16.297131 1 Fe s 51 12.105283 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946234D+02
MO Center= 1.3D+00, -7.3D-17, -7.4D-17, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950280 2 S s 122 -1.741395 2 S s
120 -1.553785 2 S s 124 1.182515 2 S s
125 1.108310 2 S s 123 0.841231 2 S s
132 -0.785320 2 S s 7 0.694473 1 Fe s
145 -0.603651 2 S dxx 148 -0.603576 2 S dyy
Line search:
step= 1.00 grad=-3.5D-06 hess= 1.3D-06 energy= -1661.273242 mode=accept
new step= 1.00 predicted energy= -1661.273242
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Fe 26.0000 -0.73814653 0.00000000 0.00000000
2 S 16.0000 1.29622748 0.00000000 0.00000000
Atomic Mass
-----------
Fe 55.934900
S 31.972070
Effective nuclear repulsion energy (a.u.) 108.2090779849
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.9249745099 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Fe aug-cc-pVTZ 25 119 8s7p5d3f2g
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
3.66D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1661.2732418931 2.91D-04 1.03D-04 1291.9
Total DFT energy = -1661.273241893057
One electron energy = -2500.940618127991
Coulomb energy = 812.211356555881
Exchange-Corr. energy = -80.753058305872
Nuclear repulsion energy = 108.209077984925
Numeric. integr. density = 40.999999993405
Total iterative time = 7.4s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566800D+02
MO Center= -7.4D-01, -2.3D-18, 9.1D-19, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987075 1 Fe s 2 -0.166797 1 Fe s
3 0.030503 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926961D+01
MO Center= 1.3D+00, 1.5D-16, 1.8D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654065 2 S s 120 0.411090 2 S s
Vector 3 Occ=1.000000D+00 E=-3.046614D+01
MO Center= -7.4D-01, 9.1D-15, 7.7D-15, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.975702 1 Fe s 1 0.178051 1 Fe s
5 0.064062 1 Fe s 4 -0.051965 1 Fe s
3 0.032794 1 Fe s 7 0.028561 1 Fe s
6 0.026264 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.629363D+01
MO Center= -7.4D-01, -1.0D-14, -1.5D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.998006 1 Fe py 11 0.066556 1 Fe pz
16 -0.058382 1 Fe py 19 0.049144 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.629363D+01
MO Center= -7.4D-01, 5.2D-16, -2.0D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.998006 1 Fe pz 10 -0.066556 1 Fe py
17 -0.058382 1 Fe pz 20 0.049144 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.627176D+01
MO Center= -7.4D-01, 5.6D-16, 6.1D-17, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000093 1 Fe px 15 -0.053978 1 Fe px
18 0.043817 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.249860D+00
MO Center= 1.3D+00, 1.7D-14, 3.9D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.586683 2 S s 122 0.524664 2 S s
121 -0.321498 2 S s 120 -0.119662 2 S s
124 0.029708 2 S s 125 0.026269 2 S s
Vector 8 Occ=1.000000D+00 E=-6.187825D+00
MO Center= 1.3D+00, -7.2D-15, -1.2D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.623865 2 S pz 130 0.336624 2 S py
128 0.332257 2 S pz 127 0.179279 2 S py
138 0.050001 2 S pz 137 0.026979 2 S py
Vector 9 Occ=1.000000D+00 E=-6.187825D+00
MO Center= 1.3D+00, 1.3D-14, -3.9D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.623865 2 S py 131 -0.336624 2 S pz
127 0.332257 2 S py 128 -0.179279 2 S pz
137 0.050001 2 S py 138 -0.026979 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.179408D+00
MO Center= 1.3D+00, 6.8D-15, 6.0D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708914 2 S px 126 0.377407 2 S px
136 0.057560 2 S px
Vector 11 Occ=1.000000D+00 E=-3.895022D+00
MO Center= -7.4D-01, 2.0D-15, 1.2D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.848112 1 Fe s 4 -0.243400 1 Fe s
6 -0.085428 1 Fe s 33 0.067279 1 Fe dyy
35 0.067279 1 Fe dzz 5 0.058716 1 Fe s
30 0.050399 1 Fe dxx 18 0.046489 1 Fe px
15 -0.044937 1 Fe px 2 -0.043252 1 Fe s
Vector 12 Occ=1.000000D+00 E=-2.671691D+00
MO Center= -7.4D-01, 1.1D-13, 5.5D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.998569 1 Fe py 19 0.176533 1 Fe py
16 -0.167014 1 Fe py 14 -0.136922 1 Fe pz
Vector 13 Occ=1.000000D+00 E=-2.671691D+00
MO Center= -7.4D-01, 8.7D-15, -1.7D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.998569 1 Fe pz 20 0.176533 1 Fe pz
17 -0.167014 1 Fe pz 13 0.136922 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.630148D+00
MO Center= -7.4D-01, 7.1D-15, 4.5D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.006297 1 Fe px 18 0.251089 1 Fe px
15 -0.235091 1 Fe px 21 -0.030672 1 Fe px
Vector 15 Occ=1.000000D+00 E=-9.488789D-01
MO Center= 1.1D+00, -2.6D-13, -1.7D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.703975 2 S s 123 -0.360112 2 S s
125 0.263363 2 S s 122 -0.216707 2 S s
30 0.164872 1 Fe dxx 18 0.140099 1 Fe px
121 0.100915 2 S s 15 -0.094748 1 Fe px
3 -0.064626 1 Fe s 12 -0.063784 1 Fe px
Vector 16 Occ=1.000000D+00 E=-6.815790D-01
MO Center= -7.4D-01, 1.1D-13, -1.8D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.681047 1 Fe dyz 52 0.073843 1 Fe dyz
40 -0.032962 1 Fe dyz 46 0.029302 1 Fe dyz
Vector 17 Occ=1.000000D+00 E=-6.815773D-01
MO Center= -7.4D-01, 1.2D-13, -6.0D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.840523 1 Fe dyy 35 -0.840523 1 Fe dzz
51 0.036922 1 Fe dyy 53 -0.036922 1 Fe dzz
Vector 18 Occ=1.000000D+00 E=-6.656193D-01
MO Center= -3.5D-01, -3.9D-13, -7.7D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.886870 1 Fe dxx 33 -0.428221 1 Fe dyy
35 -0.428221 1 Fe dzz 18 0.221362 1 Fe px
139 -0.194161 2 S px 15 -0.182724 1 Fe px
124 -0.149562 2 S s 125 -0.123007 2 S s
136 -0.110307 2 S px 132 -0.106601 2 S s
Vector 19 Occ=1.000000D+00 E=-6.555058D-01
MO Center= -5.7D-01, -2.4D-14, 2.8D-14, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.583009 1 Fe dxy 32 -0.235202 1 Fe dxz
140 0.161376 2 S py 49 0.086861 1 Fe dxy
137 0.078707 2 S py 130 -0.056465 2 S py
152 -0.049033 2 S dxy 43 0.040057 1 Fe dxy
143 0.034500 2 S py 19 0.032767 1 Fe py
Vector 20 Occ=1.000000D+00 E=-6.555058D-01
MO Center= -5.7D-01, -1.7D-13, 6.1D-13, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.583009 1 Fe dxz 31 0.235202 1 Fe dxy
141 0.161376 2 S pz 50 0.086861 1 Fe dxz
138 0.078707 2 S pz 131 -0.056465 2 S pz
153 -0.049033 2 S dxz 44 0.040057 1 Fe dxz
144 0.034500 2 S pz 20 0.032767 1 Fe pz
Vector 21 Occ=1.000000D+00 E=-5.309706D-01
MO Center= 5.8D-01, -9.3D-13, -1.6D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.472677 2 S px 30 0.304809 1 Fe dxx
15 -0.251113 1 Fe px 136 0.214231 2 S px
33 -0.199311 1 Fe dyy 35 -0.199311 1 Fe dzz
4 -0.188164 1 Fe s 125 0.180153 2 S s
18 0.169109 1 Fe px 5 -0.167742 1 Fe s
Vector 22 Occ=1.000000D+00 E=-5.171094D-01
MO Center= 1.0D+00, 5.9D-12, 1.1D-11, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.525337 2 S pz 32 0.486711 1 Fe dxz
140 -0.282809 2 S py 31 0.262015 1 Fe dxy
138 -0.241275 2 S pz 144 -0.231187 2 S pz
131 0.168818 2 S pz 137 -0.129888 2 S py
143 -0.124457 2 S py 130 0.090881 2 S py
Vector 23 Occ=1.000000D+00 E=-5.171094D-01
MO Center= 1.0D+00, 3.2D-12, -2.5D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.525337 2 S py 31 0.486711 1 Fe dxy
141 0.282809 2 S pz 32 -0.262015 1 Fe dxz
137 -0.241275 2 S py 143 -0.231187 2 S py
130 0.168818 2 S py 138 0.129888 2 S pz
144 0.124457 2 S pz 131 -0.090881 2 S pz
Vector 24 Occ=0.000000D+00 E=-3.295332D-01
MO Center= -1.1D+00, 4.0D-13, 1.4D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.400924 1 Fe px 139 -0.304836 2 S px
7 -0.300290 1 Fe s 4 -0.276739 1 Fe s
5 -0.233142 1 Fe s 30 -0.223872 1 Fe dxx
142 -0.173892 2 S px 6 0.167773 1 Fe s
132 0.138849 2 S s 136 -0.132612 2 S px
Vector 25 Occ=0.000000D+00 E=-2.140055D-01
MO Center= -7.8D-01, -1.0D-11, -5.6D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.001656 1 Fe py 25 0.397221 1 Fe py
17 0.394833 1 Fe pz 19 -0.275076 1 Fe py
143 -0.197275 2 S py 140 -0.194164 2 S py
26 0.156577 1 Fe pz 152 -0.120567 2 S dxy
20 -0.108430 1 Fe pz 137 -0.082700 2 S py
Vector 26 Occ=0.000000D+00 E=-2.140055D-01
MO Center= -7.8D-01, -1.9D-12, -5.8D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.001656 1 Fe pz 26 0.397221 1 Fe pz
16 -0.394833 1 Fe py 20 -0.275076 1 Fe pz
144 -0.197275 2 S pz 141 -0.194164 2 S pz
25 -0.156577 1 Fe py 153 -0.120567 2 S dxz
19 0.108430 1 Fe py 138 -0.082700 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.322502D-01
MO Center= 3.8D-01, -3.8D-11, -3.7D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.648478 1 Fe px 7 0.570175 1 Fe s
8 0.327722 1 Fe s 15 0.326854 1 Fe px
125 -0.291250 2 S s 124 -0.289772 2 S s
27 0.195224 1 Fe px 48 -0.170067 1 Fe dxx
5 -0.146493 1 Fe s 18 -0.144692 1 Fe px
Vector 28 Occ=0.000000D+00 E=-1.032373D-01
MO Center= -2.6D+00, -7.7D-10, -7.8D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.274682 2 S s 7 -1.093010 1 Fe s
8 0.958030 1 Fe s 24 -0.766461 1 Fe px
4 -0.417806 1 Fe s 133 -0.407963 2 S px
5 -0.396213 1 Fe s 15 -0.327438 1 Fe px
27 -0.303210 1 Fe px 142 -0.276537 2 S px
Vector 29 Occ=0.000000D+00 E=-8.133519D-02
MO Center= -6.5D-01, -5.4D-10, -5.0D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.373009 1 Fe dyz 52 0.462604 1 Fe dyz
34 -0.207662 1 Fe dyz 155 0.197637 2 S dyz
40 0.059389 1 Fe dyz 149 0.047408 2 S dyz
84 0.036487 1 Fe fxyz
Vector 30 Occ=0.000000D+00 E=-8.133507D-02
MO Center= -6.5D-01, -5.0D-10, -4.7D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.686504 1 Fe dyy 59 -0.686504 1 Fe dzz
51 0.231302 1 Fe dyy 53 -0.231302 1 Fe dzz
33 -0.103831 1 Fe dyy 35 0.103831 1 Fe dzz
154 0.098819 2 S dyy 156 -0.098819 2 S dzz
39 0.029695 1 Fe dyy 41 -0.029695 1 Fe dzz
Vector 31 Occ=0.000000D+00 E=-8.036012D-02
MO Center= 4.8D-02, 1.3D-09, 9.8D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.769230 1 Fe py 16 -0.664302 1 Fe py
29 0.458285 1 Fe pz 17 -0.395773 1 Fe pz
134 0.352750 2 S py 19 0.280193 1 Fe py
135 0.210158 2 S pz 20 0.166931 1 Fe pz
25 -0.162316 1 Fe py 152 0.119032 2 S dxy
Vector 32 Occ=0.000000D+00 E=-8.036012D-02
MO Center= 4.8D-02, 3.9D-10, 6.6D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.769230 1 Fe pz 17 -0.664302 1 Fe pz
28 -0.458285 1 Fe py 16 0.395773 1 Fe py
135 0.352750 2 S pz 20 0.280193 1 Fe pz
134 -0.210158 2 S py 19 -0.166931 1 Fe py
26 -0.162316 1 Fe pz 153 0.119032 2 S dxz
Vector 33 Occ=0.000000D+00 E=-6.574736D-02
MO Center= 1.5D+00, 4.5D-10, 4.6D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.441721 2 S s 7 4.379161 1 Fe s
24 1.917318 1 Fe px 133 1.339617 2 S px
57 -1.038278 1 Fe dyy 59 -1.038278 1 Fe dzz
8 0.935217 1 Fe s 54 0.788117 1 Fe dxx
27 0.611769 1 Fe px 4 0.369959 1 Fe s
Vector 34 Occ=0.000000D+00 E=-5.761231D-02
MO Center= -1.5D+00, 7.0D-11, -8.6D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.474209 1 Fe dxz 55 -1.232655 1 Fe dxy
26 0.294163 1 Fe pz 144 -0.268273 2 S pz
25 -0.245964 1 Fe py 50 0.235019 1 Fe dxz
143 0.224315 2 S py 49 -0.196511 1 Fe dxy
17 0.185274 1 Fe pz 29 -0.170104 1 Fe pz
Vector 35 Occ=0.000000D+00 E=-5.761231D-02
MO Center= -1.5D+00, -8.6D-10, -7.2D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.474209 1 Fe dxy 56 1.232655 1 Fe dxz
25 0.294163 1 Fe py 143 -0.268273 2 S py
26 0.245964 1 Fe pz 49 0.235019 1 Fe dxy
144 -0.224315 2 S pz 50 0.196511 1 Fe dxz
16 0.185274 1 Fe py 28 -0.170104 1 Fe py
Vector 36 Occ=0.000000D+00 E=-4.347825D-02
MO Center= -1.9D+00, 1.1D-09, 1.1D-09, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.957460 1 Fe s 132 -4.087869 2 S s
8 2.976973 1 Fe s 133 2.159905 2 S px
24 2.091374 1 Fe px 54 -1.588893 1 Fe dxx
57 -1.523549 1 Fe dyy 59 -1.523549 1 Fe dzz
15 1.157149 1 Fe px 27 -0.998239 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.796744D-02
MO Center= 1.2D-01, -6.7D-10, -6.9D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.903668 1 Fe s 132 -7.012961 2 S s
24 4.447309 1 Fe px 8 -2.967857 1 Fe s
133 2.359757 2 S px 54 1.855512 1 Fe dxx
27 -1.080844 1 Fe px 4 0.595288 1 Fe s
15 -0.559001 1 Fe px 5 -0.394696 1 Fe s
Vector 38 Occ=0.000000D+00 E=-1.872258D-02
MO Center= 5.9D-01, 4.4D-10, 5.9D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.354830 2 S pz 134 1.765331 2 S py
56 -1.656578 1 Fe dxz 55 -1.241877 1 Fe dxy
29 -0.957475 1 Fe pz 28 -0.717785 1 Fe py
26 -0.575090 1 Fe pz 25 -0.431124 1 Fe py
50 -0.378549 1 Fe dxz 144 -0.376309 2 S pz
Vector 39 Occ=0.000000D+00 E=-1.872258D-02
MO Center= 5.9D-01, 8.0D-11, -5.5D-11, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.354830 2 S py 135 -1.765331 2 S pz
55 -1.656578 1 Fe dxy 56 1.241877 1 Fe dxz
28 -0.957475 1 Fe py 29 0.717785 1 Fe pz
25 -0.575090 1 Fe py 26 0.431124 1 Fe pz
49 -0.378549 1 Fe dxy 143 -0.376309 2 S py
Vector 40 Occ=0.000000D+00 E=-9.806312D-03
MO Center= -3.8D-01, -8.0D-10, -8.2D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.037485 1 Fe s 133 -2.519711 2 S px
7 -2.398642 1 Fe s 132 1.761272 2 S s
57 -1.262416 1 Fe dyy 59 -1.262416 1 Fe dzz
125 -1.155887 2 S s 15 -0.926723 1 Fe px
24 0.842912 1 Fe px 51 -0.431888 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 2.319494D-02
MO Center= -6.9D-02, 2.0D-09, 8.8D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -3.239774 1 Fe py 16 3.121729 1 Fe py
134 1.961847 2 S py 26 -1.422547 1 Fe pz
55 -1.407204 1 Fe dxy 17 1.370714 1 Fe pz
19 -1.112893 1 Fe py 135 0.861424 2 S pz
28 0.825013 1 Fe py 56 -0.617887 1 Fe dxz
Vector 42 Occ=0.000000D+00 E= 2.319494D-02
MO Center= -6.9D-02, -3.4D-10, 8.0D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -3.239774 1 Fe pz 17 3.121729 1 Fe pz
135 1.961847 2 S pz 25 1.422547 1 Fe py
56 -1.407204 1 Fe dxz 16 -1.370714 1 Fe py
20 -1.112893 1 Fe pz 134 -0.861424 2 S py
29 0.825013 1 Fe pz 55 0.617887 1 Fe dxy
Vector 43 Occ=0.000000D+00 E= 2.523863D-02
MO Center= -5.2D-01, -1.3D-09, -1.3D-09, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.461599 2 S s 7 -19.975893 1 Fe s
24 -10.005591 1 Fe px 15 -3.671101 1 Fe px
54 -3.051936 1 Fe dxx 133 -3.008138 2 S px
57 2.239775 1 Fe dyy 59 2.239775 1 Fe dzz
18 2.095687 1 Fe px 142 -2.093880 2 S px
Vector 44 Occ=0.000000D+00 E= 6.549561D-02
MO Center= -4.5D-01, -3.7D-12, -4.3D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.008879 1 Fe dyz 58 -1.657593 1 Fe dyz
34 -0.629864 1 Fe dyz 155 0.452410 2 S dyz
40 -0.200771 1 Fe dyz 84 0.150113 1 Fe fxyz
109 0.145895 1 Fe gxxyz 116 0.135664 1 Fe gyyyz
118 0.135664 1 Fe gyzzz 149 0.111293 2 S dyz
Vector 45 Occ=0.000000D+00 E= 6.549588D-02
MO Center= -4.5D-01, -3.1D-12, -3.5D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.004438 1 Fe dyy 53 -1.004438 1 Fe dzz
57 -0.828796 1 Fe dyy 59 0.828796 1 Fe dzz
33 -0.314931 1 Fe dyy 35 0.314931 1 Fe dzz
154 0.226205 2 S dyy 156 -0.226205 2 S dzz
39 -0.100385 1 Fe dyy 41 0.100385 1 Fe dzz
Vector 46 Occ=0.000000D+00 E= 6.884318D-02
MO Center= 3.6D-01, 1.1D-12, 1.9D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.604939 1 Fe s 132 -12.988116 2 S s
24 6.105871 1 Fe px 133 5.339812 2 S px
57 -4.645298 1 Fe dyy 59 -4.645298 1 Fe dzz
8 3.724025 1 Fe s 54 -3.297105 1 Fe dxx
5 -2.611248 1 Fe s 48 -2.325133 1 Fe dxx
Vector 47 Occ=0.000000D+00 E= 8.249215D-02
MO Center= -9.3D-01, -2.3D-11, 1.2D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.572081 1 Fe dxy 134 -2.323589 2 S py
49 -2.075177 1 Fe dxy 56 -1.377231 1 Fe dxz
135 1.244175 2 S pz 50 1.111161 1 Fe dxz
143 1.035940 2 S py 25 0.823343 1 Fe py
31 0.610368 1 Fe dxy 144 -0.554698 2 S pz
Vector 48 Occ=0.000000D+00 E= 8.249215D-02
MO Center= -9.3D-01, -4.4D-11, -8.2D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.572081 1 Fe dxz 135 -2.323589 2 S pz
50 -2.075177 1 Fe dxz 55 1.377231 1 Fe dxy
134 -1.244175 2 S py 49 -1.111161 1 Fe dxy
144 1.035940 2 S pz 26 0.823343 1 Fe pz
32 0.610368 1 Fe dxz 143 0.554698 2 S py
Vector 49 Occ=0.000000D+00 E= 9.483019D-02
MO Center= -5.2D-01, 6.3D-11, 6.6D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 29.653149 2 S s 7 -24.163852 1 Fe s
24 -15.439394 1 Fe px 133 -8.007276 2 S px
15 4.858875 1 Fe px 54 -4.095621 1 Fe dxx
8 3.279038 1 Fe s 125 -2.595232 2 S s
4 -2.334320 1 Fe s 18 -2.304254 1 Fe px
Vector 50 Occ=0.000000D+00 E= 1.516431D-01
MO Center= 1.5D-01, -2.1D-11, -2.2D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.758021 1 Fe s 132 -20.418701 2 S s
24 10.620693 1 Fe px 15 7.866511 1 Fe px
18 -5.500904 1 Fe px 125 -4.929426 2 S s
142 4.749615 2 S px 57 -3.634125 1 Fe dyy
59 -3.634125 1 Fe dzz 133 2.439006 2 S px
Vector 51 Occ=0.000000D+00 E= 1.855816D-01
MO Center= 7.4D-01, 1.1D-11, 1.0D-11, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.406453 2 S dyz 52 -1.036911 1 Fe dyz
84 0.652969 1 Fe fxyz 58 0.385334 1 Fe dyz
149 0.304546 2 S dyz 34 0.254010 1 Fe dyz
40 0.073594 1 Fe dyz 116 -0.058257 1 Fe gyyyz
118 -0.058257 1 Fe gyzzz 74 -0.041723 1 Fe fxyz
Vector 52 Occ=0.000000D+00 E= 1.855816D-01
MO Center= 7.4D-01, 9.8D-12, 9.1D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.703226 2 S dyy 156 -0.703226 2 S dzz
51 -0.518456 1 Fe dyy 53 0.518456 1 Fe dzz
83 0.326485 1 Fe fxyy 85 -0.326485 1 Fe fxzz
57 0.192667 1 Fe dyy 59 -0.192667 1 Fe dzz
148 0.152273 2 S dyy 150 -0.152273 2 S dzz
Vector 53 Occ=0.000000D+00 E= 1.870373D-01
MO Center= 1.4D+00, -1.1D-11, -9.6D-12, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.434887 2 S py 134 2.405494 2 S py
144 -1.794121 2 S pz 135 1.772464 2 S pz
140 0.688833 2 S py 141 0.507560 2 S pz
16 0.453571 1 Fe py 28 -0.438979 1 Fe py
55 -0.428078 1 Fe dxy 19 -0.405811 1 Fe py
Vector 54 Occ=0.000000D+00 E= 1.870373D-01
MO Center= 1.4D+00, -7.6D-12, -8.2D-12, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.434887 2 S pz 135 2.405494 2 S pz
143 1.794121 2 S py 134 -1.772464 2 S py
141 0.688833 2 S pz 140 -0.507560 2 S py
17 0.453571 1 Fe pz 29 -0.438979 1 Fe pz
56 -0.428078 1 Fe dxz 20 -0.405811 1 Fe pz
Vector 55 Occ=0.000000D+00 E= 2.291423D-01
MO Center= 1.3D-01, -1.0D-11, -1.0D-11, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.378303 2 S s 15 -10.691392 1 Fe px
7 -10.474916 1 Fe s 18 6.343152 1 Fe px
24 -5.209533 1 Fe px 133 -4.452141 2 S px
48 -3.321999 1 Fe dxx 4 -1.717335 1 Fe s
12 -1.321300 1 Fe px 8 1.254558 1 Fe s
Vector 56 Occ=0.000000D+00 E= 2.963336D-01
MO Center= 1.1D+00, -6.3D-12, -6.5D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.742103 2 S s 7 -5.901796 1 Fe s
15 -5.524498 1 Fe px 24 -5.484174 1 Fe px
142 -3.895529 2 S px 54 -2.886145 1 Fe dxx
18 2.781565 1 Fe px 125 -2.147946 2 S s
48 -1.498583 1 Fe dxx 51 -1.501544 1 Fe dyy
Vector 57 Occ=0.000000D+00 E= 3.299049D-01
MO Center= 6.5D-01, 3.8D-12, 7.5D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.700831 1 Fe pz 144 -2.187084 2 S pz
135 2.101524 2 S pz 50 1.819473 1 Fe dxz
20 -1.457263 1 Fe pz 16 1.422080 1 Fe py
56 -1.257584 1 Fe dxz 143 -1.151575 2 S py
153 1.128004 2 S dxz 134 1.106524 2 S py
Vector 58 Occ=0.000000D+00 E= 3.299049D-01
MO Center= 6.5D-01, 1.9D-12, -1.2D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.700831 1 Fe py 143 -2.187084 2 S py
134 2.101524 2 S py 49 1.819473 1 Fe dxy
19 -1.457263 1 Fe py 17 -1.422080 1 Fe pz
55 -1.257584 1 Fe dxy 144 1.151575 2 S pz
152 1.128004 2 S dxy 135 -1.106524 2 S pz
Vector 59 Occ=0.000000D+00 E= 3.610038D-01
MO Center= -9.7D-01, -5.0D-11, -4.5D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.080402 1 Fe s 48 -6.771835 1 Fe dxx
51 -6.097951 1 Fe dyy 53 -6.097951 1 Fe dzz
57 -5.267689 1 Fe dyy 59 -5.267689 1 Fe dzz
54 -5.155846 1 Fe dxx 8 3.732725 1 Fe s
125 3.538312 2 S s 132 -2.627670 2 S s
Vector 60 Occ=0.000000D+00 E= 3.782165D-01
MO Center= -6.7D-01, 4.8D-12, 7.1D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.547950 1 Fe pz 20 -3.201187 1 Fe pz
82 -2.562948 1 Fe fxxz 26 -2.516149 1 Fe pz
87 -2.519224 1 Fe fyyz 89 -2.519225 1 Fe fzzz
14 1.831046 1 Fe pz 135 0.989994 2 S pz
77 -0.637562 1 Fe fyyz 79 -0.637562 1 Fe fzzz
Vector 61 Occ=0.000000D+00 E= 3.782165D-01
MO Center= -6.7D-01, 6.8D-11, -2.0D-12, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.547950 1 Fe py 19 -3.201187 1 Fe py
81 -2.562948 1 Fe fxxy 25 -2.516149 1 Fe py
86 -2.519225 1 Fe fyyy 88 -2.519224 1 Fe fyzz
13 1.831046 1 Fe py 134 0.989994 2 S py
76 -0.637562 1 Fe fyyy 78 -0.637562 1 Fe fyzz
Vector 62 Occ=0.000000D+00 E= 4.726775D-01
MO Center= 9.6D-01, -1.0D-11, -1.0D-11, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.434320 1 Fe px 132 17.156835 2 S s
125 -14.796138 2 S s 7 -13.243918 1 Fe s
18 -12.852091 1 Fe px 24 -8.420768 1 Fe px
133 -5.784552 2 S px 142 4.120971 2 S px
124 3.572043 2 S s 5 2.791812 1 Fe s
Vector 63 Occ=0.000000D+00 E= 5.627309D-01
MO Center= -1.5D-01, 3.3D-12, 3.3D-12, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.752590 1 Fe s 132 -11.116143 2 S s
24 6.547517 1 Fe px 51 -2.476882 1 Fe dyy
53 -2.476882 1 Fe dzz 80 2.379916 1 Fe fxxx
125 -2.313106 2 S s 57 -2.177187 1 Fe dyy
59 -2.177187 1 Fe dzz 4 2.109620 1 Fe s
Vector 64 Occ=0.000000D+00 E= 5.816943D-01
MO Center= -7.4D-01, 1.6D-13, 6.9D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.424918 1 Fe fyyz 89 -0.808310 1 Fe fzzz
77 -0.108102 1 Fe fyyz 88 0.076609 1 Fe fyzz
67 0.053814 1 Fe fyyz 79 0.036033 1 Fe fzzz
112 -0.025914 1 Fe gxyyz 86 -0.025536 1 Fe fyyy
Vector 65 Occ=0.000000D+00 E= 5.816943D-01
MO Center= -7.4D-01, 1.6D-13, 6.9D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.424918 1 Fe fyzz 86 -0.808310 1 Fe fyyy
78 -0.108102 1 Fe fyzz 87 -0.076609 1 Fe fyyz
68 0.053814 1 Fe fyzz 76 0.036033 1 Fe fyyy
113 -0.025914 1 Fe gxyzz 89 0.025536 1 Fe fzzz
Vector 66 Occ=0.000000D+00 E= 6.224209D-01
MO Center= -6.0D-01, 4.7D-14, 5.9D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.010724 1 Fe fxyz 155 -0.604767 2 S dyz
52 0.201539 1 Fe dyz 74 -0.182370 1 Fe fxyz
149 -0.157234 2 S dyz 64 0.087024 1 Fe fxyz
40 -0.069849 1 Fe dyz 34 -0.053036 1 Fe dyz
58 -0.036508 1 Fe dyz 109 -0.029616 1 Fe gxxyz
Vector 67 Occ=0.000000D+00 E= 6.224210D-01
MO Center= -6.0D-01, 4.2D-14, 5.7D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.005362 1 Fe fxyy 85 -2.005362 1 Fe fxzz
154 -0.302384 2 S dyy 156 0.302384 2 S dzz
51 0.100764 1 Fe dyy 53 -0.100764 1 Fe dzz
73 -0.091185 1 Fe fxyy 75 0.091185 1 Fe fxzz
148 -0.078617 2 S dyy 150 0.078617 2 S dzz
Vector 68 Occ=0.000000D+00 E= 6.687461D-01
MO Center= -7.3D-01, -4.0D-13, -1.3D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.232239 1 Fe dyz 34 3.217688 1 Fe dyz
52 -2.104832 1 Fe dyz 109 -1.482765 1 Fe gxxyz
116 -1.484272 1 Fe gyyyz 118 -1.484272 1 Fe gyzzz
46 0.871053 1 Fe dyz 58 0.719723 1 Fe dyz
101 -0.387455 1 Fe gyyyz 103 -0.387455 1 Fe gyzzz
Vector 69 Occ=0.000000D+00 E= 6.687469D-01
MO Center= -7.3D-01, -3.3D-13, -1.2D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.116120 1 Fe dyy 41 -2.116120 1 Fe dzz
33 1.608843 1 Fe dyy 35 -1.608843 1 Fe dzz
51 -1.052417 1 Fe dyy 53 1.052417 1 Fe dzz
108 -0.741382 1 Fe gxxyy 110 0.741382 1 Fe gxxzz
115 -0.742136 1 Fe gyyyy 119 0.742136 1 Fe gzzzz
Vector 70 Occ=0.000000D+00 E= 6.966729D-01
MO Center= -1.0D+00, 4.8D-12, -1.7D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.847367 1 Fe dxy 31 2.943617 1 Fe dxy
49 -2.410810 1 Fe dxy 16 -1.798459 1 Fe py
38 -1.423425 1 Fe dxz 19 1.396920 1 Fe py
111 -1.355576 1 Fe gxyyy 113 -1.355576 1 Fe gxyzz
106 -1.330245 1 Fe gxxxy 32 -1.089062 1 Fe dxz
Vector 71 Occ=0.000000D+00 E= 6.966729D-01
MO Center= -1.0D+00, 4.0D-12, 9.4D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.847367 1 Fe dxz 32 2.943617 1 Fe dxz
50 -2.410810 1 Fe dxz 17 -1.798459 1 Fe pz
37 1.423425 1 Fe dxy 20 1.396920 1 Fe pz
112 -1.355576 1 Fe gxyyz 114 -1.355576 1 Fe gxzzz
107 -1.330245 1 Fe gxxxz 31 1.089062 1 Fe dxy
Vector 72 Occ=0.000000D+00 E= 7.898934D-01
MO Center= -9.3D-01, -2.7D-12, -2.6D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.463384 1 Fe px 132 -8.686835 2 S s
7 7.418531 1 Fe s 18 -6.937074 1 Fe px
24 3.682821 1 Fe px 48 3.149812 1 Fe dxx
83 -2.466277 1 Fe fxyy 85 -2.466277 1 Fe fxzz
133 2.316013 2 S px 125 -1.634186 2 S s
Vector 73 Occ=0.000000D+00 E= 8.687344D-01
MO Center= -8.3D-02, 1.7D-13, 2.5D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.622086 1 Fe fxxz 17 1.857859 1 Fe pz
38 1.648246 1 Fe dxz 153 1.474193 2 S dxz
32 1.286837 1 Fe dxz 81 1.135422 1 Fe fxxy
20 -1.003272 1 Fe pz 144 -0.864340 2 S pz
87 -0.812006 1 Fe fyyz 89 -0.812005 1 Fe fzzz
Vector 74 Occ=0.000000D+00 E= 8.687344D-01
MO Center= -8.3D-02, 6.4D-13, -2.6D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.622086 1 Fe fxxy 16 1.857859 1 Fe py
37 1.648246 1 Fe dxy 152 1.474193 2 S dxy
31 1.286837 1 Fe dxy 82 -1.135422 1 Fe fxxz
19 -1.003272 1 Fe py 143 -0.864340 2 S py
86 -0.812005 1 Fe fyyy 88 -0.812006 1 Fe fyzz
Vector 75 Occ=0.000000D+00 E= 9.116836D-01
MO Center= -7.7D-01, -1.6D-12, -9.6D-13, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.892885 1 Fe s 5 10.899278 1 Fe s
36 -9.211423 1 Fe dxx 39 -9.007484 1 Fe dyy
41 -9.007484 1 Fe dzz 48 -8.912633 1 Fe dxx
51 -8.217006 1 Fe dyy 53 -8.217006 1 Fe dzz
30 -7.806195 1 Fe dxx 33 -7.657421 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.196098D+00
MO Center= -2.7D-03, -5.0D-14, -9.8D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.384118 1 Fe px 15 -6.197306 1 Fe px
125 -5.370694 2 S s 5 4.109386 1 Fe s
83 -3.995269 1 Fe fxyy 85 -3.995269 1 Fe fxzz
39 -3.408605 1 Fe dyy 41 -3.408605 1 Fe dzz
6 -2.721243 1 Fe s 33 -2.630574 1 Fe dyy
Vector 77 Occ=0.000000D+00 E= 1.255276D+00
MO Center= 6.9D-02, -1.2D-12, -1.2D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.356173 1 Fe px 15 -24.324895 1 Fe px
125 8.075864 2 S s 80 -4.851877 1 Fe fxxx
132 -4.775953 2 S s 83 -2.969478 1 Fe fxyy
85 -2.969478 1 Fe fxzz 7 2.721338 1 Fe s
5 -2.384380 1 Fe s 154 -2.346667 2 S dyy
Vector 78 Occ=0.000000D+00 E= 1.263720D+00
MO Center= -7.4D-01, 4.4D-14, 2.2D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.452017 1 Fe pz 17 -24.927162 1 Fe pz
82 -5.473805 1 Fe fxxz 87 -5.344152 1 Fe fyyz
89 -5.344151 1 Fe fzzz 14 2.407444 1 Fe pz
23 -1.560444 1 Fe pz 26 -1.472946 1 Fe pz
77 -1.184486 1 Fe fyyz 79 -1.184486 1 Fe fzzz
Vector 79 Occ=0.000000D+00 E= 1.263720D+00
MO Center= -7.4D-01, 2.5D-12, 2.1D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.452017 1 Fe py 16 -24.927162 1 Fe py
81 -5.473805 1 Fe fxxy 86 -5.344151 1 Fe fyyy
88 -5.344152 1 Fe fyzz 13 2.407444 1 Fe py
22 -1.560444 1 Fe py 25 -1.472946 1 Fe py
76 -1.184486 1 Fe fyyy 78 -1.184486 1 Fe fyzz
Vector 80 Occ=0.000000D+00 E= 1.436182D+00
MO Center= 7.2D-01, -1.1D-12, -1.3D-12, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -13.771175 2 S s 18 -13.653492 1 Fe px
7 13.208444 1 Fe s 125 12.542768 2 S s
24 6.621926 1 Fe px 80 5.827412 1 Fe fxxx
15 5.645819 1 Fe px 151 -5.066201 2 S dxx
83 3.533498 1 Fe fxyy 85 3.533498 1 Fe fxzz
Vector 81 Occ=0.000000D+00 E= 1.510182D+00
MO Center= 1.3D+00, 2.2D-13, 3.7D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.947165 2 S pz 138 -1.613115 2 S pz
144 -1.550901 2 S pz 20 1.242907 1 Fe pz
135 1.133782 2 S pz 140 1.016890 2 S py
82 -0.987997 1 Fe fxxz 137 -0.842435 2 S py
143 -0.809945 2 S py 19 0.649097 1 Fe py
Vector 82 Occ=0.000000D+00 E= 1.510182D+00
MO Center= 1.3D+00, 1.1D-13, 1.5D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.947165 2 S py 137 -1.613115 2 S py
143 -1.550901 2 S py 19 1.242907 1 Fe py
134 1.133782 2 S py 141 -1.016890 2 S pz
81 -0.987997 1 Fe fxxy 138 0.842435 2 S pz
144 0.809945 2 S pz 20 -0.649097 1 Fe pz
Vector 83 Occ=0.000000D+00 E= 1.858177D+00
MO Center= 9.7D-01, -1.7D-14, -6.3D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.691517 2 S px 80 3.150633 1 Fe fxxx
30 2.817633 1 Fe dxx 36 2.804209 1 Fe dxx
151 -2.789131 2 S dxx 5 2.463106 1 Fe s
39 -2.309331 1 Fe dyy 41 -2.309331 1 Fe dzz
6 -2.103744 1 Fe s 136 -1.981277 2 S px
Vector 84 Occ=0.000000D+00 E= 1.927240D+00
MO Center= 1.3D+00, -1.1D-13, -1.2D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.910581 2 S dyz 155 -1.246047 2 S dyz
109 -0.397703 1 Fe gxxyz 74 0.346469 1 Fe fxyz
84 0.338100 1 Fe fxyz 52 0.151838 1 Fe dyz
34 0.141084 1 Fe dyz 40 0.094970 1 Fe dyz
116 -0.061626 1 Fe gyyyz 118 -0.061626 1 Fe gyzzz
Vector 85 Occ=0.000000D+00 E= 1.927240D+00
MO Center= 1.3D+00, -1.2D-13, -1.4D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.955290 2 S dyy 150 -0.955290 2 S dzz
154 -0.623023 2 S dyy 156 0.623023 2 S dzz
108 -0.198852 1 Fe gxxyy 110 0.198852 1 Fe gxxzz
73 0.173235 1 Fe fxyy 75 -0.173235 1 Fe fxzz
83 0.169050 1 Fe fxyy 85 -0.169050 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.034924D+00
MO Center= 1.6D-01, -2.7D-13, -1.4D-13, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -10.037379 1 Fe dxx 5 9.629015 1 Fe s
30 -9.225527 1 Fe dxx 39 -7.953739 1 Fe dyy
41 -7.953739 1 Fe dzz 7 7.872796 1 Fe s
33 -7.459350 1 Fe dyy 35 -7.459350 1 Fe dzz
18 -6.452774 1 Fe px 48 -4.811673 1 Fe dxx
Vector 87 Occ=0.000000D+00 E= 2.090983D+00
MO Center= 1.2D+00, 9.0D-14, 1.5D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.666193 2 S dxz 153 -1.661650 2 S dxz
32 -1.217083 1 Fe dxz 38 -1.084416 1 Fe dxz
146 0.978285 2 S dxy 152 -0.975618 2 S dxy
112 0.721064 1 Fe gxyyz 114 0.721064 1 Fe gxzzz
31 -0.714596 1 Fe dxy 107 0.696884 1 Fe gxxxz
Vector 88 Occ=0.000000D+00 E= 2.090983D+00
MO Center= 1.2D+00, 7.2D-14, -3.6D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.666193 2 S dxy 152 -1.661650 2 S dxy
31 -1.217083 1 Fe dxy 37 -1.084416 1 Fe dxy
147 -0.978285 2 S dxz 153 0.975618 2 S dxz
111 0.721064 1 Fe gxyyy 113 0.721064 1 Fe gxyzz
32 0.714596 1 Fe dxz 106 0.696884 1 Fe gxxxy
Vector 89 Occ=0.000000D+00 E= 2.200339D+00
MO Center= 4.7D-02, -1.1D-13, -5.3D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.902744 1 Fe s 18 11.420588 1 Fe px
5 10.272021 1 Fe s 15 -8.642484 1 Fe px
39 -7.969763 1 Fe dyy 41 -7.969763 1 Fe dzz
36 -7.308648 1 Fe dxx 33 -7.010923 1 Fe dyy
35 -7.010923 1 Fe dzz 30 -6.809082 1 Fe dxx
Vector 90 Occ=0.000000D+00 E= 2.233540D+00
MO Center= -7.9D-01, -7.3D-14, 7.3D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.069849 1 Fe dyz 40 3.753035 1 Fe dyz
116 -3.652949 1 Fe gyyyz 118 -3.652949 1 Fe gyzzz
109 -3.525132 1 Fe gxxyz 52 -1.146669 1 Fe dyz
46 0.815352 1 Fe dyz 94 -0.660482 1 Fe gxxyz
101 -0.643524 1 Fe gyyyz 103 -0.643524 1 Fe gyzzz
Vector 91 Occ=0.000000D+00 E= 2.233542D+00
MO Center= -7.9D-01, -8.3D-14, 7.2D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.534923 1 Fe dyy 35 -2.534923 1 Fe dzz
39 1.876518 1 Fe dyy 41 -1.876518 1 Fe dzz
115 -1.826474 1 Fe gyyyy 119 1.826474 1 Fe gzzzz
108 -1.762566 1 Fe gxxyy 110 1.762566 1 Fe gxxzz
51 -0.573335 1 Fe dyy 53 0.573335 1 Fe dzz
Vector 92 Occ=0.000000D+00 E= 2.285112D+00
MO Center= -7.6D-01, 1.1D-13, 1.1D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.131716 1 Fe dxy 37 3.871542 1 Fe dxy
106 -3.775385 1 Fe gxxxy 111 -3.534056 1 Fe gxyyy
113 -3.534056 1 Fe gxyzz 49 -1.418030 1 Fe dxy
43 0.849880 1 Fe dxy 32 -0.677499 1 Fe dxz
96 -0.658890 1 Fe gxyyy 98 -0.658890 1 Fe gxyzz
Vector 93 Occ=0.000000D+00 E= 2.285112D+00
MO Center= -7.6D-01, -3.4D-13, 1.0D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.131716 1 Fe dxz 38 3.871542 1 Fe dxz
107 -3.775385 1 Fe gxxxz 112 -3.534056 1 Fe gxyyz
114 -3.534056 1 Fe gxzzz 50 -1.418030 1 Fe dxz
44 0.849880 1 Fe dxz 31 0.677499 1 Fe dxy
97 -0.658890 1 Fe gxyyz 99 -0.658890 1 Fe gxzzz
Vector 94 Occ=0.000000D+00 E= 2.326865D+00
MO Center= -7.5D-01, 8.8D-15, -6.8D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.758575 1 Fe fyzz 88 -1.452434 1 Fe fyzz
76 -0.919524 1 Fe fyyy 86 0.484144 1 Fe fyyy
113 -0.158085 1 Fe gxyzz 68 0.151301 1 Fe fyzz
111 0.052697 1 Fe gxyyy 66 -0.050434 1 Fe fyyy
Vector 95 Occ=0.000000D+00 E= 2.326865D+00
MO Center= -7.5D-01, 1.2D-14, -6.8D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.758575 1 Fe fyyz 87 -1.452434 1 Fe fyyz
79 -0.919524 1 Fe fzzz 89 0.484144 1 Fe fzzz
112 -0.158085 1 Fe gxyyz 67 0.151301 1 Fe fyyz
114 0.052697 1 Fe gxzzz 69 -0.050434 1 Fe fzzz
Vector 96 Occ=0.000000D+00 E= 2.359511D+00
MO Center= -4.9D-01, -8.2D-13, 8.9D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.312576 1 Fe dyy 41 -4.312576 1 Fe dzz
5 4.083607 1 Fe s 33 -4.028315 1 Fe dyy
35 -4.028315 1 Fe dzz 132 3.651047 2 S s
18 3.568752 1 Fe px 30 3.207172 1 Fe dxx
105 -2.960761 1 Fe gxxxx 139 2.797600 2 S px
Vector 97 Occ=0.000000D+00 E= 2.372388D+00
MO Center= -6.7D-01, 5.7D-13, 7.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.250110 1 Fe fxyy 75 -2.250110 1 Fe fxzz
83 -1.252123 1 Fe fxyy 85 1.252123 1 Fe fxzz
33 -0.234800 1 Fe dyy 35 0.234800 1 Fe dzz
108 0.185449 1 Fe gxxyy 110 -0.185449 1 Fe gxxzz
115 0.172897 1 Fe gyyyy 119 -0.172897 1 Fe gzzzz
Vector 98 Occ=0.000000D+00 E= 2.372388D+00
MO Center= -6.7D-01, 5.8D-13, 7.6D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.500221 1 Fe fxyz 84 -2.504246 1 Fe fxyz
34 -0.469598 1 Fe dyz 109 0.370897 1 Fe gxxyz
116 0.345791 1 Fe gyyyz 118 0.345791 1 Fe gyzzz
40 -0.342572 1 Fe dyz 155 0.298328 2 S dyz
64 0.242752 1 Fe fxyz 149 -0.192522 2 S dyz
Vector 99 Occ=0.000000D+00 E= 2.427565D+00
MO Center= -6.3D-01, 4.0D-13, -4.5D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.068223 1 Fe fxxy 72 -1.958283 1 Fe fxxz
19 1.664984 1 Fe py 16 -1.627998 1 Fe py
20 -1.576478 1 Fe pz 81 -1.579357 1 Fe fxxy
17 1.541458 1 Fe pz 82 1.495403 1 Fe fxxz
106 0.662592 1 Fe gxxxy 107 -0.627371 1 Fe gxxxz
Vector 100 Occ=0.000000D+00 E= 2.427565D+00
MO Center= -6.3D-01, 3.3D-13, 3.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.068223 1 Fe fxxz 71 1.958283 1 Fe fxxy
20 1.664984 1 Fe pz 17 -1.627998 1 Fe pz
19 1.576478 1 Fe py 82 -1.579357 1 Fe fxxz
16 -1.541458 1 Fe py 81 -1.495403 1 Fe fxxy
107 0.662592 1 Fe gxxxz 106 0.627371 1 Fe gxxxy
Vector 101 Occ=0.000000D+00 E= 2.494993D+00
MO Center= -7.1D-01, -3.7D-13, -2.0D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.666753 1 Fe px 18 -6.310485 1 Fe px
125 -2.385700 2 S s 73 1.798031 1 Fe fxyy
75 1.798031 1 Fe fxzz 83 -1.685242 1 Fe fxyy
85 -1.685242 1 Fe fxzz 30 -1.476918 1 Fe dxx
48 1.407711 1 Fe dxx 36 -1.389048 1 Fe dxx
Vector 102 Occ=0.000000D+00 E= 2.991124D+00
MO Center= -7.4D-01, -4.0D-14, -1.9D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.110175 1 Fe gyyyz 118 -3.110175 1 Fe gyzzz
101 -0.307468 1 Fe gyyyz 103 0.307468 1 Fe gyzzz
Vector 103 Occ=0.000000D+00 E= 2.991124D+00
MO Center= -7.4D-01, -4.1D-14, -1.9D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.663786 1 Fe gyyzz 115 -0.778282 1 Fe gyyyy
119 -0.778282 1 Fe gzzzz 102 -0.461400 1 Fe gyyzz
100 0.076768 1 Fe gyyyy 104 0.076768 1 Fe gzzzz
4 -0.045312 1 Fe s
Vector 104 Occ=0.000000D+00 E= 3.005731D+00
MO Center= -7.3D-01, 7.0D-14, -8.7D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.242590 1 Fe gxyzz 112 2.142293 1 Fe gxyyz
111 -2.080870 1 Fe gxyyy 114 -0.714100 1 Fe gxzzz
98 -0.625628 1 Fe gxyzz 97 -0.214699 1 Fe gxyyz
96 0.208542 1 Fe gxyyy 99 0.071566 1 Fe gxzzz
78 0.061901 1 Fe fyzz
Vector 105 Occ=0.000000D+00 E= 3.005731D+00
MO Center= -7.3D-01, 7.0D-14, -8.9D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.242590 1 Fe gxyyz 113 -2.142293 1 Fe gxyzz
114 -2.080870 1 Fe gxzzz 111 0.714100 1 Fe gxyyy
97 -0.625628 1 Fe gxyyz 98 0.214699 1 Fe gxyzz
99 0.208542 1 Fe gxzzz 96 -0.071566 1 Fe gxyyy
77 0.061901 1 Fe fyyz
Vector 106 Occ=0.000000D+00 E= 3.019654D+00
MO Center= -7.1D-01, 4.7D-14, -8.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.125924 1 Fe gxxyz 116 -1.122513 1 Fe gyyyz
118 -1.122513 1 Fe gyzzz 94 -0.697223 1 Fe gxxyz
155 -0.212869 2 S dyz 84 0.139833 1 Fe fxyz
101 0.129111 1 Fe gyyyz 103 0.129111 1 Fe gyzzz
149 0.129071 2 S dyz 34 -0.076557 1 Fe dyz
Vector 107 Occ=0.000000D+00 E= 3.019655D+00
MO Center= -7.1D-01, 4.4D-14, -8.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.562963 1 Fe gxxyy 110 -3.562963 1 Fe gxxzz
115 -0.561256 1 Fe gyyyy 119 0.561256 1 Fe gzzzz
93 -0.348613 1 Fe gxxyy 95 0.348613 1 Fe gxxzz
154 -0.106435 2 S dyy 156 0.106435 2 S dzz
83 0.069916 1 Fe fxyy 85 -0.069916 1 Fe fxzz
Vector 108 Occ=0.000000D+00 E= 3.112489D+00
MO Center= -7.0D-01, 3.8D-15, -3.0D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 43.804229 1 Fe pz 17 -36.250492 1 Fe pz
87 -3.863755 1 Fe fyyz 89 -3.863755 1 Fe fzzz
82 -2.957833 1 Fe fxxz 72 -2.592706 1 Fe fxxz
14 2.567293 1 Fe pz 107 2.366707 1 Fe gxxxz
112 -2.230287 1 Fe gxyyz 114 -2.230277 1 Fe gxzzz
Vector 109 Occ=0.000000D+00 E= 3.112489D+00
MO Center= -7.0D-01, 1.3D-13, -5.3D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 43.804229 1 Fe py 16 -36.250492 1 Fe py
86 -3.863755 1 Fe fyyy 88 -3.863755 1 Fe fyzz
81 -2.957833 1 Fe fxxy 71 -2.592706 1 Fe fxxy
13 2.567293 1 Fe py 106 2.366707 1 Fe gxxxy
111 -2.230277 1 Fe gxyyy 113 -2.230287 1 Fe gxyzz
Vector 110 Occ=0.000000D+00 E= 3.156592D+00
MO Center= -7.4D-01, 2.6D-14, -8.6D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 56.863339 1 Fe pz 17 -47.451591 1 Fe pz
82 -5.416825 1 Fe fxxz 87 -4.665269 1 Fe fyyz
89 -4.665268 1 Fe fzzz 14 3.147896 1 Fe pz
77 -2.779719 1 Fe fyyz 79 -2.779720 1 Fe fzzz
23 -2.709625 1 Fe pz 72 -2.454238 1 Fe fxxz
Vector 111 Occ=0.000000D+00 E= 3.156592D+00
MO Center= -7.4D-01, 4.9D-14, 2.7D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 56.863339 1 Fe py 16 -47.451591 1 Fe py
81 -5.416825 1 Fe fxxy 86 -4.665268 1 Fe fyyy
88 -4.665269 1 Fe fyzz 13 3.147896 1 Fe py
76 -2.779720 1 Fe fyyy 78 -2.779719 1 Fe fyzz
22 -2.709625 1 Fe py 71 -2.454238 1 Fe fxxy
Vector 112 Occ=0.000000D+00 E= 3.247248D+00
MO Center= -6.7D-01, 5.0D-14, 6.3D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 70.128858 1 Fe px 15 -57.434089 1 Fe px
80 -6.975235 1 Fe fxxx 83 -6.374165 1 Fe fxyy
85 -6.374165 1 Fe fxzz 12 4.113102 1 Fe px
21 -3.512425 1 Fe px 70 -3.480356 1 Fe fxxx
7 -3.452257 1 Fe s 73 -3.369244 1 Fe fxyy
Vector 113 Occ=0.000000D+00 E= 3.486473D+00
MO Center= -3.0D-01, 3.9D-14, -2.7D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.762298 1 Fe px 15 -6.975579 1 Fe px
7 -4.350958 1 Fe s 132 4.142300 2 S s
108 4.063023 1 Fe gxxyy 110 4.063023 1 Fe gxxzz
80 -3.738040 1 Fe fxxx 125 -3.132589 2 S s
151 3.119419 2 S dxx 30 -2.849949 1 Fe dxx
Vector 114 Occ=0.000000D+00 E= 3.842139D+00
MO Center= 9.4D-01, 1.1D-14, -1.9D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.920177 1 Fe px 125 -10.158005 2 S s
124 -7.231242 2 S s 15 -7.164004 1 Fe px
132 6.439636 2 S s 7 -5.651908 1 Fe s
154 3.697715 2 S dyy 156 3.697715 2 S dzz
151 3.232409 2 S dxx 123 3.080489 2 S s
Vector 115 Occ=0.000000D+00 E= 4.924192D+00
MO Center= -7.7D-01, -5.8D-14, 3.9D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.335539 1 Fe s 36 8.360993 1 Fe dxx
39 7.874896 1 Fe dyy 41 7.874896 1 Fe dzz
30 7.618934 1 Fe dxx 33 7.151423 1 Fe dyy
35 7.151423 1 Fe dzz 48 5.323722 1 Fe dxx
51 5.151324 1 Fe dyy 53 5.151324 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.461292D+00
MO Center= -7.4D-01, 3.0D-14, 1.3D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.412094 1 Fe gyyyz 118 3.412094 1 Fe gyzzz
109 3.379717 1 Fe gxxyz 34 -2.721196 1 Fe dyz
40 -2.056757 1 Fe dyz 46 2.046481 1 Fe dyz
52 0.534707 1 Fe dyz 101 -0.273321 1 Fe gyyyz
103 -0.273321 1 Fe gyzzz 94 -0.223280 1 Fe gxxyz
Vector 117 Occ=0.000000D+00 E= 6.461294D+00
MO Center= -7.4D-01, 2.8D-14, 1.2D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.706046 1 Fe gyyyy 119 -1.706046 1 Fe gzzzz
108 1.689857 1 Fe gxxyy 110 -1.689857 1 Fe gxxzz
33 -1.360596 1 Fe dyy 35 1.360596 1 Fe dzz
39 -1.028379 1 Fe dyy 41 1.028379 1 Fe dzz
45 1.023239 1 Fe dyy 47 -1.023239 1 Fe dzz
Vector 118 Occ=0.000000D+00 E= 6.515026D+00
MO Center= -7.4D-01, 1.6D-14, 9.1D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.510884 1 Fe gxyyy 113 3.510885 1 Fe gxyzz
106 3.397928 1 Fe gxxxy 31 -2.851251 1 Fe dxy
37 -2.218487 1 Fe dxy 43 1.975917 1 Fe dxy
19 0.723394 1 Fe py 49 0.603731 1 Fe dxy
16 -0.564554 1 Fe py 112 -0.445028 1 Fe gxyyz
Vector 119 Occ=0.000000D+00 E= 6.515026D+00
MO Center= -7.4D-01, 3.5D-14, 1.8D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.510885 1 Fe gxyyz 114 3.510884 1 Fe gxzzz
107 3.397928 1 Fe gxxxz 32 -2.851251 1 Fe dxz
38 -2.218487 1 Fe dxz 44 1.975917 1 Fe dxz
20 0.723394 1 Fe pz 50 0.603731 1 Fe dxz
17 -0.564554 1 Fe pz 111 0.445028 1 Fe gxyyy
Vector 120 Occ=0.000000D+00 E= 6.583004D+00
MO Center= -7.0D-01, 5.7D-15, 2.4D-14, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.596160 1 Fe px 105 -2.354563 1 Fe gxxxx
18 -2.329046 1 Fe px 30 2.256296 1 Fe dxx
117 2.173142 1 Fe gyyzz 36 1.891590 1 Fe dxx
108 -1.575590 1 Fe gxxyy 110 -1.575590 1 Fe gxxzz
132 1.444191 2 S s 7 -1.300537 1 Fe s
Vector 121 Occ=0.000000D+00 E= 7.030345D+00
MO Center= -7.4D-01, -1.2D-13, -1.4D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.521852 1 Fe py 13 9.687628 1 Fe py
71 -8.060076 1 Fe fxxy 76 -8.069671 1 Fe fyyy
78 -8.069671 1 Fe fyzz 22 6.888178 1 Fe py
81 -4.939805 1 Fe fxxy 86 -4.907599 1 Fe fyyy
88 -4.907599 1 Fe fyzz 16 1.323001 1 Fe py
Vector 122 Occ=0.000000D+00 E= 7.030345D+00
MO Center= -7.4D-01, -2.9D-14, -2.5D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.521852 1 Fe pz 14 9.687628 1 Fe pz
72 -8.060076 1 Fe fxxz 77 -8.069671 1 Fe fyyz
79 -8.069671 1 Fe fzzz 23 6.888178 1 Fe pz
82 -4.939805 1 Fe fxxz 87 -4.907599 1 Fe fyyz
89 -4.907599 1 Fe fzzz 17 1.323001 1 Fe pz
Vector 123 Occ=0.000000D+00 E= 7.146266D+00
MO Center= -7.8D-01, 9.7D-14, -5.5D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.340922 1 Fe px 12 10.223342 1 Fe px
70 -8.373431 1 Fe fxxx 73 -8.360443 1 Fe fxyy
75 -8.360443 1 Fe fxzz 21 6.768388 1 Fe px
80 -5.662596 1 Fe fxxx 83 -5.566847 1 Fe fxyy
85 -5.566847 1 Fe fxzz 7 -2.313826 1 Fe s
Vector 124 Occ=0.000000D+00 E= 8.557153D+00
MO Center= -7.4D-01, 3.9D-14, 1.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.559147 1 Fe fyzz 78 -1.324814 1 Fe fyzz
66 -0.853027 1 Fe fyyy 88 0.518894 1 Fe fyzz
76 0.441590 1 Fe fyyy 86 -0.172960 1 Fe fyyy
67 -0.148949 1 Fe fyyz 77 0.077108 1 Fe fyyz
69 0.049648 1 Fe fzzz 98 -0.039399 1 Fe gxyzz
Vector 125 Occ=0.000000D+00 E= 8.557153D+00
MO Center= -7.4D-01, 3.9D-14, 1.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.559147 1 Fe fyyz 77 -1.324814 1 Fe fyyz
69 -0.853027 1 Fe fzzz 87 0.518894 1 Fe fyyz
79 0.441590 1 Fe fzzz 89 -0.172960 1 Fe fzzz
68 0.148949 1 Fe fyzz 78 -0.077108 1 Fe fyzz
66 -0.049648 1 Fe fyyy 97 -0.039399 1 Fe gxyyz
Vector 126 Occ=0.000000D+00 E= 8.605905D+00
MO Center= -7.4D-01, 2.6D-14, 5.8D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094104 1 Fe fxyy 65 -2.094104 1 Fe fxzz
73 -1.090633 1 Fe fxyy 75 1.090633 1 Fe fxzz
83 0.445000 1 Fe fxyy 85 -0.445000 1 Fe fxzz
154 -0.032411 2 S dyy 156 0.032411 2 S dzz
Vector 127 Occ=0.000000D+00 E= 8.605909D+00
MO Center= -7.4D-01, 2.6D-14, 5.8D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.188207 1 Fe fxyz 74 -2.181265 1 Fe fxyz
84 0.890001 1 Fe fxyz 155 -0.064822 2 S dyz
94 0.026488 1 Fe gxxyz
Vector 128 Occ=0.000000D+00 E= 8.640587D+00
MO Center= -7.3D-01, 2.2D-14, 4.1D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.608413 1 Fe fxxy 71 -1.437998 1 Fe fxxy
81 0.720664 1 Fe fxxy 66 -0.658404 1 Fe fyyy
68 -0.658319 1 Fe fyzz 62 -0.435508 1 Fe fxxz
76 0.335695 1 Fe fyyy 78 0.335652 1 Fe fyzz
16 0.271979 1 Fe py 72 0.240092 1 Fe fxxz
Vector 129 Occ=0.000000D+00 E= 8.640587D+00
MO Center= -7.3D-01, 1.1D-14, 7.2D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.608413 1 Fe fxxz 72 -1.437998 1 Fe fxxz
82 0.720664 1 Fe fxxz 67 -0.658319 1 Fe fyyz
69 -0.658404 1 Fe fzzz 61 0.435508 1 Fe fxxy
77 0.335652 1 Fe fyyz 79 0.335695 1 Fe fzzz
17 0.271979 1 Fe pz 71 -0.240092 1 Fe fxxy
Vector 130 Occ=0.000000D+00 E= 8.684065D+00
MO Center= -7.2D-01, -1.4D-14, 1.1D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.242946 1 Fe px 18 -1.832921 1 Fe px
63 -1.628603 1 Fe fxyy 65 -1.628603 1 Fe fxzz
60 1.079821 1 Fe fxxx 73 0.934926 1 Fe fxyy
75 0.934926 1 Fe fxzz 132 -0.766068 2 S s
70 -0.610423 1 Fe fxxx 7 0.601812 1 Fe s
Vector 131 Occ=0.000000D+00 E= 9.286954D+00
MO Center= -7.4D-01, -4.6D-14, -1.2D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.221020 1 Fe gyyzz 117 -2.385815 1 Fe gyyzz
100 -0.869693 1 Fe gyyyy 104 -0.869693 1 Fe gzzzz
115 0.398684 1 Fe gyyyy 119 0.398684 1 Fe gzzzz
4 0.039400 1 Fe s
Vector 132 Occ=0.000000D+00 E= 9.286956D+00
MO Center= -7.4D-01, -4.5D-14, -1.2D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.480204 1 Fe gyyyz 103 -3.480204 1 Fe gyzzz
116 -1.591592 1 Fe gyyyz 118 1.591592 1 Fe gyzzz
Vector 133 Occ=0.000000D+00 E= 9.320931D+00
MO Center= -7.4D-01, -2.0D-14, -6.1D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.381181 1 Fe gxyzz 113 -3.367735 1 Fe gxyzz
96 -2.461050 1 Fe gxyyy 111 1.122912 1 Fe gxyyy
Vector 134 Occ=0.000000D+00 E= 9.320931D+00
MO Center= -7.4D-01, -2.0D-14, -6.1D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.381181 1 Fe gxyyz 112 -3.367735 1 Fe gxyyz
99 -2.461050 1 Fe gxzzz 114 1.122912 1 Fe gxzzz
Vector 135 Occ=0.000000D+00 E= 9.336176D+00
MO Center= -7.4D-01, -4.6D-15, -6.0D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.891397 1 Fe gxxyz 109 -3.640064 1 Fe gxxyz
101 -1.320908 1 Fe gyyyz 103 -1.320908 1 Fe gyzzz
116 0.580123 1 Fe gyyyz 118 0.580123 1 Fe gyzzz
155 0.062984 2 S dyz 84 -0.048597 1 Fe fxyz
74 0.034762 1 Fe fxyz 34 0.028457 1 Fe dyz
Vector 136 Occ=0.000000D+00 E= 9.336209D+00
MO Center= -7.4D-01, -5.3D-15, -6.1D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.945697 1 Fe gxxyy 95 -3.945697 1 Fe gxxzz
108 -1.820032 1 Fe gxxyy 110 1.820032 1 Fe gxxzz
100 -0.660456 1 Fe gyyyy 104 0.660456 1 Fe gzzzz
115 0.290059 1 Fe gyyyy 119 -0.290059 1 Fe gzzzz
154 0.031492 2 S dyy 156 -0.031492 2 S dzz
Vector 137 Occ=0.000000D+00 E= 9.392473D+00
MO Center= -7.4D-01, -1.9D-14, -7.7D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.675468 1 Fe gxxxy 96 -2.833820 1 Fe gxyyy
98 -2.835517 1 Fe gxyzz 106 -1.701893 1 Fe gxxxy
111 1.425846 1 Fe gxyyy 113 1.426619 1 Fe gxyzz
19 0.775664 1 Fe py 16 -0.681271 1 Fe py
81 -0.390203 1 Fe fxxy 92 -0.370603 1 Fe gxxxz
Vector 138 Occ=0.000000D+00 E= 9.392473D+00
MO Center= -7.4D-01, -1.7D-14, -7.3D-14, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.675468 1 Fe gxxxz 97 -2.835517 1 Fe gxyyz
99 -2.833820 1 Fe gxzzz 107 -1.701893 1 Fe gxxxz
112 1.426619 1 Fe gxyyz 114 1.425846 1 Fe gxzzz
20 0.775664 1 Fe pz 17 -0.681271 1 Fe pz
82 -0.390203 1 Fe fxxz 91 0.370603 1 Fe gxxxy
Vector 139 Occ=0.000000D+00 E= 9.579094D+00
MO Center= -7.4D-01, -1.7D-14, -3.3D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.758656 1 Fe gxxyy 95 3.758656 1 Fe gxxzz
108 -2.388297 1 Fe gxxyy 110 -2.388297 1 Fe gxxzz
15 2.359813 1 Fe px 18 -2.022512 1 Fe px
80 1.134863 1 Fe fxxx 90 -1.111941 1 Fe gxxxx
139 1.116685 2 S px 36 1.054782 1 Fe dxx
Vector 140 Occ=0.000000D+00 E= 1.099600D+01
MO Center= -7.5D-01, -3.2D-14, -2.3D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.962599 1 Fe s 3 8.037623 1 Fe s
48 7.021259 1 Fe dxx 51 6.913764 1 Fe dyy
53 6.913764 1 Fe dzz 102 -6.347951 1 Fe gyyzz
93 -6.197879 1 Fe gxxyy 95 -6.197879 1 Fe gxxzz
108 -5.800903 1 Fe gxxyy 110 -5.800903 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.215894D+01
MO Center= 1.3D+00, 1.9D-15, 1.7D-15, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.192876 2 S s 125 4.760411 2 S s
132 -3.297607 2 S s 122 -3.192474 2 S s
7 2.709823 1 Fe s 145 -2.501662 2 S dxx
148 -2.502380 2 S dyy 150 -2.502380 2 S dzz
151 -2.016028 2 S dxx 154 -2.002422 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.716856D+01
MO Center= 1.3D+00, -2.3D-15, -4.0D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.209488 2 S pz 128 -1.064110 2 S pz
138 -0.844032 2 S pz 130 0.658237 2 S py
127 -0.579119 2 S py 141 0.547925 2 S pz
44 -0.512209 1 Fe dxz 32 0.471017 1 Fe dxz
137 -0.459346 2 S py 97 -0.389047 1 Fe gxyyz
Vector 143 Occ=0.000000D+00 E= 1.716856D+01
MO Center= 1.3D+00, 1.9D-15, -6.5D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.209488 2 S py 127 -1.064110 2 S py
137 -0.844032 2 S py 131 -0.658237 2 S pz
128 0.579119 2 S pz 140 0.547925 2 S py
43 -0.512209 1 Fe dxy 31 0.471017 1 Fe dxy
138 0.459346 2 S pz 96 -0.389047 1 Fe gxyyy
Vector 144 Occ=0.000000D+00 E= 1.738876D+01
MO Center= 1.2D+00, 2.9D-17, -3.2D-16, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.418926 1 Fe dxx 42 -2.461682 1 Fe dxx
3 -1.996377 1 Fe s 5 -1.870680 1 Fe s
90 -1.707719 1 Fe gxxxx 15 -1.402313 1 Fe px
129 -1.358943 2 S px 7 -1.277081 1 Fe s
102 1.267878 1 Fe gyyzz 105 -1.242229 1 Fe gxxxx
Vector 145 Occ=0.000000D+00 E= 1.821009D+01
MO Center= -7.5D-01, 6.0D-14, 3.6D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.351735 1 Fe py 13 9.259828 1 Fe py
71 -4.395422 1 Fe fxxy 76 -4.398415 1 Fe fyyy
78 -4.398415 1 Fe fyzz 16 -4.233543 1 Fe py
61 -3.272154 1 Fe fxxy 66 -3.268329 1 Fe fyyy
68 -3.268329 1 Fe fyzz 22 2.507922 1 Fe py
Vector 146 Occ=0.000000D+00 E= 1.821009D+01
MO Center= -7.5D-01, 1.6D-14, 1.6D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.351735 1 Fe pz 14 9.259828 1 Fe pz
72 -4.395422 1 Fe fxxz 77 -4.398415 1 Fe fyyz
79 -4.398415 1 Fe fzzz 17 -4.233543 1 Fe pz
62 -3.272154 1 Fe fxxz 67 -3.268329 1 Fe fyyz
69 -3.268329 1 Fe fzzz 23 2.507922 1 Fe pz
Vector 147 Occ=0.000000D+00 E= 1.830474D+01
MO Center= -7.5D-01, 3.0D-14, 2.6D-14, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.071930 1 Fe px 12 9.501795 1 Fe px
70 -4.553650 1 Fe fxxx 73 -4.530393 1 Fe fxyy
75 -4.530393 1 Fe fxzz 15 -4.247323 1 Fe px
60 -3.258236 1 Fe fxxx 63 -3.261486 1 Fe fxyy
65 -3.261486 1 Fe fxzz 83 -2.731555 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.869279D+01
MO Center= -7.4D-01, -2.6D-14, -4.8D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.004419 1 Fe dyz 46 -14.870279 1 Fe dyz
94 -12.013913 1 Fe gxxyz 101 -12.008022 1 Fe gyyyz
103 -12.008022 1 Fe gyzzz 109 -9.590961 1 Fe gxxyz
116 -9.596547 1 Fe gyyyz 118 -9.596547 1 Fe gyzzz
40 -2.277353 1 Fe dyz 52 -0.665749 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.869280D+01
MO Center= -7.4D-01, -2.7D-14, -5.1D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.002210 1 Fe dyy 35 -9.002210 1 Fe dzz
45 -7.435140 1 Fe dyy 47 7.435140 1 Fe dzz
93 -6.006958 1 Fe gxxyy 95 6.006958 1 Fe gxxzz
100 -6.004011 1 Fe gyyyy 104 6.004011 1 Fe gzzzz
108 -4.795480 1 Fe gxxyy 110 4.795480 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.882338D+01
MO Center= -7.3D-01, 2.0D-14, 6.3D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.184996 1 Fe dxy 43 -14.803698 1 Fe dxy
91 -12.043673 1 Fe gxxxy 96 -11.968914 1 Fe gxyyy
98 -11.968912 1 Fe gxyzz 111 -9.755192 1 Fe gxyyy
113 -9.755192 1 Fe gxyzz 106 -9.632040 1 Fe gxxxy
37 -2.054181 1 Fe dxy 32 -1.557522 1 Fe dxz
Vector 151 Occ=0.000000D+00 E= 1.882338D+01
MO Center= -7.3D-01, 9.8D-15, -1.3D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.184996 1 Fe dxz 44 -14.803698 1 Fe dxz
92 -12.043673 1 Fe gxxxz 97 -11.968912 1 Fe gxyyz
99 -11.968914 1 Fe gxzzz 112 -9.755192 1 Fe gxyyz
114 -9.755192 1 Fe gxzzz 107 -9.632040 1 Fe gxxxz
38 -2.054181 1 Fe dxz 31 1.557522 1 Fe dxy
Vector 152 Occ=0.000000D+00 E= 1.903882D+01
MO Center= -7.6D-01, -6.7D-14, -1.2D-13, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.285205 1 Fe s 5 26.945236 1 Fe s
33 -26.850276 1 Fe dyy 35 -26.850276 1 Fe dzz
30 -23.649742 1 Fe dxx 6 17.873149 1 Fe s
7 12.543272 1 Fe s 45 11.940118 1 Fe dyy
47 11.940118 1 Fe dzz 4 -9.814968 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.937063D+01
MO Center= -5.7D-01, 8.9D-15, -5.6D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 16.119096 1 Fe dxx 42 -10.418189 1 Fe dxx
90 -7.505798 1 Fe gxxxx 3 -7.117126 1 Fe s
105 -6.660601 1 Fe gxxxx 18 -5.434101 1 Fe px
102 5.318415 1 Fe gyyzz 108 -4.900459 1 Fe gxxyy
110 -4.900459 1 Fe gxxzz 93 -4.677400 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.122743D+01
MO Center= -7.4D-01, 1.8D-15, 2.7D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.188972 1 Fe s 30 -44.342870 1 Fe dxx
33 -44.050797 1 Fe dyy 35 -44.050797 1 Fe dzz
5 36.215107 1 Fe s 2 29.186055 1 Fe s
4 -24.392186 1 Fe s 6 20.310851 1 Fe s
7 16.297455 1 Fe s 51 12.102144 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946167D+02
MO Center= 1.3D+00, -1.2D-16, 1.1D-16, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950270 2 S s 122 -1.741383 2 S s
120 -1.553792 2 S s 124 1.182435 2 S s
125 1.108292 2 S s 123 0.841226 2 S s
132 -0.785312 2 S s 7 0.694453 1 Fe s
145 -0.603624 2 S dxx 148 -0.603532 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566796D+02
MO Center= -7.4D-01, 4.9D-18, 9.6D-18, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987079 1 Fe s 2 -0.166782 1 Fe s
3 0.030587 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926204D+01
MO Center= 1.3D+00, 3.2D-16, 3.5D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654062 2 S s 120 0.411127 2 S s
Vector 3 Occ=1.000000D+00 E=-3.038991D+01
MO Center= -7.4D-01, 4.7D-15, 9.2D-15, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.978533 1 Fe s 1 0.178934 1 Fe s
5 0.054778 1 Fe s 4 -0.050676 1 Fe s
3 0.025442 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.622536D+01
MO Center= -7.4D-01, -8.7D-15, 8.1D-16, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.925280 1 Fe py 11 -0.378305 1 Fe pz
16 -0.025241 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.622536D+01
MO Center= -7.4D-01, -7.1D-15, -1.5D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.925280 1 Fe pz 10 0.378305 1 Fe py
17 -0.025241 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.621849D+01
MO Center= -7.4D-01, -2.6D-15, -2.2D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.999594 1 Fe px 15 -0.026301 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.242842D+00
MO Center= 1.3D+00, 1.9D-14, 4.6D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588100 2 S s 122 0.523652 2 S s
121 -0.321369 2 S s 120 -0.119623 2 S s
124 0.029522 2 S s 125 0.026595 2 S s
Vector 8 Occ=1.000000D+00 E=-6.176376D+00
MO Center= 1.3D+00, -5.0D-15, 2.1D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.709056 2 S px 126 0.377265 2 S px
136 0.057771 2 S px
Vector 9 Occ=1.000000D+00 E=-6.172566D+00
MO Center= 1.3D+00, -6.5D-14, -6.8D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.511889 2 S pz 130 0.491501 2 S py
128 0.271814 2 S pz 127 0.260988 2 S py
138 0.040878 2 S pz 137 0.039250 2 S py
Vector 10 Occ=1.000000D+00 E=-6.172566D+00
MO Center= 1.3D+00, -2.2D-14, 1.6D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.511889 2 S py 131 -0.491501 2 S pz
127 0.271814 2 S py 128 -0.260988 2 S pz
137 0.040878 2 S py 138 -0.039250 2 S pz
Vector 11 Occ=1.000000D+00 E=-3.710338D+00
MO Center= -7.4D-01, 2.3D-14, 1.5D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.829784 1 Fe s 4 -0.236659 1 Fe s
6 -0.085555 1 Fe s 33 0.073258 1 Fe dyy
35 0.073258 1 Fe dzz 30 0.065720 1 Fe dxx
5 0.055057 1 Fe s 2 -0.049314 1 Fe s
48 0.038414 1 Fe dxx 51 0.036872 1 Fe dyy
Vector 12 Occ=1.000000D+00 E=-2.460112D+00
MO Center= -7.3D-01, 1.8D-13, 2.5D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.010794 1 Fe px 18 0.269756 1 Fe px
15 -0.235548 1 Fe px
Vector 13 Occ=1.000000D+00 E=-2.458662D+00
MO Center= -7.4D-01, -1.7D-13, -3.4D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.931377 1 Fe pz 13 0.391044 1 Fe py
20 0.187661 1 Fe pz 17 -0.170957 1 Fe pz
19 0.078791 1 Fe py 16 -0.071777 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.458662D+00
MO Center= -7.4D-01, -9.1D-14, -1.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.931377 1 Fe py 14 -0.391044 1 Fe pz
19 0.187661 1 Fe py 16 -0.170957 1 Fe py
20 -0.078791 1 Fe pz 17 0.071777 1 Fe pz
Vector 15 Occ=1.000000D+00 E=-8.892823D-01
MO Center= 1.1D+00, -5.1D-13, -2.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.672631 2 S s 123 -0.349213 2 S s
125 0.261304 2 S s 18 0.216560 1 Fe px
122 -0.217561 2 S s 15 -0.144630 1 Fe px
30 0.142439 1 Fe dxx 121 0.100581 2 S s
151 0.076468 2 S dxx 3 -0.075683 1 Fe s
Vector 16 Occ=1.000000D+00 E=-5.473381D-01
MO Center= 1.0D+00, 9.9D-14, -6.8D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.465924 2 S px 18 -0.392188 1 Fe px
30 -0.393690 1 Fe dxx 136 0.258061 2 S px
15 0.252885 1 Fe px 125 0.236554 2 S s
124 0.184981 2 S s 129 -0.177579 2 S px
142 0.145741 2 S px 33 0.127852 1 Fe dyy
Vector 17 Occ=1.000000D+00 E=-5.174603D-01
MO Center= -4.8D-02, 5.6D-13, 8.7D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.100237 1 Fe dxz 31 0.772903 1 Fe dxy
141 0.258256 2 S pz 140 0.181421 2 S py
138 0.126497 2 S pz 50 0.119577 1 Fe dxz
38 0.114508 1 Fe dxz 144 0.092845 2 S pz
131 -0.090152 2 S pz 137 0.088862 2 S py
Vector 18 Occ=1.000000D+00 E=-5.174603D-01
MO Center= -4.8D-02, -1.6D-13, 5.8D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.100237 1 Fe dxy 32 -0.772903 1 Fe dxz
140 0.258256 2 S py 141 -0.181421 2 S pz
137 0.126497 2 S py 49 0.119577 1 Fe dxy
37 0.114508 1 Fe dxy 143 0.092845 2 S py
130 -0.090152 2 S py 138 -0.088862 2 S pz
Vector 19 Occ=0.000000D+00 E=-3.554589D-01
MO Center= 4.3D-01, -2.6D-12, -2.8D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.744955 1 Fe dxy 32 0.714882 1 Fe dxz
140 -0.334526 2 S py 141 -0.321021 2 S pz
143 -0.221371 2 S py 144 -0.212434 2 S pz
137 -0.156523 2 S py 138 -0.150204 2 S pz
130 0.109582 2 S py 131 0.105158 2 S pz
Vector 20 Occ=0.000000D+00 E=-3.554589D-01
MO Center= 4.3D-01, 3.1D-13, -1.3D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 -0.744955 1 Fe dxz 31 0.714882 1 Fe dxy
141 0.334526 2 S pz 140 -0.321021 2 S py
144 0.221371 2 S pz 143 -0.212434 2 S py
138 0.156523 2 S pz 137 -0.150204 2 S py
131 -0.109582 2 S pz 130 0.105158 2 S py
Vector 21 Occ=0.000000D+00 E=-3.330797D-01
MO Center= -7.3D-01, 8.8D-14, 7.0D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.838920 1 Fe dyy 35 -0.838920 1 Fe dzz
51 0.115710 1 Fe dyy 53 -0.115710 1 Fe dzz
39 0.067465 1 Fe dyy 41 -0.067465 1 Fe dzz
45 0.031910 1 Fe dyy 47 -0.031910 1 Fe dzz
Vector 22 Occ=0.000000D+00 E=-3.330643D-01
MO Center= -7.3D-01, 1.9D-13, 7.1D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.677804 1 Fe dyz 52 0.231458 1 Fe dyz
40 0.134926 1 Fe dyz 46 0.063823 1 Fe dyz
109 0.032722 1 Fe gxxyz 155 0.032586 2 S dyz
Vector 23 Occ=0.000000D+00 E=-3.295598D-01
MO Center= -7.7D-01, 1.5D-12, 4.0D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.654619 1 Fe dxx 18 0.390842 1 Fe px
33 -0.336618 1 Fe dyy 35 -0.336618 1 Fe dzz
15 -0.309927 1 Fe px 4 -0.245347 1 Fe s
5 -0.231007 1 Fe s 6 0.163978 1 Fe s
3 0.119686 1 Fe s 132 -0.116329 2 S s
Vector 24 Occ=0.000000D+00 E=-2.820808D-01
MO Center= -1.2D+00, -7.4D-13, -1.2D-12, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.529744 1 Fe dxx 7 0.483757 1 Fe s
15 -0.453430 1 Fe px 132 -0.365826 2 S s
139 0.256184 2 S px 33 -0.239178 1 Fe dyy
35 -0.239178 1 Fe dzz 142 0.234792 2 S px
4 0.218998 1 Fe s 48 0.166971 1 Fe dxx
Vector 25 Occ=0.000000D+00 E=-1.739899D-01
MO Center= -7.8D-01, -1.6D-12, -2.4D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.948432 1 Fe py 17 -0.624839 1 Fe pz
25 0.442142 1 Fe py 19 -0.381864 1 Fe py
26 -0.291288 1 Fe pz 20 0.251577 1 Fe pz
143 -0.214638 2 S py 140 -0.201086 2 S py
144 0.141406 2 S pz 141 0.132478 2 S pz
Vector 26 Occ=0.000000D+00 E=-1.739899D-01
MO Center= -7.8D-01, -5.0D-12, -7.5D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.948432 1 Fe pz 16 0.624839 1 Fe py
26 0.442142 1 Fe pz 20 -0.381864 1 Fe pz
25 0.291288 1 Fe py 19 -0.251577 1 Fe py
144 -0.214638 2 S pz 141 -0.201086 2 S pz
143 -0.141406 2 S py 140 -0.132478 2 S py
Vector 27 Occ=0.000000D+00 E=-1.139610D-01
MO Center= 8.6D-01, -5.7D-11, -6.0D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.686562 1 Fe px 7 0.660161 1 Fe s
8 0.582593 1 Fe s 125 -0.389632 2 S s
15 0.327317 1 Fe px 27 0.307058 1 Fe px
132 -0.301205 2 S s 124 -0.245566 2 S s
30 0.222926 1 Fe dxx 18 -0.170086 1 Fe px
Vector 28 Occ=0.000000D+00 E=-9.274861D-02
MO Center= -3.0D+00, -3.2D-11, -3.2D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.224295 1 Fe s 7 -0.942234 1 Fe s
132 0.865312 2 S s 24 -0.522543 1 Fe px
27 -0.430554 1 Fe px 4 -0.360335 1 Fe s
133 -0.337194 2 S px 5 -0.325010 1 Fe s
6 0.208526 1 Fe s 142 -0.209407 2 S px
Vector 29 Occ=0.000000D+00 E=-7.183304D-02
MO Center= 5.0D-02, -2.0D-11, -6.7D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.002094 1 Fe py 16 -0.684231 1 Fe py
25 -0.368701 1 Fe py 134 0.350546 2 S py
19 0.332609 1 Fe py 29 0.220799 1 Fe pz
17 -0.150762 1 Fe pz 152 0.109387 2 S dxy
26 -0.081239 1 Fe pz 135 0.077239 2 S pz
Vector 30 Occ=0.000000D+00 E=-7.183304D-02
MO Center= 5.0D-02, -8.2D-11, -6.4D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.002094 1 Fe pz 17 -0.684231 1 Fe pz
26 -0.368701 1 Fe pz 135 0.350546 2 S pz
20 0.332609 1 Fe pz 28 -0.220799 1 Fe py
16 0.150762 1 Fe py 153 0.109387 2 S dxz
25 0.081239 1 Fe py 134 -0.077239 2 S py
Vector 31 Occ=0.000000D+00 E=-6.278631D-02
MO Center= -6.9D-01, 7.8D-11, 9.6D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.775083 1 Fe dyy 59 -0.775083 1 Fe dzz
33 -0.152808 1 Fe dyy 35 0.152808 1 Fe dzz
51 0.118944 1 Fe dyy 53 -0.118944 1 Fe dzz
154 0.064532 2 S dyy 156 -0.064532 2 S dzz
Vector 32 Occ=0.000000D+00 E=-6.277945D-02
MO Center= -6.9D-01, 7.0D-11, 8.0D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.550096 1 Fe dyz 34 -0.305682 1 Fe dyz
52 0.237994 1 Fe dyz 155 0.129071 2 S dyz
84 0.040132 1 Fe fxyz 149 0.031044 2 S dyz
40 0.029911 1 Fe dyz
Vector 33 Occ=0.000000D+00 E=-5.569875D-02
MO Center= 1.1D+00, -8.1D-11, -8.3D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.905271 1 Fe s 132 -6.823622 2 S s
24 2.956714 1 Fe px 133 2.061450 2 S px
57 -1.380872 1 Fe dyy 59 -1.380872 1 Fe dzz
8 0.952238 1 Fe s 54 0.902128 1 Fe dxx
4 0.568728 1 Fe s 27 0.471361 1 Fe px
Vector 34 Occ=0.000000D+00 E=-4.764523D-02
MO Center= -1.5D+00, 2.0D-11, 2.1D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.493251 1 Fe dxz 55 1.402928 1 Fe dxy
26 0.411701 1 Fe pz 25 0.386798 1 Fe py
144 -0.285162 2 S pz 143 -0.267914 2 S py
29 -0.217336 1 Fe pz 28 -0.204190 1 Fe py
17 0.185863 1 Fe pz 16 0.174621 1 Fe py
Vector 35 Occ=0.000000D+00 E=-4.764523D-02
MO Center= -1.5D+00, 7.1D-13, -8.2D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.493251 1 Fe dxy 56 -1.402928 1 Fe dxz
25 0.411701 1 Fe py 26 -0.386798 1 Fe pz
143 -0.285162 2 S py 144 0.267914 2 S pz
28 -0.217336 1 Fe py 29 0.204190 1 Fe pz
16 0.185863 1 Fe py 17 -0.174621 1 Fe pz
Vector 36 Occ=0.000000D+00 E=-3.362666D-02
MO Center= -1.5D+00, 8.3D-12, -1.5D-12, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.099423 1 Fe s 54 -2.632360 1 Fe dxx
57 -1.442265 1 Fe dyy 59 -1.442265 1 Fe dzz
15 0.919953 1 Fe px 133 0.900540 2 S px
7 0.762860 1 Fe s 27 -0.567192 1 Fe px
48 -0.541969 1 Fe dxx 18 -0.491862 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.182268D-02
MO Center= 5.8D-02, 5.7D-11, 5.1D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.089904 1 Fe s 132 -7.625506 2 S s
24 4.890577 1 Fe px 133 3.166546 2 S px
8 -1.748059 1 Fe s 27 -1.531580 1 Fe px
4 0.795019 1 Fe s 54 0.795208 1 Fe dxx
57 -0.539380 1 Fe dyy 59 -0.539380 1 Fe dzz
Vector 38 Occ=0.000000D+00 E=-8.523230D-03
MO Center= 7.2D-01, -8.5D-11, -5.2D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.821079 2 S py 55 -2.036317 1 Fe dxy
135 1.728463 2 S pz 56 -1.247642 1 Fe dxz
28 -0.979727 1 Fe py 25 -0.769934 1 Fe py
29 -0.600275 1 Fe pz 143 -0.556860 2 S py
26 -0.471735 1 Fe pz 144 -0.341185 2 S pz
Vector 39 Occ=0.000000D+00 E=-8.523230D-03
MO Center= 7.2D-01, -2.0D-12, 2.9D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.821079 2 S pz 56 -2.036317 1 Fe dxz
134 -1.728463 2 S py 55 1.247642 1 Fe dxy
29 -0.979727 1 Fe pz 26 -0.769934 1 Fe pz
28 0.600275 1 Fe py 144 -0.556860 2 S pz
25 0.471735 1 Fe py 143 0.341185 2 S py
Vector 40 Occ=0.000000D+00 E=-1.067038D-03
MO Center= -3.8D-01, 7.9D-11, 5.3D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.937988 1 Fe s 133 -2.199034 2 S px
24 1.935910 1 Fe px 57 -1.532080 1 Fe dyy
59 -1.532080 1 Fe dzz 125 -1.205854 2 S s
15 -0.727927 1 Fe px 142 0.496105 2 S px
132 -0.486073 2 S s 51 -0.483231 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 3.846158D-02
MO Center= -3.8D-01, 2.0D-11, 2.0D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.766432 2 S s 7 -23.431920 1 Fe s
24 -11.603584 1 Fe px 133 -4.117224 2 S px
15 -3.854409 1 Fe px 54 -3.010927 1 Fe dxx
57 2.455173 1 Fe dyy 59 2.455173 1 Fe dzz
4 -2.310149 1 Fe s 18 2.210778 1 Fe px
Vector 42 Occ=0.000000D+00 E= 3.858059D-02
MO Center= -8.5D-02, -7.6D-11, -9.7D-11, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.105930 1 Fe pz 26 -2.805699 1 Fe pz
16 2.411846 1 Fe py 25 -2.178708 1 Fe py
135 1.694639 2 S pz 134 1.315937 2 S py
20 -1.172670 1 Fe pz 56 -1.140234 1 Fe dxz
19 -0.910612 1 Fe py 55 -0.885425 1 Fe dxy
Vector 43 Occ=0.000000D+00 E= 3.858059D-02
MO Center= -8.5D-02, 8.5D-11, -6.3D-11, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.105930 1 Fe py 25 -2.805699 1 Fe py
17 -2.411846 1 Fe pz 26 2.178708 1 Fe pz
134 1.694639 2 S py 135 -1.315937 2 S pz
19 -1.172670 1 Fe py 55 -1.140234 1 Fe dxy
20 0.910612 1 Fe pz 56 0.885425 1 Fe dxz
Vector 44 Occ=0.000000D+00 E= 8.374794D-02
MO Center= 2.7D-01, -1.9D-13, 1.1D-12, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.213802 1 Fe s 132 -12.717878 2 S s
24 6.037017 1 Fe px 133 5.335887 2 S px
57 -4.696677 1 Fe dyy 59 -4.696677 1 Fe dzz
8 3.625650 1 Fe s 54 -3.490706 1 Fe dxx
5 -2.734348 1 Fe s 48 -2.403029 1 Fe dxx
Vector 45 Occ=0.000000D+00 E= 9.902425D-02
MO Center= -5.1D-01, 1.7D-13, 2.4D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.185765 1 Fe dyz 58 -1.534064 1 Fe dyz
34 -0.938720 1 Fe dyz 40 -0.363422 1 Fe dyz
155 0.362510 2 S dyz 109 0.193210 1 Fe gxxyz
84 0.177696 1 Fe fxyz 116 0.172691 1 Fe gyyyz
118 0.172691 1 Fe gyzzz 149 0.090958 2 S dyz
Vector 46 Occ=0.000000D+00 E= 9.902617D-02
MO Center= -5.1D-01, 7.3D-13, 1.4D-12, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.092873 1 Fe dyy 53 -1.092873 1 Fe dzz
57 -0.766993 1 Fe dyy 59 0.766993 1 Fe dzz
33 -0.469352 1 Fe dyy 35 0.469352 1 Fe dzz
39 -0.181697 1 Fe dyy 41 0.181697 1 Fe dzz
154 0.181273 2 S dyy 156 -0.181273 2 S dzz
Vector 47 Occ=0.000000D+00 E= 1.059098D-01
MO Center= -3.6D-01, -6.2D-11, -7.5D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.697259 2 S s 7 -20.804945 1 Fe s
24 -14.029626 1 Fe px 133 -7.547531 2 S px
15 5.974286 1 Fe px 54 -4.023699 1 Fe dxx
8 3.410774 1 Fe s 18 -3.019443 1 Fe px
125 -3.018419 2 S s 4 -2.016096 1 Fe s
Vector 48 Occ=0.000000D+00 E= 1.074932D-01
MO Center= -9.4D-01, 1.5D-11, 5.2D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.584974 1 Fe dxz 50 2.433228 1 Fe dxz
135 2.331398 2 S pz 144 -1.174268 2 S pz
32 -0.855401 1 Fe dxz 26 -0.817064 1 Fe pz
55 -0.747736 1 Fe dxy 49 0.703841 1 Fe dxy
134 0.674385 2 S py 17 0.659520 1 Fe pz
Vector 49 Occ=0.000000D+00 E= 1.074932D-01
MO Center= -9.4D-01, 1.6D-11, -4.6D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.584974 1 Fe dxy 49 2.433228 1 Fe dxy
134 2.331398 2 S py 143 -1.174268 2 S py
31 -0.855401 1 Fe dxy 25 -0.817064 1 Fe py
56 0.747736 1 Fe dxz 50 -0.703841 1 Fe dxz
135 -0.674385 2 S pz 16 0.659520 1 Fe py
Vector 50 Occ=0.000000D+00 E= 1.713481D-01
MO Center= 2.0D-01, 9.1D-12, 6.6D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 24.162567 1 Fe s 132 -21.632848 2 S s
24 11.209121 1 Fe px 15 7.819818 1 Fe px
18 -5.503362 1 Fe px 125 -4.967997 2 S s
142 4.941998 2 S px 57 -3.443465 1 Fe dyy
59 -3.443465 1 Fe dzz 133 2.635514 2 S px
Vector 51 Occ=0.000000D+00 E= 2.068049D-01
MO Center= 1.4D+00, 3.4D-11, 4.7D-12, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.996534 2 S py 134 2.866619 2 S py
140 0.891254 2 S py 28 -0.549236 1 Fe py
55 -0.507021 1 Fe dxy 152 -0.410755 2 S dxy
81 0.352243 1 Fe fxxy 144 -0.314343 2 S pz
19 -0.299538 1 Fe py 135 0.300715 2 S pz
Vector 52 Occ=0.000000D+00 E= 2.068049D-01
MO Center= 1.4D+00, -1.5D-12, 2.7D-11, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.996534 2 S pz 135 2.866619 2 S pz
141 0.891254 2 S pz 29 -0.549236 1 Fe pz
56 -0.507021 1 Fe dxz 153 -0.410755 2 S dxz
82 0.352243 1 Fe fxxz 143 0.314343 2 S py
20 -0.299538 1 Fe pz 134 -0.300715 2 S py
Vector 53 Occ=0.000000D+00 E= 2.437174D-01
MO Center= 7.2D-02, 8.7D-13, 6.0D-13, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.184955 2 S s 15 -10.976402 1 Fe px
7 -9.629540 1 Fe s 18 6.616989 1 Fe px
24 -5.196153 1 Fe px 133 -4.290528 2 S px
48 -3.578993 1 Fe dxx 4 -1.728880 1 Fe s
8 1.338007 1 Fe s 12 -1.325689 1 Fe px
Vector 54 Occ=0.000000D+00 E= 2.458387D-01
MO Center= 8.0D-01, -8.0D-14, -3.4D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.420461 2 S dyz 52 -0.937733 1 Fe dyz
84 0.786316 1 Fe fxyz 34 0.310553 1 Fe dyz
58 0.307907 1 Fe dyz 149 0.302122 2 S dyz
40 0.164269 1 Fe dyz 116 -0.081314 1 Fe gyyyz
118 -0.081314 1 Fe gyzzz 74 -0.057069 1 Fe fxyz
Vector 55 Occ=0.000000D+00 E= 2.458410D-01
MO Center= 8.0D-01, 2.4D-13, -1.3D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.710227 2 S dyy 156 -0.710227 2 S dzz
51 -0.468887 1 Fe dyy 53 0.468887 1 Fe dzz
83 0.393147 1 Fe fxyy 85 -0.393147 1 Fe fxzz
33 0.155282 1 Fe dyy 35 -0.155282 1 Fe dzz
57 0.153964 1 Fe dyy 59 -0.153964 1 Fe dzz
Vector 56 Occ=0.000000D+00 E= 3.128705D-01
MO Center= 9.6D-01, 5.2D-12, 5.2D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.026288 2 S s 7 -5.305319 1 Fe s
24 -5.132386 1 Fe px 15 -4.609797 1 Fe px
142 -3.492429 2 S px 54 -2.822959 1 Fe dxx
125 -2.723460 2 S s 18 2.132127 1 Fe px
51 -1.551144 1 Fe dyy 53 -1.551144 1 Fe dzz
Vector 57 Occ=0.000000D+00 E= 3.552583D-01
MO Center= 7.7D-01, -6.7D-14, -5.5D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.502563 1 Fe pz 144 -2.484433 2 S pz
135 2.406642 2 S pz 20 -2.288516 1 Fe pz
50 1.974953 1 Fe dxz 56 -1.400647 1 Fe dxz
26 -1.367282 1 Fe pz 153 1.244074 2 S dxz
82 -1.187635 1 Fe fxxz 14 0.682220 1 Fe pz
Vector 58 Occ=0.000000D+00 E= 3.552583D-01
MO Center= 7.7D-01, 5.5D-13, -4.1D-15, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.502563 1 Fe py 143 -2.484433 2 S py
134 2.406642 2 S py 19 -2.288516 1 Fe py
49 1.974953 1 Fe dxy 55 -1.400647 1 Fe dxy
25 -1.367282 1 Fe py 152 1.244074 2 S dxy
81 -1.187635 1 Fe fxxy 13 0.682220 1 Fe py
Vector 59 Occ=0.000000D+00 E= 3.816477D-01
MO Center= -9.7D-01, -5.3D-12, -5.7D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.502621 1 Fe s 48 -6.828874 1 Fe dxx
51 -6.232105 1 Fe dyy 53 -6.232105 1 Fe dzz
57 -5.232377 1 Fe dyy 59 -5.232377 1 Fe dzz
54 -5.096390 1 Fe dxx 125 3.711383 2 S s
8 3.626403 1 Fe s 132 -3.081991 2 S s
Vector 60 Occ=0.000000D+00 E= 4.149052D-01
MO Center= -7.2D-01, 3.0D-13, 1.4D-11, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.351064 1 Fe pz 87 -2.558909 1 Fe fyyz
89 -2.558991 1 Fe fzzz 82 -2.539400 1 Fe fxxz
26 -2.251950 1 Fe pz 20 -2.211583 1 Fe pz
14 1.775361 1 Fe pz 135 0.637639 2 S pz
72 -0.631299 1 Fe fxxz 77 -0.628143 1 Fe fyyz
Vector 61 Occ=0.000000D+00 E= 4.149052D-01
MO Center= -7.2D-01, 1.2D-11, 4.2D-13, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.351064 1 Fe py 86 -2.558991 1 Fe fyyy
88 -2.558909 1 Fe fyzz 81 -2.539400 1 Fe fxxy
25 -2.251950 1 Fe py 19 -2.211583 1 Fe py
13 1.775361 1 Fe py 134 0.637639 2 S py
71 -0.631299 1 Fe fxxy 76 -0.628133 1 Fe fyyy
Vector 62 Occ=0.000000D+00 E= 4.922489D-01
MO Center= 8.8D-01, -1.5D-12, -1.5D-12, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.305816 1 Fe px 132 17.206650 2 S s
125 -14.652698 2 S s 7 -13.485107 1 Fe s
18 -12.577771 1 Fe px 24 -8.512214 1 Fe px
133 -5.756934 2 S px 142 4.031755 2 S px
124 3.543709 2 S s 5 2.752249 1 Fe s
Vector 63 Occ=0.000000D+00 E= 5.986735D-01
MO Center= 3.1D-02, 5.1D-13, 1.4D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.381877 1 Fe s 132 -9.349927 2 S s
24 5.692480 1 Fe px 125 -2.766794 2 S s
51 -2.515168 1 Fe dyy 53 -2.515168 1 Fe dzz
80 2.428054 1 Fe fxxx 4 2.116718 1 Fe s
57 -2.120960 1 Fe dyy 59 -2.120960 1 Fe dzz
Vector 64 Occ=0.000000D+00 E= 6.270550D-01
MO Center= -7.4D-01, -5.8D-14, 4.0D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.448690 1 Fe fyyz 89 -0.816052 1 Fe fzzz
77 -0.155213 1 Fe fyyz 88 -0.102947 1 Fe fyzz
79 0.051808 1 Fe fzzz 67 0.050388 1 Fe fyyz
86 0.034308 1 Fe fyyy
Vector 65 Occ=0.000000D+00 E= 6.270550D-01
MO Center= -7.4D-01, -6.0D-14, 4.0D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.448690 1 Fe fyzz 86 -0.816052 1 Fe fyyy
78 -0.155213 1 Fe fyzz 87 0.102947 1 Fe fyyz
76 0.051808 1 Fe fyyy 68 0.050388 1 Fe fyzz
89 -0.034308 1 Fe fzzz
Vector 66 Occ=0.000000D+00 E= 6.484156D-01
MO Center= -5.3D-01, 2.6D-13, 5.4D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.005519 1 Fe fxyz 155 -0.657547 2 S dyz
74 -0.222442 1 Fe fxyz 40 0.200407 1 Fe dyz
149 -0.166384 2 S dyz 34 0.149382 1 Fe dyz
109 -0.104747 1 Fe gxxyz 64 0.082482 1 Fe fxyz
116 -0.081247 1 Fe gyyyz 118 -0.081247 1 Fe gyzzz
Vector 67 Occ=0.000000D+00 E= 6.484173D-01
MO Center= -5.3D-01, 2.4D-13, 5.3D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.002765 1 Fe fxyy 85 -2.002765 1 Fe fxzz
154 -0.328772 2 S dyy 156 0.328772 2 S dzz
73 -0.111219 1 Fe fxyy 75 0.111219 1 Fe fxzz
39 0.100082 1 Fe dyy 41 -0.100082 1 Fe dzz
148 -0.083192 2 S dyy 150 0.083192 2 S dzz
Vector 68 Occ=0.000000D+00 E= 7.364929D-01
MO Center= -1.0D+00, -3.8D-11, -2.8D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.101444 1 Fe dxz 32 3.104576 1 Fe dxz
50 -2.512194 1 Fe dxz 17 -1.859474 1 Fe pz
112 -1.492372 1 Fe gxyyz 114 -1.492374 1 Fe gxzzz
107 -1.448541 1 Fe gxxxz 20 1.375987 1 Fe pz
56 1.116429 1 Fe dxz 135 -1.076725 2 S pz
Vector 69 Occ=0.000000D+00 E= 7.364929D-01
MO Center= -1.0D+00, -3.6D-11, -1.2D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.101444 1 Fe dxy 31 3.104576 1 Fe dxy
49 -2.512194 1 Fe dxy 16 -1.859474 1 Fe py
111 -1.492374 1 Fe gxyyy 113 -1.492372 1 Fe gxyzz
106 -1.448541 1 Fe gxxxy 19 1.375987 1 Fe py
55 1.116429 1 Fe dxy 134 -1.076725 2 S py
Vector 70 Occ=0.000000D+00 E= 7.365950D-01
MO Center= -7.7D-01, 3.8D-11, 8.8D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.159397 1 Fe dyy 41 -2.159397 1 Fe dzz
33 1.612759 1 Fe dyy 35 -1.612759 1 Fe dzz
51 -1.015516 1 Fe dyy 53 1.015516 1 Fe dzz
115 -0.794400 1 Fe gyyyy 119 0.794400 1 Fe gzzzz
108 -0.765774 1 Fe gxxyy 110 0.765774 1 Fe gxxzz
Vector 71 Occ=0.000000D+00 E= 7.366158D-01
MO Center= -7.7D-01, 3.7D-11, 1.1D-11, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.318763 1 Fe dyz 34 3.225483 1 Fe dyz
52 -2.031010 1 Fe dyz 116 -1.588785 1 Fe gyyyz
118 -1.588785 1 Fe gyzzz 109 -1.531517 1 Fe gxxyz
46 0.889206 1 Fe dyz 58 0.677066 1 Fe dyz
94 -0.419860 1 Fe gxxyz 101 -0.406880 1 Fe gyyyz
Vector 72 Occ=0.000000D+00 E= 8.261025D-01
MO Center= -1.0D+00, 2.0D-13, 7.4D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.453398 1 Fe px 132 -9.045741 2 S s
7 7.620394 1 Fe s 18 -6.876086 1 Fe px
24 3.885773 1 Fe px 48 3.252413 1 Fe dxx
83 -2.466046 1 Fe fxyy 85 -2.466046 1 Fe fxzz
133 2.321683 2 S px 125 -1.840623 2 S s
Vector 73 Occ=0.000000D+00 E= 8.988795D-01
MO Center= -7.4D-02, 1.9D-13, -3.2D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.565527 1 Fe fxxz 38 1.740750 1 Fe dxz
17 1.627485 1 Fe pz 153 1.493105 2 S dxz
32 1.342851 1 Fe dxz 81 -1.037422 1 Fe fxxy
87 -0.895068 1 Fe fyyz 89 -0.895040 1 Fe fzzz
144 -0.850815 2 S pz 37 -0.703907 1 Fe dxy
Vector 74 Occ=0.000000D+00 E= 8.988795D-01
MO Center= -7.4D-02, 2.2D-13, 8.8D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.565527 1 Fe fxxy 37 1.740750 1 Fe dxy
16 1.627485 1 Fe py 152 1.493105 2 S dxy
31 1.342851 1 Fe dxy 82 1.037422 1 Fe fxxz
86 -0.895040 1 Fe fyyy 88 -0.895068 1 Fe fyzz
143 -0.850815 2 S py 38 0.703907 1 Fe dxz
Vector 75 Occ=0.000000D+00 E= 9.414448D-01
MO Center= -7.5D-01, -3.0D-13, 5.7D-13, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.525179 1 Fe s 5 11.101602 1 Fe s
36 -9.354948 1 Fe dxx 39 -9.113834 1 Fe dyy
41 -9.113834 1 Fe dzz 48 -8.753693 1 Fe dxx
51 -8.108137 1 Fe dyy 53 -8.108137 1 Fe dzz
30 -7.916826 1 Fe dxx 33 -7.765523 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.227073D+00
MO Center= -4.6D-02, -2.8D-15, -5.3D-14, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 16.330506 1 Fe px 15 -8.038294 1 Fe px
125 -4.841405 2 S s 83 -4.097589 1 Fe fxyy
85 -4.097589 1 Fe fxzz 5 4.064610 1 Fe s
39 -3.422425 1 Fe dyy 41 -3.422425 1 Fe dzz
6 -2.691861 1 Fe s 33 -2.653247 1 Fe dyy
Vector 77 Occ=0.000000D+00 E= 1.286059D+00
MO Center= 1.4D-01, -3.6D-13, 2.0D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 28.808788 1 Fe px 15 -24.336315 1 Fe px
125 8.511240 2 S s 132 -5.271703 2 S s
80 -4.638722 1 Fe fxxx 7 3.229251 1 Fe s
83 -2.667442 1 Fe fxyy 85 -2.667442 1 Fe fxzz
5 -2.448458 1 Fe s 154 -2.435644 2 S dyy
Vector 78 Occ=0.000000D+00 E= 1.313232D+00
MO Center= -7.4D-01, 3.9D-14, 3.9D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 35.773855 1 Fe pz 17 -26.195976 1 Fe pz
82 -5.563617 1 Fe fxxz 87 -5.352970 1 Fe fyyz
89 -5.352985 1 Fe fzzz 14 2.403282 1 Fe pz
23 -1.630045 1 Fe pz 26 -1.437172 1 Fe pz
77 -1.221680 1 Fe fyyz 79 -1.221695 1 Fe fzzz
Vector 79 Occ=0.000000D+00 E= 1.313232D+00
MO Center= -7.4D-01, 1.0D-12, 2.0D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.773855 1 Fe py 16 -26.195976 1 Fe py
81 -5.563617 1 Fe fxxy 86 -5.352985 1 Fe fyyy
88 -5.352970 1 Fe fyzz 13 2.403282 1 Fe py
22 -1.630045 1 Fe py 25 -1.437172 1 Fe py
76 -1.221695 1 Fe fyyy 78 -1.221680 1 Fe fyzz
Vector 80 Occ=0.000000D+00 E= 1.461855D+00
MO Center= 7.0D-01, -7.1D-13, -2.9D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.830648 1 Fe px 132 13.386345 2 S s
7 -12.826980 1 Fe s 125 -12.242338 2 S s
15 -6.669465 1 Fe px 24 -6.472892 1 Fe px
80 -5.915820 1 Fe fxxx 151 4.970132 2 S dxx
83 -3.630728 1 Fe fxyy 85 -3.630728 1 Fe fxzz
Vector 81 Occ=0.000000D+00 E= 1.552155D+00
MO Center= 1.3D+00, 1.4D-12, -1.9D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.169805 2 S py 137 -1.805956 2 S py
143 -1.708796 2 S py 19 1.594475 1 Fe py
134 1.247911 2 S py 81 -1.135933 1 Fe fxxy
16 -0.875840 1 Fe py 37 -0.753188 1 Fe dxy
31 -0.597042 1 Fe dxy 130 0.407104 2 S py
Vector 82 Occ=0.000000D+00 E= 1.552155D+00
MO Center= 1.3D+00, 4.0D-14, 1.0D-12, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.169805 2 S pz 138 -1.805956 2 S pz
144 -1.708796 2 S pz 20 1.594475 1 Fe pz
135 1.247911 2 S pz 82 -1.135933 1 Fe fxxz
17 -0.875840 1 Fe pz 38 -0.753188 1 Fe dxz
32 -0.597042 1 Fe dxz 131 0.407104 2 S pz
Vector 83 Occ=0.000000D+00 E= 1.883277D+00
MO Center= 9.5D-01, -1.1D-13, 3.9D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.784746 2 S px 80 3.322011 1 Fe fxxx
151 -2.935365 2 S dxx 30 2.835800 1 Fe dxx
36 2.796564 1 Fe dxx 5 2.778448 1 Fe s
39 -2.640451 1 Fe dyy 41 -2.640451 1 Fe dzz
6 -2.272027 1 Fe s 136 -1.961962 2 S px
Vector 84 Occ=0.000000D+00 E= 1.968195D+00
MO Center= 1.3D+00, 8.5D-14, -2.4D-14, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.913804 2 S dyz 155 -1.245134 2 S dyz
109 -0.379691 1 Fe gxxyz 84 0.367798 1 Fe fxyz
74 0.298386 1 Fe fxyz 52 0.156174 1 Fe dyz
34 0.117646 1 Fe dyz 40 0.076428 1 Fe dyz
116 -0.043899 1 Fe gyyyz 118 -0.043899 1 Fe gyzzz
Vector 85 Occ=0.000000D+00 E= 1.968195D+00
MO Center= 1.3D+00, 9.5D-14, -1.5D-14, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.956902 2 S dyy 150 -0.956902 2 S dzz
154 -0.622567 2 S dyy 156 0.622567 2 S dzz
108 -0.189845 1 Fe gxxyy 110 0.189845 1 Fe gxxzz
83 0.183900 1 Fe fxyy 85 -0.183900 1 Fe fxzz
73 0.149191 1 Fe fxyy 75 -0.149191 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.071633D+00
MO Center= 3.1D-01, -7.8D-14, 9.9D-14, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 9.684776 1 Fe dxx 30 8.970911 1 Fe dxx
5 -8.636791 1 Fe s 18 7.199929 1 Fe px
7 -7.136412 1 Fe s 39 7.146475 1 Fe dyy
41 7.146475 1 Fe dzz 33 6.753482 1 Fe dyy
35 6.753482 1 Fe dzz 125 -5.029409 2 S s
Vector 87 Occ=0.000000D+00 E= 2.111429D+00
MO Center= 1.3D+00, 2.8D-13, 2.6D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.433807 2 S dxy 152 -1.428013 2 S dxy
147 1.309792 2 S dxz 153 -1.304498 2 S dxz
31 -0.933355 1 Fe dxy 32 -0.852625 1 Fe dxz
37 -0.843387 1 Fe dxy 38 -0.770439 1 Fe dxz
19 -0.553122 1 Fe py 111 0.536844 1 Fe gxyyy
Vector 88 Occ=0.000000D+00 E= 2.111429D+00
MO Center= 1.3D+00, 1.9D-13, -1.5D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -1.433807 2 S dxz 153 1.428013 2 S dxz
146 1.309792 2 S dxy 152 -1.304498 2 S dxy
32 0.933355 1 Fe dxz 31 -0.852625 1 Fe dxy
38 0.843387 1 Fe dxz 37 -0.770439 1 Fe dxy
20 0.553122 1 Fe pz 112 -0.536847 1 Fe gxyyz
Vector 89 Occ=0.000000D+00 E= 2.232210D+00
MO Center= -3.7D-02, 5.8D-14, 1.9D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.096789 1 Fe s 5 10.860520 1 Fe s
18 10.355592 1 Fe px 39 -8.510119 1 Fe dyy
41 -8.510119 1 Fe dzz 15 -7.905184 1 Fe px
36 -7.795368 1 Fe dxx 33 -7.518371 1 Fe dyy
35 -7.518371 1 Fe dzz 30 -7.248985 1 Fe dxx
Vector 90 Occ=0.000000D+00 E= 2.336871D+00
MO Center= -7.7D-01, -1.5D-13, 7.9D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.522205 1 Fe dyy 35 -2.522205 1 Fe dzz
108 -1.850571 1 Fe gxxyy 110 1.850571 1 Fe gxxzz
39 1.829873 1 Fe dyy 41 -1.829873 1 Fe dzz
115 -1.811218 1 Fe gyyyy 119 1.811218 1 Fe gzzzz
51 -0.555027 1 Fe dyy 53 0.555027 1 Fe dzz
Vector 91 Occ=0.000000D+00 E= 2.336881D+00
MO Center= -7.7D-01, -1.6D-13, 7.7D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.044439 1 Fe dyz 109 -3.701113 1 Fe gxxyz
40 3.659760 1 Fe dyz 116 -3.622453 1 Fe gyyyz
118 -3.622453 1 Fe gyzzz 52 -1.110070 1 Fe dyz
46 0.775606 1 Fe dyz 101 -0.629582 1 Fe gyyyz
103 -0.629582 1 Fe gyzzz 94 -0.623759 1 Fe gxxyz
Vector 92 Occ=0.000000D+00 E= 2.343710D+00
MO Center= -7.3D-01, -6.0D-14, 5.8D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.998875 1 Fe dxy 106 -3.767924 1 Fe gxxxy
37 3.734429 1 Fe dxy 111 -3.383645 1 Fe gxyyy
113 -3.383653 1 Fe gxyzz 32 1.511995 1 Fe dxz
49 -1.308257 1 Fe dxy 107 -1.139673 1 Fe gxxxz
38 1.129542 1 Fe dxz 112 -1.023444 1 Fe gxyyz
Vector 93 Occ=0.000000D+00 E= 2.343710D+00
MO Center= -7.3D-01, 6.0D-14, 6.7D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.998875 1 Fe dxz 107 -3.767924 1 Fe gxxxz
38 3.734429 1 Fe dxz 112 -3.383653 1 Fe gxyyz
114 -3.383645 1 Fe gxzzz 31 -1.511995 1 Fe dxy
50 -1.308257 1 Fe dxz 106 1.139673 1 Fe gxxxy
37 -1.129542 1 Fe dxy 111 1.023442 1 Fe gxyyy
Vector 94 Occ=0.000000D+00 E= 2.428893D+00
MO Center= -5.1D-01, 1.5D-13, 5.8D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.244035 1 Fe dyy 41 -4.244035 1 Fe dzz
5 4.069893 1 Fe s 33 -4.024927 1 Fe dyy
35 -4.024927 1 Fe dzz 132 3.798808 2 S s
18 3.237642 1 Fe px 105 -2.835985 1 Fe gxxxx
30 2.740461 1 Fe dxx 139 2.400979 2 S px
Vector 95 Occ=0.000000D+00 E= 2.447169D+00
MO Center= -6.9D-01, -8.6D-14, -4.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.526048 1 Fe fxyz 84 -2.472937 1 Fe fxyz
109 0.344196 1 Fe gxxyz 155 0.280277 2 S dyz
34 -0.266967 1 Fe dyz 64 0.221178 1 Fe fxyz
40 -0.191963 1 Fe dyz 116 0.178626 1 Fe gyyyz
118 0.178626 1 Fe gyzzz 149 -0.174358 2 S dyz
Vector 96 Occ=0.000000D+00 E= 2.447174D+00
MO Center= -6.9D-01, -5.9D-14, -4.6D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.263030 1 Fe fxyy 75 -2.263030 1 Fe fxzz
83 -1.236473 1 Fe fxyy 85 1.236473 1 Fe fxzz
108 0.172046 1 Fe gxxyy 110 -0.172046 1 Fe gxxzz
154 0.140138 2 S dyy 156 -0.140138 2 S dzz
33 -0.133421 1 Fe dyy 35 0.133421 1 Fe dzz
Vector 97 Occ=0.000000D+00 E= 2.453480D+00
MO Center= -7.5D-01, 1.2D-13, -6.9D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.718138 1 Fe fyzz 88 -1.389581 1 Fe fyzz
76 -0.906106 1 Fe fyyy 77 0.512317 1 Fe fyyz
86 0.463167 1 Fe fyyy 87 -0.261910 1 Fe fyyz
79 -0.170784 1 Fe fzzz 68 0.131639 1 Fe fyzz
113 -0.128903 1 Fe gxyzz 89 0.087298 1 Fe fzzz
Vector 98 Occ=0.000000D+00 E= 2.453480D+00
MO Center= -7.5D-01, 1.2D-13, -6.9D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.718138 1 Fe fyyz 87 -1.389581 1 Fe fyyz
79 -0.906106 1 Fe fzzz 78 -0.512317 1 Fe fyzz
89 0.463167 1 Fe fzzz 88 0.261910 1 Fe fyzz
76 0.170784 1 Fe fyyy 67 0.131639 1 Fe fyyz
112 -0.128903 1 Fe gxyyz 86 -0.087298 1 Fe fyyy
Vector 99 Occ=0.000000D+00 E= 2.503324D+00
MO Center= -6.8D-01, -3.2D-13, -3.4D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.207548 1 Fe fxxz 71 1.971176 1 Fe fxxy
82 -1.418162 1 Fe fxxz 81 -1.266313 1 Fe fxxy
77 -0.513636 1 Fe fyyz 79 -0.513578 1 Fe fzzz
107 0.477761 1 Fe gxxxz 76 -0.458587 1 Fe fyyy
78 -0.458639 1 Fe fyzz 87 0.444054 1 Fe fyyz
Vector 100 Occ=0.000000D+00 E= 2.503324D+00
MO Center= -6.8D-01, 1.3D-13, 1.1D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.207548 1 Fe fxxy 72 -1.971176 1 Fe fxxz
81 -1.418162 1 Fe fxxy 82 1.266313 1 Fe fxxz
76 -0.513578 1 Fe fyyy 78 -0.513636 1 Fe fyzz
106 0.477761 1 Fe gxxxy 77 0.458639 1 Fe fyyz
79 0.458587 1 Fe fzzz 86 0.444024 1 Fe fyyy
Vector 101 Occ=0.000000D+00 E= 2.581564D+00
MO Center= -7.5D-01, 1.6D-13, 1.3D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.010586 1 Fe px 18 -5.592607 1 Fe px
125 -2.337855 2 S s 73 1.766200 1 Fe fxyy
75 1.766200 1 Fe fxzz 83 -1.689091 1 Fe fxyy
85 -1.689091 1 Fe fxzz 30 -1.638000 1 Fe dxx
36 -1.486844 1 Fe dxx 48 1.443718 1 Fe dxx
Vector 102 Occ=0.000000D+00 E= 3.060392D+00
MO Center= -7.3D-01, 3.4D-14, -1.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.262704 1 Fe gxyzz 112 -2.118015 1 Fe gxyyz
111 -2.087565 1 Fe gxyyy 114 0.706004 1 Fe gxzzz
98 -0.648608 1 Fe gxyzz 97 0.219356 1 Fe gxyyz
96 0.216206 1 Fe gxyyy 99 -0.073120 1 Fe gxzzz
78 0.051968 1 Fe fyzz
Vector 103 Occ=0.000000D+00 E= 3.060392D+00
MO Center= -7.3D-01, 3.4D-14, -1.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.262704 1 Fe gxyyz 113 2.118015 1 Fe gxyzz
114 -2.087565 1 Fe gxzzz 111 -0.706004 1 Fe gxyyy
97 -0.648608 1 Fe gxyyz 98 -0.219356 1 Fe gxyzz
99 0.216206 1 Fe gxzzz 96 0.073120 1 Fe gxyyy
77 0.051968 1 Fe fyyz
Vector 104 Occ=0.000000D+00 E= 3.064224D+00
MO Center= -7.2D-01, -6.9D-14, -1.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.526732 1 Fe gxxyy 110 -3.526732 1 Fe gxxzz
115 -0.603867 1 Fe gyyyy 119 0.603867 1 Fe gzzzz
93 -0.368771 1 Fe gxxyy 95 0.368771 1 Fe gxxzz
154 -0.108639 2 S dyy 156 0.108639 2 S dzz
83 0.081722 1 Fe fxyy 85 -0.081722 1 Fe fxzz
Vector 105 Occ=0.000000D+00 E= 3.064225D+00
MO Center= -7.2D-01, -7.3D-14, -1.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.053495 1 Fe gxxyz 116 -1.207717 1 Fe gyyyz
118 -1.207717 1 Fe gyzzz 94 -0.737568 1 Fe gxxyz
155 -0.217278 2 S dyz 84 0.163452 1 Fe fxyz
149 0.130117 2 S dyz 101 0.118903 1 Fe gyyyz
103 0.118903 1 Fe gyzzz 74 -0.105821 1 Fe fxyz
Vector 106 Occ=0.000000D+00 E= 3.083505D+00
MO Center= -7.4D-01, 2.8D-14, -2.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.116765 1 Fe gyyyz 118 -3.116765 1 Fe gyzzz
101 -0.321933 1 Fe gyyyz 103 0.321933 1 Fe gyzzz
Vector 107 Occ=0.000000D+00 E= 3.083505D+00
MO Center= -7.4D-01, 2.8D-14, -2.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.673653 1 Fe gyyzz 115 -0.779939 1 Fe gyyyy
119 -0.779939 1 Fe gzzzz 102 -0.483102 1 Fe gyyzz
100 0.080383 1 Fe gyyyy 104 0.080383 1 Fe gzzzz
4 -0.045543 1 Fe s
Vector 108 Occ=0.000000D+00 E= 3.169002D+00
MO Center= -7.0D-01, 1.3D-14, -2.8D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.481874 1 Fe pz 17 -28.454472 1 Fe pz
87 -3.095290 1 Fe fyyz 89 -3.095309 1 Fe fzzz
107 2.569110 1 Fe gxxxz 112 -2.542017 1 Fe gxyyz
114 -2.541984 1 Fe gxzzz 72 -2.228709 1 Fe fxxz
14 2.088934 1 Fe pz 82 -2.090477 1 Fe fxxz
Vector 109 Occ=0.000000D+00 E= 3.169002D+00
MO Center= -7.0D-01, -1.5D-13, -7.6D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.481874 1 Fe py 16 -28.454472 1 Fe py
86 -3.095309 1 Fe fyyy 88 -3.095290 1 Fe fyzz
106 2.569110 1 Fe gxxxy 111 -2.541984 1 Fe gxyyy
113 -2.542017 1 Fe gxyzz 71 -2.228709 1 Fe fxxy
13 2.088934 1 Fe py 81 -2.090477 1 Fe fxxy
Vector 110 Occ=0.000000D+00 E= 3.223415D+00
MO Center= -7.6D-01, 7.1D-15, -2.9D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 62.380275 1 Fe pz 17 -51.963303 1 Fe pz
82 -5.822463 1 Fe fxxz 87 -5.151351 1 Fe fyyz
89 -5.151374 1 Fe fzzz 14 3.550305 1 Fe pz
77 -3.132764 1 Fe fyyz 79 -3.132742 1 Fe fzzz
23 -2.913629 1 Fe pz 72 -2.787996 1 Fe fxxz
Vector 111 Occ=0.000000D+00 E= 3.223415D+00
MO Center= -7.6D-01, -1.7D-13, -4.0D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 62.380275 1 Fe py 16 -51.963303 1 Fe py
81 -5.822463 1 Fe fxxy 86 -5.151374 1 Fe fyyy
88 -5.151351 1 Fe fyzz 13 3.550305 1 Fe py
76 -3.132742 1 Fe fyyy 78 -3.132764 1 Fe fyzz
22 -2.913629 1 Fe py 71 -2.787996 1 Fe fxxy
Vector 112 Occ=0.000000D+00 E= 3.287452D+00
MO Center= -6.6D-01, 4.0D-13, 1.9D-14, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 69.746285 1 Fe px 15 -57.083259 1 Fe px
80 -6.874014 1 Fe fxxx 83 -6.338520 1 Fe fxyy
85 -6.338520 1 Fe fxzz 12 4.167434 1 Fe px
70 -3.529642 1 Fe fxxx 21 -3.431296 1 Fe px
73 -3.415997 1 Fe fxyy 75 -3.415997 1 Fe fxzz
Vector 113 Occ=0.000000D+00 E= 3.536259D+00
MO Center= -2.9D-01, 2.9D-14, -5.8D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.397283 1 Fe px 15 -8.271745 1 Fe px
7 -4.598364 1 Fe s 132 4.341158 2 S s
108 4.010454 1 Fe gxxyy 110 4.010454 1 Fe gxxzz
80 -3.896619 1 Fe fxxx 125 -3.405236 2 S s
151 3.231528 2 S dxx 30 -2.805285 1 Fe dxx
Vector 114 Occ=0.000000D+00 E= 3.876611D+00
MO Center= 9.0D-01, 2.4D-14, 1.3D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.916463 1 Fe px 125 -10.008169 2 S s
15 -7.181111 1 Fe px 124 -7.164438 2 S s
132 6.296156 2 S s 7 -5.487968 1 Fe s
154 3.628886 2 S dyy 156 3.628886 2 S dzz
151 3.132472 2 S dxx 123 3.039811 2 S s
Vector 115 Occ=0.000000D+00 E= 4.996467D+00
MO Center= -7.7D-01, -2.8D-14, 7.1D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.378610 1 Fe s 36 8.318658 1 Fe dxx
39 7.784064 1 Fe dyy 41 7.784064 1 Fe dzz
30 7.564797 1 Fe dxx 33 7.057577 1 Fe dyy
35 7.057577 1 Fe dzz 48 5.319904 1 Fe dxx
51 5.150180 1 Fe dyy 53 5.150180 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.598174D+00
MO Center= -7.4D-01, -8.2D-15, 1.8D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.691149 1 Fe gxxyy 110 -1.691149 1 Fe gxxzz
115 1.692812 1 Fe gyyyy 119 -1.692812 1 Fe gzzzz
33 -1.347445 1 Fe dyy 35 1.347445 1 Fe dzz
45 1.036800 1 Fe dyy 47 -1.036800 1 Fe dzz
39 -1.011722 1 Fe dyy 41 1.011722 1 Fe dzz
Vector 117 Occ=0.000000D+00 E= 6.598180D+00
MO Center= -7.4D-01, -7.3D-15, 1.8D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.382305 1 Fe gxxyz 116 3.385627 1 Fe gyyyz
118 3.385627 1 Fe gyzzz 34 -2.694897 1 Fe dyz
46 2.073611 1 Fe dyz 40 -2.023440 1 Fe dyz
52 0.526575 1 Fe dyz 94 -0.270383 1 Fe gxxyz
101 -0.253108 1 Fe gyyyz 103 -0.253108 1 Fe gyzzz
Vector 118 Occ=0.000000D+00 E= 6.604849D+00
MO Center= -7.4D-01, 1.4D-13, 6.6D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.780149 1 Fe gxyyy 113 2.780149 1 Fe gxyzz
106 2.694608 1 Fe gxxxy 31 -2.253365 1 Fe dxy
112 2.156090 1 Fe gxyyz 114 2.156090 1 Fe gxzzz
107 2.089750 1 Fe gxxxz 32 -1.747553 1 Fe dxz
37 -1.748037 1 Fe dxy 43 1.587785 1 Fe dxy
Vector 119 Occ=0.000000D+00 E= 6.604849D+00
MO Center= -7.4D-01, 2.2D-14, 1.8D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.780149 1 Fe gxyyz 114 2.780149 1 Fe gxzzz
107 2.694608 1 Fe gxxxz 32 -2.253365 1 Fe dxz
111 -2.156090 1 Fe gxyyy 113 -2.156090 1 Fe gxyzz
106 -2.089750 1 Fe gxxxy 31 1.747553 1 Fe dxy
38 -1.748037 1 Fe dxz 44 1.587785 1 Fe dxz
Vector 120 Occ=0.000000D+00 E= 6.707872D+00
MO Center= -7.0D-01, 5.9D-14, 1.4D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.572833 1 Fe px 105 -2.301981 1 Fe gxxxx
117 2.205577 1 Fe gyyzz 18 -2.171292 1 Fe px
30 2.141223 1 Fe dxx 36 1.782369 1 Fe dxx
108 -1.499404 1 Fe gxxyy 110 -1.499404 1 Fe gxxzz
132 1.450842 2 S s 33 -1.355909 1 Fe dyy
Vector 121 Occ=0.000000D+00 E= 7.131572D+00
MO Center= -7.4D-01, -1.9D-14, -2.7D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.022008 1 Fe pz 14 9.709581 1 Fe pz
72 -8.074276 1 Fe fxxz 77 -8.078257 1 Fe fyyz
79 -8.078249 1 Fe fzzz 23 6.946276 1 Fe pz
82 -4.915761 1 Fe fxxz 87 -4.888083 1 Fe fyyz
89 -4.888091 1 Fe fzzz 17 1.794408 1 Fe pz
Vector 122 Occ=0.000000D+00 E= 7.131572D+00
MO Center= -7.4D-01, -4.3D-14, -1.3D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.022008 1 Fe py 13 9.709581 1 Fe py
71 -8.074276 1 Fe fxxy 76 -8.078249 1 Fe fyyy
78 -8.078257 1 Fe fyzz 22 6.946276 1 Fe py
81 -4.915761 1 Fe fxxy 86 -4.888091 1 Fe fyyy
88 -4.888083 1 Fe fyzz 16 1.794408 1 Fe py
Vector 123 Occ=0.000000D+00 E= 7.218102D+00
MO Center= -7.9D-01, 9.4D-15, -7.8D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.906072 1 Fe px 12 10.209669 1 Fe px
70 -8.354359 1 Fe fxxx 73 -8.338831 1 Fe fxyy
75 -8.338831 1 Fe fxzz 21 6.791987 1 Fe px
80 -5.631862 1 Fe fxxx 83 -5.535673 1 Fe fxyy
85 -5.535673 1 Fe fxzz 7 -2.267820 1 Fe s
Vector 124 Occ=0.000000D+00 E= 8.741456D+00
MO Center= -7.4D-01, -1.5D-15, 4.1D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.189590 1 Fe fxyz 74 -2.156331 1 Fe fxyz
84 0.878363 1 Fe fxyz 155 -0.064307 2 S dyz
Vector 125 Occ=0.000000D+00 E= 8.741515D+00
MO Center= -7.4D-01, -1.7D-15, 4.0D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094795 1 Fe fxyy 65 -2.094795 1 Fe fxzz
73 -1.078160 1 Fe fxyy 75 1.078160 1 Fe fxzz
83 0.439179 1 Fe fxyy 85 -0.439179 1 Fe fxzz
154 -0.032153 2 S dyy 156 0.032153 2 S dzz
Vector 126 Occ=0.000000D+00 E= 8.747096D+00
MO Center= -7.4D-01, 6.4D-15, 8.6D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.561470 1 Fe fyzz 78 -1.305813 1 Fe fyzz
66 -0.854441 1 Fe fyyy 88 0.509816 1 Fe fyzz
76 0.435621 1 Fe fyyy 86 -0.170102 1 Fe fyyy
67 0.112108 1 Fe fyyz 98 -0.079950 1 Fe gxyzz
77 -0.057152 1 Fe fyyz 69 -0.037396 1 Fe fzzz
Vector 127 Occ=0.000000D+00 E= 8.747096D+00
MO Center= -7.4D-01, 5.8D-15, 8.7D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.561470 1 Fe fyyz 77 -1.305813 1 Fe fyyz
69 -0.854441 1 Fe fzzz 87 0.509816 1 Fe fyyz
79 0.435621 1 Fe fzzz 89 -0.170102 1 Fe fzzz
68 -0.112108 1 Fe fyzz 97 -0.079950 1 Fe gxyyz
78 0.057152 1 Fe fyzz 66 0.037396 1 Fe fyyy
Vector 128 Occ=0.000000D+00 E= 8.793384D+00
MO Center= -7.3D-01, -8.7D-15, 2.8D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.170451 1 Fe fxxy 62 1.519724 1 Fe fxxz
71 -1.156988 1 Fe fxxy 72 -0.810110 1 Fe fxxz
81 0.603923 1 Fe fxxy 66 -0.543549 1 Fe fyyy
68 -0.545501 1 Fe fyzz 82 0.422860 1 Fe fxxz
67 -0.381954 1 Fe fyyz 69 -0.380587 1 Fe fzzz
Vector 129 Occ=0.000000D+00 E= 8.793384D+00
MO Center= -7.3D-01, -3.6D-15, 4.5D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.170451 1 Fe fxxz 61 -1.519724 1 Fe fxxy
72 -1.156988 1 Fe fxxz 71 0.810110 1 Fe fxxy
82 0.603923 1 Fe fxxz 67 -0.545501 1 Fe fyyz
69 -0.543549 1 Fe fzzz 81 -0.422860 1 Fe fxxy
66 0.380587 1 Fe fyyy 68 0.381954 1 Fe fyzz
Vector 130 Occ=0.000000D+00 E= 8.849524D+00
MO Center= -7.2D-01, 1.8D-15, 3.9D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.161721 1 Fe px 18 -1.804319 1 Fe px
63 -1.628269 1 Fe fxyy 65 -1.628269 1 Fe fxzz
60 1.081519 1 Fe fxxx 73 0.951320 1 Fe fxyy
75 0.951320 1 Fe fxzz 132 -0.757915 2 S s
7 0.600585 1 Fe s 70 -0.572080 1 Fe fxxx
Vector 131 Occ=0.000000D+00 E= 9.426317D+00
MO Center= -7.4D-01, 3.5D-16, -6.3D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.383360 1 Fe gxyzz 113 -3.349165 1 Fe gxyzz
96 -2.455436 1 Fe gxyyy 111 1.113495 1 Fe gxyyy
97 0.046108 1 Fe gxyyz 68 0.027992 1 Fe fyzz
Vector 132 Occ=0.000000D+00 E= 9.426317D+00
MO Center= -7.4D-01, 9.0D-16, -6.4D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.383360 1 Fe gxyyz 112 -3.349165 1 Fe gxyyz
99 -2.455436 1 Fe gxzzz 114 1.113495 1 Fe gxzzz
98 -0.046108 1 Fe gxyzz 67 0.027992 1 Fe fyyz
Vector 133 Occ=0.000000D+00 E= 9.438167D+00
MO Center= -7.4D-01, -6.3D-15, -1.0D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.478895 1 Fe gyyyz 103 -3.478895 1 Fe gyzzz
116 -1.578648 1 Fe gyyyz 118 1.578648 1 Fe gyzzz
Vector 134 Occ=0.000000D+00 E= 9.438189D+00
MO Center= -7.4D-01, -6.0D-15, -1.0D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.218829 1 Fe gyyzz 117 -2.366052 1 Fe gyyzz
100 -0.869481 1 Fe gyyyy 104 -0.869481 1 Fe gzzzz
115 0.395621 1 Fe gyyyy 119 0.395621 1 Fe gzzzz
4 0.039452 1 Fe s
Vector 135 Occ=0.000000D+00 E= 9.438887D+00
MO Center= -7.4D-01, 2.9D-15, -3.6D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.946481 1 Fe gxxyy 95 -3.946481 1 Fe gxxzz
108 -1.794171 1 Fe gxxyy 110 1.794171 1 Fe gxxzz
100 -0.658377 1 Fe gyyyy 104 0.658377 1 Fe gzzzz
115 0.302236 1 Fe gyyyy 119 -0.302236 1 Fe gzzzz
154 0.031221 2 S dyy 156 -0.031221 2 S dzz
Vector 136 Occ=0.000000D+00 E= 9.439186D+00
MO Center= -7.4D-01, 3.2D-15, -3.6D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.892939 1 Fe gxxyz 109 -3.588330 1 Fe gxxyz
101 -1.316774 1 Fe gyyyz 103 -1.316774 1 Fe gyzzz
116 0.604455 1 Fe gyyyz 118 0.604455 1 Fe gyzzz
155 0.062439 2 S dyz 84 -0.043877 1 Fe fxyz
74 0.025982 1 Fe fxyz
Vector 137 Occ=0.000000D+00 E= 9.503402D+00
MO Center= -7.4D-01, -3.1D-14, -2.5D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.478726 1 Fe gxxxy 96 -2.681028 1 Fe gxyyy
98 -2.667120 1 Fe gxyzz 106 -1.585434 1 Fe gxxxy
111 1.355288 1 Fe gxyyy 113 1.348990 1 Fe gxyzz
92 1.249450 1 Fe gxxxz 99 -0.962942 1 Fe gxzzz
97 -0.957947 1 Fe gxyyz 19 0.732481 1 Fe py
Vector 138 Occ=0.000000D+00 E= 9.503402D+00
MO Center= -7.4D-01, 1.9D-14, -6.8D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.478726 1 Fe gxxxz 99 -2.681028 1 Fe gxzzz
97 -2.667120 1 Fe gxyyz 107 -1.585434 1 Fe gxxxz
112 1.348990 1 Fe gxyyz 114 1.355288 1 Fe gxzzz
91 -1.249450 1 Fe gxxxy 96 0.962942 1 Fe gxyyy
98 0.957947 1 Fe gxyzz 20 0.732481 1 Fe pz
Vector 139 Occ=0.000000D+00 E= 9.694170D+00
MO Center= -7.4D-01, 4.2D-15, -2.9D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.808614 1 Fe gxxyy 95 3.808614 1 Fe gxxzz
15 2.328303 1 Fe px 108 -2.316629 1 Fe gxxyy
110 -2.316629 1 Fe gxxzz 18 -2.003539 1 Fe px
80 1.126709 1 Fe fxxx 139 1.107705 2 S px
90 -1.085552 1 Fe gxxxx 36 0.991049 1 Fe dxx
Vector 140 Occ=0.000000D+00 E= 1.108100D+01
MO Center= -7.5D-01, 6.3D-15, -2.0D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.833261 1 Fe s 3 7.889828 1 Fe s
48 6.964794 1 Fe dxx 51 6.856976 1 Fe dyy
53 6.856976 1 Fe dzz 102 -6.353345 1 Fe gyyzz
93 -6.187667 1 Fe gxxyy 95 -6.187667 1 Fe gxxzz
108 -5.829142 1 Fe gxxyy 110 -5.829142 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.217865D+01
MO Center= 1.3D+00, 4.7D-15, 1.0D-14, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.197633 2 S s 125 4.759968 2 S s
132 -3.298906 2 S s 122 -3.191726 2 S s
7 2.713283 1 Fe s 145 -2.502144 2 S dxx
148 -2.504967 2 S dyy 150 -2.504967 2 S dzz
151 -2.017001 2 S dxx 154 -2.002718 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.718856D+01
MO Center= 1.3D+00, -1.0D-16, -3.1D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.370756 2 S pz 128 -1.206220 2 S pz
138 -0.957517 2 S pz 141 0.621360 2 S pz
44 -0.566672 1 Fe dxz 32 0.516802 1 Fe dxz
97 -0.429804 1 Fe gxyyz 99 -0.429804 1 Fe gxzzz
92 -0.413553 1 Fe gxxxz 144 -0.412473 2 S pz
Vector 143 Occ=0.000000D+00 E= 1.718856D+01
MO Center= 1.3D+00, 2.6D-15, 2.7D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.370756 2 S py 127 -1.206220 2 S py
137 -0.957517 2 S py 140 0.621360 2 S py
43 -0.566672 1 Fe dxy 31 0.516802 1 Fe dxy
96 -0.429804 1 Fe gxyyy 98 -0.429804 1 Fe gxyzz
91 -0.413553 1 Fe gxxxy 143 -0.412473 2 S py
Vector 144 Occ=0.000000D+00 E= 1.739772D+01
MO Center= 1.2D+00, 3.4D-16, 1.2D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.302907 1 Fe dxx 42 -2.383151 1 Fe dxx
3 -1.977545 1 Fe s 5 -1.867307 1 Fe s
90 -1.643837 1 Fe gxxxx 15 -1.454414 1 Fe px
129 -1.362754 2 S px 7 -1.264141 1 Fe s
102 1.218412 1 Fe gyyzz 18 1.200587 1 Fe px
Vector 145 Occ=0.000000D+00 E= 1.832488D+01
MO Center= -7.5D-01, 2.1D-14, 1.7D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.285829 1 Fe pz 14 9.217188 1 Fe pz
72 -4.369716 1 Fe fxxz 77 -4.370712 1 Fe fyyz
79 -4.370712 1 Fe fzzz 17 -4.211183 1 Fe pz
62 -3.261430 1 Fe fxxz 67 -3.259798 1 Fe fyyz
69 -3.259797 1 Fe fzzz 23 2.489425 1 Fe pz
Vector 146 Occ=0.000000D+00 E= 1.832488D+01
MO Center= -7.5D-01, 5.3D-14, 4.2D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.285829 1 Fe py 13 9.217188 1 Fe py
71 -4.369716 1 Fe fxxy 76 -4.370712 1 Fe fyyy
78 -4.370712 1 Fe fyzz 16 -4.211183 1 Fe py
61 -3.261430 1 Fe fxxy 66 -3.259797 1 Fe fyyy
68 -3.259798 1 Fe fyzz 22 2.489425 1 Fe py
Vector 147 Occ=0.000000D+00 E= 1.839670D+01
MO Center= -7.6D-01, 2.7D-14, 4.9D-14, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.052596 1 Fe px 12 9.483453 1 Fe px
70 -4.536535 1 Fe fxxx 73 -4.513479 1 Fe fxyy
75 -4.513479 1 Fe fxzz 15 -4.253346 1 Fe px
60 -3.258511 1 Fe fxxx 63 -3.260998 1 Fe fxyy
65 -3.260998 1 Fe fxzz 83 -2.721133 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.879041D+01
MO Center= -7.4D-01, -1.9D-14, -5.2D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.002628 1 Fe dyz 46 -14.867373 1 Fe dyz
94 -12.010322 1 Fe gxxyz 101 -12.009193 1 Fe gyyyz
103 -12.009193 1 Fe gyzzz 109 -9.589390 1 Fe gxxyz
116 -9.592502 1 Fe gyyyz 118 -9.592502 1 Fe gyzzz
40 -2.279904 1 Fe dyz 52 -0.665155 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.879042D+01
MO Center= -7.4D-01, -1.4D-14, -4.5D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.001316 1 Fe dyy 35 -9.001316 1 Fe dzz
45 -7.433687 1 Fe dyy 47 7.433687 1 Fe dzz
93 -6.005154 1 Fe gxxyy 95 6.005154 1 Fe gxxzz
100 -6.004598 1 Fe gyyyy 104 6.004598 1 Fe gzzzz
108 -4.794700 1 Fe gxxyy 110 4.794700 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.888697D+01
MO Center= -7.3D-01, -1.8D-14, -4.3D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 15.423194 1 Fe dxz 44 -12.553048 1 Fe dxz
92 -10.213198 1 Fe gxxxz 97 -10.151920 1 Fe gxyyz
99 -10.151914 1 Fe gxzzz 31 9.754053 1 Fe dxy
112 -8.271703 1 Fe gxyyz 114 -8.271705 1 Fe gxzzz
107 -8.168836 1 Fe gxxxz 43 -7.938893 1 Fe dxy
Vector 151 Occ=0.000000D+00 E= 1.888697D+01
MO Center= -7.3D-01, 1.7D-14, -9.0D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 15.423194 1 Fe dxy 43 -12.553048 1 Fe dxy
91 -10.213198 1 Fe gxxxy 96 -10.151914 1 Fe gxyyy
98 -10.151920 1 Fe gxyzz 32 -9.754053 1 Fe dxz
111 -8.271705 1 Fe gxyyy 113 -8.271703 1 Fe gxyzz
106 -8.168836 1 Fe gxxxy 44 7.938893 1 Fe dxz
Vector 152 Occ=0.000000D+00 E= 1.914148D+01
MO Center= -7.6D-01, -6.8D-14, -1.3D-13, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.490991 1 Fe s 5 27.061328 1 Fe s
33 -26.810630 1 Fe dyy 35 -26.810630 1 Fe dzz
30 -24.071869 1 Fe dxx 6 18.034613 1 Fe s
7 12.636108 1 Fe s 45 11.902724 1 Fe dyy
47 11.902724 1 Fe dzz 4 -9.893938 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.945300D+01
MO Center= -5.8D-01, 6.8D-15, 5.9D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 15.469582 1 Fe dxx 42 -10.175092 1 Fe dxx
90 -7.457194 1 Fe gxxxx 105 -6.592633 1 Fe gxxxx
3 -6.125729 1 Fe s 102 5.564758 1 Fe gyyzz
18 -5.458064 1 Fe px 108 -4.706422 1 Fe gxxyy
110 -4.706422 1 Fe gxxzz 93 -4.505885 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.128898D+01
MO Center= -7.4D-01, 4.6D-16, 2.1D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.193349 1 Fe s 30 -44.341977 1 Fe dxx
33 -44.048764 1 Fe dyy 35 -44.048764 1 Fe dzz
5 36.216842 1 Fe s 2 29.185791 1 Fe s
4 -24.394618 1 Fe s 6 20.318269 1 Fe s
7 16.297131 1 Fe s 51 12.105283 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946234D+02
MO Center= 1.3D+00, -7.6D-17, -7.7D-17, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950280 2 S s 122 -1.741395 2 S s
120 -1.553785 2 S s 124 1.182515 2 S s
125 1.108310 2 S s 123 0.841231 2 S s
132 -0.785320 2 S s 7 0.694473 1 Fe s
145 -0.603651 2 S dxx 148 -0.603576 2 S dyy
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Fe -1.394895 0.000000 0.000000 -0.000158 0.000000 0.000000
2 S 2.449515 0.000000 0.000000 0.000158 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 15.92 |
----------------------------------------
| WALL | 0.04 | 16.87 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -1661.27324189 -2.2D-06 0.00016 0.00016 0.00115 0.00198 1362.4
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.03437 0.00016
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Fe aug-cc-pVTZ 25 119 8s7p5d3f2g
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
3.66D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1661.2732419256 5.83D-04 1.14D-04 1323.4
2 -1661.2732420276 1.24D-04 4.01D-05 1363.0
Total DFT energy = -1661.273242027650
One electron energy = -2500.986902884849
Coulomb energy = 812.233527376893
Exchange-Corr. energy = -80.753119096808
Nuclear repulsion energy = 108.233252577115
Numeric. integr. density = 40.999999993578
Total iterative time = 47.3s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566801D+02
MO Center= -7.4D-01, -2.4D-18, 8.9D-19, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987075 1 Fe s 2 -0.166797 1 Fe s
3 0.030504 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926957D+01
MO Center= 1.3D+00, 1.5D-16, 1.8D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654065 2 S s 120 0.411090 2 S s
Vector 3 Occ=1.000000D+00 E=-3.046624D+01
MO Center= -7.4D-01, 9.1D-15, 7.9D-15, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.975701 1 Fe s 1 0.178051 1 Fe s
5 0.064062 1 Fe s 4 -0.051965 1 Fe s
3 0.032793 1 Fe s 7 0.028560 1 Fe s
6 0.026264 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.629372D+01
MO Center= -7.4D-01, -5.2D-15, 2.0D-16, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.984428 1 Fe py 11 -0.177050 1 Fe pz
16 -0.057588 1 Fe py 19 0.048477 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.629372D+01
MO Center= -7.4D-01, -4.8D-15, -2.2D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.984428 1 Fe pz 10 0.177050 1 Fe py
17 -0.057588 1 Fe pz 20 0.048477 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.627187D+01
MO Center= -7.4D-01, 5.7D-16, 5.1D-17, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000093 1 Fe px 15 -0.053981 1 Fe px
18 0.043819 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.249830D+00
MO Center= 1.3D+00, 1.2D-14, 4.1D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.586682 2 S s 122 0.524663 2 S s
121 -0.321498 2 S s 120 -0.119662 2 S s
124 0.029707 2 S s 125 0.026276 2 S s
Vector 8 Occ=1.000000D+00 E=-6.187790D+00
MO Center= 1.3D+00, -6.8D-15, -1.1D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.616826 2 S pz 130 0.349354 2 S py
128 0.328508 2 S pz 127 0.186059 2 S py
138 0.049437 2 S pz 137 0.028000 2 S py
Vector 9 Occ=1.000000D+00 E=-6.187790D+00
MO Center= 1.3D+00, 1.7D-14, -6.4D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.616826 2 S py 131 -0.349354 2 S pz
127 0.328508 2 S py 128 -0.186059 2 S pz
137 0.049437 2 S py 138 -0.028000 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.179382D+00
MO Center= 1.3D+00, 7.2D-15, 5.7D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708914 2 S px 126 0.377406 2 S px
136 0.057562 2 S px
Vector 11 Occ=1.000000D+00 E=-3.895121D+00
MO Center= -7.4D-01, 2.9D-15, 1.3D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.848116 1 Fe s 4 -0.243398 1 Fe s
6 -0.085433 1 Fe s 33 0.067274 1 Fe dyy
35 0.067274 1 Fe dzz 5 0.058718 1 Fe s
30 0.050401 1 Fe dxx 18 0.046513 1 Fe px
15 -0.044960 1 Fe px 2 -0.043251 1 Fe s
Vector 12 Occ=1.000000D+00 E=-2.671784D+00
MO Center= -7.4D-01, 1.1D-13, 5.9D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.001370 1 Fe py 19 0.177051 1 Fe py
16 -0.167508 1 Fe py 14 -0.114641 1 Fe pz
Vector 13 Occ=1.000000D+00 E=-2.671784D+00
MO Center= -7.4D-01, 1.0D-14, -2.3D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.001370 1 Fe pz 20 0.177051 1 Fe pz
17 -0.167508 1 Fe pz 13 0.114641 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.630253D+00
MO Center= -7.4D-01, 7.4D-15, 4.6D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.006288 1 Fe px 18 0.251148 1 Fe px
15 -0.235152 1 Fe px 21 -0.030685 1 Fe px
Vector 15 Occ=1.000000D+00 E=-9.488896D-01
MO Center= 1.1D+00, -1.9D-13, -6.6D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.703917 2 S s 123 -0.360094 2 S s
125 0.263332 2 S s 122 -0.216697 2 S s
30 0.165036 1 Fe dxx 18 0.140225 1 Fe px
121 0.100911 2 S s 15 -0.094847 1 Fe px
3 -0.064685 1 Fe s 12 -0.063844 1 Fe px
Vector 16 Occ=1.000000D+00 E=-6.816622D-01
MO Center= -7.4D-01, 1.1D-13, -1.8D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.681042 1 Fe dyz 52 0.073824 1 Fe dyz
40 -0.032989 1 Fe dyz 46 0.029298 1 Fe dyz
Vector 17 Occ=1.000000D+00 E=-6.816604D-01
MO Center= -7.4D-01, 1.2D-13, -6.0D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.840521 1 Fe dyy 35 -0.840521 1 Fe dzz
51 0.036912 1 Fe dyy 53 -0.036912 1 Fe dzz
Vector 18 Occ=1.000000D+00 E=-6.656958D-01
MO Center= -3.5D-01, -4.4D-13, -8.0D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.886816 1 Fe dxx 33 -0.428222 1 Fe dyy
35 -0.428222 1 Fe dzz 18 0.221507 1 Fe px
139 -0.194118 2 S px 15 -0.182866 1 Fe px
124 -0.149669 2 S s 125 -0.123068 2 S s
136 -0.110329 2 S px 132 -0.106715 2 S s
Vector 19 Occ=1.000000D+00 E=-6.556180D-01
MO Center= -5.7D-01, 3.0D-14, 1.8D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.582427 1 Fe dxy 32 -0.239161 1 Fe dxz
140 0.161266 2 S py 49 0.086792 1 Fe dxy
137 0.078667 2 S py 130 -0.056437 2 S py
152 -0.049024 2 S dxy 43 0.040038 1 Fe dxy
143 0.034453 2 S py 19 0.032909 1 Fe py
Vector 20 Occ=1.000000D+00 E=-6.556180D-01
MO Center= -5.7D-01, -1.7D-13, 6.2D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.582427 1 Fe dxz 31 0.239161 1 Fe dxy
141 0.161266 2 S pz 50 0.086792 1 Fe dxz
138 0.078667 2 S pz 131 -0.056437 2 S pz
153 -0.049024 2 S dxz 44 0.040038 1 Fe dxz
144 0.034453 2 S pz 20 0.032909 1 Fe pz
Vector 21 Occ=1.000000D+00 E=-5.309836D-01
MO Center= 5.8D-01, -8.8D-13, -1.6D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.472666 2 S px 30 0.304719 1 Fe dxx
15 -0.251171 1 Fe px 136 0.214224 2 S px
33 -0.199311 1 Fe dyy 35 -0.199311 1 Fe dzz
4 -0.188197 1 Fe s 125 0.180224 2 S s
18 0.169236 1 Fe px 5 -0.167758 1 Fe s
Vector 22 Occ=1.000000D+00 E=-5.170937D-01
MO Center= 1.0D+00, 5.6D-12, 9.5D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.519076 2 S pz 32 0.480876 1 Fe dxz
140 -0.294096 2 S py 31 0.272452 1 Fe dxy
138 -0.238396 2 S pz 144 -0.228434 2 S pz
131 0.166806 2 S pz 137 -0.135069 2 S py
143 -0.129425 2 S py 130 0.094508 2 S py
Vector 23 Occ=1.000000D+00 E=-5.170937D-01
MO Center= 1.0D+00, 2.6D-12, -2.3D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.519076 2 S py 31 0.480876 1 Fe dxy
141 0.294096 2 S pz 32 -0.272452 1 Fe dxz
137 -0.238396 2 S py 143 -0.228434 2 S py
130 0.166806 2 S py 138 0.135069 2 S pz
144 0.129425 2 S pz 131 -0.094508 2 S pz
Vector 24 Occ=0.000000D+00 E=-3.295363D-01
MO Center= -1.1D+00, 4.7D-13, 1.5D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.401179 1 Fe px 139 -0.304869 2 S px
7 -0.300432 1 Fe s 4 -0.276707 1 Fe s
5 -0.233117 1 Fe s 30 -0.223904 1 Fe dxx
142 -0.173899 2 S px 6 0.167764 1 Fe s
132 0.138981 2 S s 136 -0.132621 2 S px
Vector 25 Occ=0.000000D+00 E=-2.140152D-01
MO Center= -7.8D-01, -9.8D-12, -5.2D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.008503 1 Fe py 25 0.399924 1 Fe py
17 0.376963 1 Fe pz 19 -0.276865 1 Fe py
143 -0.198747 2 S py 140 -0.195572 2 S py
26 0.149485 1 Fe pz 152 -0.121411 2 S dxy
20 -0.103488 1 Fe pz 137 -0.083290 2 S py
Vector 26 Occ=0.000000D+00 E=-2.140152D-01
MO Center= -7.8D-01, -1.7D-12, -5.7D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.008503 1 Fe pz 26 0.399924 1 Fe pz
16 -0.376963 1 Fe py 20 -0.276865 1 Fe pz
144 -0.198747 2 S pz 141 -0.195572 2 S pz
25 -0.149485 1 Fe py 153 -0.121411 2 S dxz
19 0.103488 1 Fe py 138 -0.083290 2 S pz
Vector 27 Occ=0.000000D+00 E=-1.322441D-01
MO Center= 3.8D-01, -3.3D-11, -3.3D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.648224 1 Fe px 7 0.570060 1 Fe s
8 0.327857 1 Fe s 15 0.326641 1 Fe px
124 -0.289735 2 S s 125 -0.291182 2 S s
27 0.195194 1 Fe px 48 -0.170096 1 Fe dxx
5 -0.146626 1 Fe s 18 -0.144612 1 Fe px
Vector 28 Occ=0.000000D+00 E=-1.032376D-01
MO Center= -2.6D+00, -6.7D-10, -6.8D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.274168 2 S s 7 -1.092787 1 Fe s
8 0.957811 1 Fe s 24 -0.766266 1 Fe px
4 -0.417753 1 Fe s 133 -0.407847 2 S px
5 -0.396188 1 Fe s 15 -0.326853 1 Fe px
27 -0.303424 1 Fe px 142 -0.276411 2 S px
Vector 29 Occ=0.000000D+00 E=-8.134592D-02
MO Center= -6.5D-01, -4.6D-10, -4.5D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.372879 1 Fe dyz 52 0.462750 1 Fe dyz
34 -0.207679 1 Fe dyz 155 0.197647 2 S dyz
40 0.059410 1 Fe dyz 149 0.047416 2 S dyz
84 0.036503 1 Fe fxyz
Vector 30 Occ=0.000000D+00 E=-8.134580D-02
MO Center= -6.5D-01, -4.1D-10, -4.2D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.686439 1 Fe dyy 59 -0.686439 1 Fe dzz
51 0.231375 1 Fe dyy 53 -0.231375 1 Fe dzz
33 -0.103840 1 Fe dyy 35 0.103840 1 Fe dzz
154 0.098824 2 S dyy 156 -0.098824 2 S dzz
39 0.029705 1 Fe dyy 41 -0.029705 1 Fe dzz
Vector 31 Occ=0.000000D+00 E=-8.036649D-02
MO Center= 4.8D-02, 1.1D-09, 9.5D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.725437 1 Fe py 16 -0.626599 1 Fe py
29 0.524704 1 Fe pz 17 -0.453215 1 Fe pz
134 0.332672 2 S py 19 0.264234 1 Fe py
135 0.240620 2 S pz 20 0.191118 1 Fe pz
25 -0.152968 1 Fe py 152 0.112275 2 S dxy
Vector 32 Occ=0.000000D+00 E=-8.036649D-02
MO Center= 4.8D-02, 3.4D-10, 5.2D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.725437 1 Fe pz 17 -0.626599 1 Fe pz
28 -0.524704 1 Fe py 16 0.453215 1 Fe py
135 0.332672 2 S pz 20 0.264234 1 Fe pz
134 -0.240620 2 S py 19 -0.191118 1 Fe py
26 -0.152968 1 Fe pz 153 0.112275 2 S dxz
Vector 33 Occ=0.000000D+00 E=-6.574641D-02
MO Center= 1.5D+00, 4.0D-10, 4.1D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.446751 2 S s 7 4.383924 1 Fe s
24 1.919453 1 Fe px 133 1.340328 2 S px
57 -1.038907 1 Fe dyy 59 -1.038907 1 Fe dzz
8 0.935818 1 Fe s 54 0.788178 1 Fe dxx
27 0.611561 1 Fe px 4 0.370464 1 Fe s
Vector 34 Occ=0.000000D+00 E=-5.761166D-02
MO Center= -1.5D+00, -1.2D-10, 8.7D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.561348 1 Fe dxy 56 -1.120951 1 Fe dxz
25 0.311786 1 Fe py 143 -0.284108 2 S py
49 0.248886 1 Fe dxy 26 -0.223843 1 Fe pz
144 0.203972 2 S pz 16 0.196318 1 Fe py
28 -0.180052 1 Fe py 50 -0.178684 1 Fe dxz
Vector 35 Occ=0.000000D+00 E=-5.761166D-02
MO Center= -1.5D+00, -5.8D-10, -8.1D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.561348 1 Fe dxz 55 1.120951 1 Fe dxy
26 0.311786 1 Fe pz 144 -0.284108 2 S pz
50 0.248886 1 Fe dxz 25 0.223843 1 Fe py
143 -0.203972 2 S py 17 0.196318 1 Fe pz
29 -0.180052 1 Fe pz 49 0.178684 1 Fe dxy
Vector 36 Occ=0.000000D+00 E=-4.346786D-02
MO Center= -1.9D+00, 9.5D-10, 9.8D-10, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.951880 1 Fe s 132 -4.082306 2 S s
8 2.980155 1 Fe s 133 2.158308 2 S px
24 2.087487 1 Fe px 54 -1.591628 1 Fe dxx
57 -1.523698 1 Fe dyy 59 -1.523698 1 Fe dzz
15 1.156474 1 Fe px 27 -0.997536 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.796624D-02
MO Center= 1.2D-01, -5.7D-10, -5.9D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.915662 1 Fe s 132 -7.023720 2 S s
24 4.452045 1 Fe px 8 -2.964649 1 Fe s
133 2.363161 2 S px 54 1.853623 1 Fe dxx
27 -1.081930 1 Fe px 4 0.596531 1 Fe s
15 -0.557871 1 Fe px 5 -0.394796 1 Fe s
Vector 38 Occ=0.000000D+00 E=-1.872037D-02
MO Center= 5.9D-01, 5.1D-10, 1.5D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.823276 2 S py 55 -1.985990 1 Fe dxy
28 -1.148004 1 Fe py 135 0.832422 2 S pz
25 -0.689543 1 Fe py 56 -0.585554 1 Fe dxz
49 -0.453760 1 Fe dxy 143 -0.451040 2 S py
16 -0.342140 1 Fe py 29 -0.338480 1 Fe pz
Vector 39 Occ=0.000000D+00 E=-1.872037D-02
MO Center= 5.9D-01, -8.2D-11, 2.9D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.823276 2 S pz 56 -1.985990 1 Fe dxz
29 -1.148004 1 Fe pz 134 -0.832422 2 S py
26 -0.689543 1 Fe pz 55 0.585554 1 Fe dxy
50 -0.453760 1 Fe dxz 144 -0.451040 2 S pz
17 -0.342140 1 Fe pz 28 0.338480 1 Fe py
Vector 40 Occ=0.000000D+00 E=-9.803689D-03
MO Center= -3.8D-01, -7.1D-10, -7.3D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.036942 1 Fe s 133 -2.520119 2 S px
7 -2.397990 1 Fe s 132 1.759738 2 S s
57 -1.262251 1 Fe dyy 59 -1.262251 1 Fe dzz
125 -1.156140 2 S s 15 -0.926228 1 Fe px
24 0.844327 1 Fe px 51 -0.431924 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 2.318844D-02
MO Center= -6.8D-02, 1.6D-09, 2.6D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -3.495699 1 Fe py 16 3.367035 1 Fe py
134 2.117880 2 S py 55 -1.518840 1 Fe dxy
19 -1.200234 1 Fe py 28 0.889733 1 Fe py
26 -0.553169 1 Fe pz 13 0.535428 1 Fe py
17 0.532809 1 Fe pz 86 -0.431206 1 Fe fyyy
Vector 42 Occ=0.000000D+00 E= 2.318844D-02
MO Center= -6.8D-02, -1.9D-10, 1.2D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -3.495699 1 Fe pz 17 3.367035 1 Fe pz
135 2.117880 2 S pz 56 -1.518840 1 Fe dxz
20 -1.200234 1 Fe pz 29 0.889733 1 Fe pz
25 0.553169 1 Fe py 14 0.535428 1 Fe pz
16 -0.532809 1 Fe py 87 -0.431206 1 Fe fyyz
Vector 43 Occ=0.000000D+00 E= 2.525161D-02
MO Center= -5.2D-01, -1.1D-09, -1.1D-09, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.483488 2 S s 7 -20.000353 1 Fe s
24 -10.014630 1 Fe px 15 -3.671933 1 Fe px
54 -3.050914 1 Fe dxx 133 -3.012227 2 S px
57 2.242681 1 Fe dyy 59 2.242681 1 Fe dzz
18 2.096294 1 Fe px 142 -2.094438 2 S px
Vector 44 Occ=0.000000D+00 E= 6.547211D-02
MO Center= -4.5D-01, -4.0D-12, -4.3D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.008735 1 Fe dyz 58 -1.657667 1 Fe dyz
34 -0.629750 1 Fe dyz 155 0.452364 2 S dyz
40 -0.200656 1 Fe dyz 84 0.150168 1 Fe fxyz
109 0.145858 1 Fe gxxyz 116 0.135624 1 Fe gyyyz
118 0.135624 1 Fe gyzzz 149 0.111295 2 S dyz
Vector 45 Occ=0.000000D+00 E= 6.547238D-02
MO Center= -4.5D-01, -3.4D-12, -3.5D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.004366 1 Fe dyy 53 -1.004366 1 Fe dzz
57 -0.828834 1 Fe dyy 59 0.828834 1 Fe dzz
33 -0.314874 1 Fe dyy 35 0.314874 1 Fe dzz
154 0.226182 2 S dyy 156 -0.226182 2 S dzz
39 -0.100327 1 Fe dyy 41 0.100327 1 Fe dzz
Vector 46 Occ=0.000000D+00 E= 6.884679D-02
MO Center= 3.5D-01, 2.8D-12, 3.4D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.596428 1 Fe s 132 -12.974915 2 S s
24 6.097630 1 Fe px 133 5.336871 2 S px
57 -4.645362 1 Fe dyy 59 -4.645362 1 Fe dzz
8 3.725869 1 Fe s 54 -3.301015 1 Fe dxx
5 -2.611550 1 Fe s 48 -2.324879 1 Fe dxx
Vector 47 Occ=0.000000D+00 E= 8.249734D-02
MO Center= -9.3D-01, -2.3D-11, 1.2D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.591013 1 Fe dxy 134 -2.341381 2 S py
49 -2.090535 1 Fe dxy 56 -1.342195 1 Fe dxz
135 1.212880 2 S pz 50 1.082938 1 Fe dxz
143 1.044094 2 S py 25 0.829956 1 Fe py
31 0.614753 1 Fe dxy 144 -0.540861 2 S pz
Vector 48 Occ=0.000000D+00 E= 8.249734D-02
MO Center= -9.3D-01, -3.9D-11, -7.6D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.591013 1 Fe dxz 135 -2.341381 2 S pz
50 -2.090535 1 Fe dxz 55 1.342195 1 Fe dxy
134 -1.212880 2 S py 49 -1.082938 1 Fe dxy
144 1.044094 2 S pz 26 0.829956 1 Fe pz
32 0.614753 1 Fe dxz 143 0.540861 2 S py
Vector 49 Occ=0.000000D+00 E= 9.483669D-02
MO Center= -5.2D-01, 5.4D-11, 5.6D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 29.673612 2 S s 7 -24.191738 1 Fe s
24 -15.446474 1 Fe px 133 -8.012221 2 S px
15 4.861141 1 Fe px 54 -4.092380 1 Fe dxx
8 3.276952 1 Fe s 125 -2.597537 2 S s
4 -2.335791 1 Fe s 18 -2.305889 1 Fe px
Vector 50 Occ=0.000000D+00 E= 1.516598D-01
MO Center= 1.5D-01, -1.9D-11, -2.0D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.777694 1 Fe s 132 -20.438810 2 S s
24 10.628472 1 Fe px 15 7.870840 1 Fe px
18 -5.503731 1 Fe px 125 -4.932322 2 S s
142 4.751242 2 S px 57 -3.635868 1 Fe dyy
59 -3.635868 1 Fe dzz 133 2.441650 2 S px
Vector 51 Occ=0.000000D+00 E= 1.856097D-01
MO Center= 7.4D-01, 1.0D-11, 9.6D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.406388 2 S dyz 52 -1.037062 1 Fe dyz
84 0.653277 1 Fe fxyz 58 0.385424 1 Fe dyz
149 0.304530 2 S dyz 34 0.253991 1 Fe dyz
40 0.073632 1 Fe dyz 116 -0.058271 1 Fe gyyyz
118 -0.058271 1 Fe gyzzz 74 -0.041709 1 Fe fxyz
Vector 52 Occ=0.000000D+00 E= 1.856097D-01
MO Center= 7.4D-01, 9.3D-12, 8.6D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.703194 2 S dyy 156 -0.703194 2 S dzz
51 -0.518532 1 Fe dyy 53 0.518532 1 Fe dzz
83 0.326639 1 Fe fxyy 85 -0.326639 1 Fe fxzz
57 0.192713 1 Fe dyy 59 -0.192713 1 Fe dzz
148 0.152265 2 S dyy 150 -0.152265 2 S dzz
Vector 53 Occ=0.000000D+00 E= 1.870363D-01
MO Center= 1.4D+00, -7.9D-12, -7.6D-12, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.451996 2 S py 134 2.422528 2 S py
144 -1.770863 2 S pz 135 1.749580 2 S pz
140 0.693632 2 S py 141 0.500950 2 S pz
16 0.456602 1 Fe py 28 -0.442125 1 Fe py
55 -0.431081 1 Fe dxy 19 -0.408700 1 Fe py
Vector 54 Occ=0.000000D+00 E= 1.870363D-01
MO Center= 1.4D+00, -7.2D-12, -7.7D-12, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.451996 2 S pz 135 2.422528 2 S pz
143 1.770863 2 S py 134 -1.749580 2 S py
141 0.693632 2 S pz 140 -0.500950 2 S py
17 0.456602 1 Fe pz 29 -0.442125 1 Fe pz
56 -0.431081 1 Fe dxz 20 -0.408700 1 Fe pz
Vector 55 Occ=0.000000D+00 E= 2.291553D-01
MO Center= 1.3D-01, -9.4D-12, -9.7D-12, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.399805 2 S s 15 -10.703768 1 Fe px
7 -10.492631 1 Fe s 18 6.351463 1 Fe px
24 -5.217391 1 Fe px 133 -4.454868 2 S px
48 -3.323922 1 Fe dxx 4 -1.720403 1 Fe s
12 -1.322681 1 Fe px 8 1.254554 1 Fe s
Vector 56 Occ=0.000000D+00 E= 2.963620D-01
MO Center= 1.1D+00, -4.9D-12, -5.2D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.749272 2 S s 7 -5.910692 1 Fe s
15 -5.520024 1 Fe px 24 -5.487371 1 Fe px
142 -3.895892 2 S px 54 -2.885924 1 Fe dxx
18 2.778799 1 Fe px 125 -2.147036 2 S s
48 -1.496990 1 Fe dxx 51 -1.501330 1 Fe dyy
Vector 57 Occ=0.000000D+00 E= 3.299552D-01
MO Center= 6.5D-01, 6.3D-12, 2.1D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.891491 1 Fe py 143 -2.338031 2 S py
134 2.246870 2 S py 49 1.944499 1 Fe dxy
19 -1.559601 1 Fe py 55 -1.344266 1 Fe dxy
152 1.205337 2 S dxy 17 0.995640 1 Fe pz
25 -0.956351 1 Fe py 144 -0.805065 2 S pz
Vector 58 Occ=0.000000D+00 E= 3.299552D-01
MO Center= 6.5D-01, -1.2D-12, 3.2D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.891491 1 Fe pz 144 -2.338031 2 S pz
135 2.246870 2 S pz 50 1.944499 1 Fe dxz
20 -1.559601 1 Fe pz 56 -1.344266 1 Fe dxz
153 1.205337 2 S dxz 16 -0.995640 1 Fe py
26 -0.956351 1 Fe pz 143 0.805065 2 S py
Vector 59 Occ=0.000000D+00 E= 3.610016D-01
MO Center= -9.7D-01, -4.7D-11, -4.3D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.074079 1 Fe s 48 -6.771793 1 Fe dxx
51 -6.097765 1 Fe dyy 53 -6.097765 1 Fe dzz
57 -5.267222 1 Fe dyy 59 -5.267222 1 Fe dzz
54 -5.156858 1 Fe dxx 8 3.732856 1 Fe s
125 3.537493 2 S s 132 -2.619690 2 S s
Vector 60 Occ=0.000000D+00 E= 3.782032D-01
MO Center= -6.7D-01, 7.6D-11, 4.6D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.367066 1 Fe py 17 4.359422 1 Fe pz
19 -2.759394 1 Fe py 81 -2.208456 1 Fe fxxy
25 -2.168548 1 Fe py 86 -2.171142 1 Fe fyyy
88 -2.171140 1 Fe fyzz 20 -1.632857 1 Fe pz
13 1.577964 1 Fe py 82 -1.306842 1 Fe fxxz
Vector 61 Occ=0.000000D+00 E= 3.782032D-01
MO Center= -6.7D-01, -9.0D-12, 1.8D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.367066 1 Fe pz 16 -4.359422 1 Fe py
20 -2.759394 1 Fe pz 82 -2.208456 1 Fe fxxz
26 -2.168548 1 Fe pz 87 -2.171140 1 Fe fyyz
89 -2.171142 1 Fe fzzz 19 1.632857 1 Fe py
14 1.577964 1 Fe pz 81 1.306842 1 Fe fxxy
Vector 62 Occ=0.000000D+00 E= 4.727212D-01
MO Center= 9.6D-01, -9.1D-12, -9.2D-12, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.441292 1 Fe px 132 17.160479 2 S s
125 -14.802170 2 S s 7 -13.254334 1 Fe s
18 -12.857651 1 Fe px 24 -8.420947 1 Fe px
133 -5.785547 2 S px 142 4.122963 2 S px
124 3.573181 2 S s 5 2.794816 1 Fe s
Vector 63 Occ=0.000000D+00 E= 5.627975D-01
MO Center= -1.5D-01, 3.2D-12, 3.3D-12, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.765362 1 Fe s 132 -11.125114 2 S s
24 6.550774 1 Fe px 51 -2.478674 1 Fe dyy
53 -2.478674 1 Fe dzz 80 2.380831 1 Fe fxxx
125 -2.312769 2 S s 57 -2.178768 1 Fe dyy
59 -2.178768 1 Fe dzz 4 2.111752 1 Fe s
Vector 64 Occ=0.000000D+00 E= 5.816571D-01
MO Center= -7.4D-01, 2.2D-13, 7.1D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.423287 1 Fe fyyz 89 -0.807766 1 Fe fzzz
88 -0.117205 1 Fe fyzz 77 -0.108014 1 Fe fyyz
67 0.053778 1 Fe fyyz 86 0.039069 1 Fe fyyy
79 0.036004 1 Fe fzzz 112 -0.025885 1 Fe gxyyz
Vector 65 Occ=0.000000D+00 E= 5.816571D-01
MO Center= -7.4D-01, 2.2D-13, 7.1D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.423287 1 Fe fyzz 86 -0.807766 1 Fe fyyy
87 0.117205 1 Fe fyyz 78 -0.108014 1 Fe fyzz
68 0.053778 1 Fe fyzz 89 -0.039069 1 Fe fzzz
76 0.036004 1 Fe fyyy 113 -0.025885 1 Fe gxyzz
Vector 66 Occ=0.000000D+00 E= 6.224342D-01
MO Center= -6.0D-01, 1.1D-13, 6.0D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.010837 1 Fe fxyz 155 -0.605224 2 S dyz
52 0.201749 1 Fe dyz 74 -0.182330 1 Fe fxyz
149 -0.157267 2 S dyz 64 0.087025 1 Fe fxyz
40 -0.069886 1 Fe dyz 34 -0.053071 1 Fe dyz
58 -0.036565 1 Fe dyz 109 -0.029593 1 Fe gxxyz
Vector 67 Occ=0.000000D+00 E= 6.224343D-01
MO Center= -6.0D-01, 1.1D-13, 5.8D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.005419 1 Fe fxyy 85 -2.005419 1 Fe fxzz
154 -0.302612 2 S dyy 156 0.302612 2 S dzz
51 0.100869 1 Fe dyy 53 -0.100869 1 Fe dzz
73 -0.091165 1 Fe fxyy 75 0.091165 1 Fe fxzz
148 -0.078633 2 S dyy 150 0.078633 2 S dzz
Vector 68 Occ=0.000000D+00 E= 6.687025D-01
MO Center= -7.3D-01, -4.9D-13, -1.4D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.232199 1 Fe dyz 34 3.217661 1 Fe dyz
52 -2.104850 1 Fe dyz 109 -1.482698 1 Fe gxxyz
116 -1.484238 1 Fe gyyyz 118 -1.484238 1 Fe gyzzz
46 0.871046 1 Fe dyz 58 0.719748 1 Fe dyz
101 -0.387445 1 Fe gyyyz 103 -0.387445 1 Fe gyzzz
Vector 69 Occ=0.000000D+00 E= 6.687033D-01
MO Center= -7.3D-01, -4.1D-13, -1.3D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.116100 1 Fe dyy 41 -2.116100 1 Fe dzz
33 1.608830 1 Fe dyy 35 -1.608830 1 Fe dzz
51 -1.052426 1 Fe dyy 53 1.052426 1 Fe dzz
108 -0.741349 1 Fe gxxyy 110 0.741349 1 Fe gxxzz
115 -0.742119 1 Fe gyyyy 119 0.742119 1 Fe gzzzz
Vector 70 Occ=0.000000D+00 E= 6.966462D-01
MO Center= -1.0D+00, 6.0D-12, -9.8D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.047521 1 Fe dxy 31 3.096767 1 Fe dxy
49 -2.536838 1 Fe dxy 16 -1.894497 1 Fe py
19 1.471702 1 Fe py 111 -1.426049 1 Fe gxyyy
113 -1.426049 1 Fe gxyzz 106 -1.399382 1 Fe gxxxy
55 1.144925 1 Fe dxy 134 -1.098452 2 S py
Vector 71 Occ=0.000000D+00 E= 6.966462D-01
MO Center= -1.0D+00, 1.7D-12, 7.7D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.047521 1 Fe dxz 32 3.096767 1 Fe dxz
50 -2.536838 1 Fe dxz 17 -1.894497 1 Fe pz
20 1.471702 1 Fe pz 112 -1.426049 1 Fe gxyyz
114 -1.426049 1 Fe gxzzz 107 -1.399382 1 Fe gxxxz
56 1.144925 1 Fe dxz 135 -1.098452 2 S pz
Vector 72 Occ=0.000000D+00 E= 7.898908D-01
MO Center= -9.3D-01, -2.4D-12, -2.2D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.469535 1 Fe px 132 -8.696632 2 S s
7 7.420831 1 Fe s 18 -6.938075 1 Fe px
24 3.685844 1 Fe px 48 3.153733 1 Fe dxx
83 -2.467883 1 Fe fxyy 85 -2.467883 1 Fe fxzz
133 2.317533 2 S px 125 -1.638182 2 S s
Vector 73 Occ=0.000000D+00 E= 8.688858D-01
MO Center= -8.3D-02, 3.1D-13, 2.5D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.019021 1 Fe fxxy 82 2.023041 1 Fe fxxz
16 1.429650 1 Fe py 17 1.432496 1 Fe pz
37 1.270411 1 Fe dxy 38 1.272941 1 Fe dxz
152 1.135559 2 S dxy 153 1.137820 2 S dxz
31 0.991979 1 Fe dxy 32 0.993954 1 Fe dxz
Vector 74 Occ=0.000000D+00 E= 8.688858D-01
MO Center= -8.3D-02, 3.9D-13, -3.4D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.023041 1 Fe fxxy 82 -2.019021 1 Fe fxxz
16 1.432496 1 Fe py 17 -1.429650 1 Fe pz
37 1.272941 1 Fe dxy 38 -1.270411 1 Fe dxz
152 1.137820 2 S dxy 153 -1.135559 2 S dxz
31 0.993954 1 Fe dxy 32 -0.991979 1 Fe dxz
Vector 75 Occ=0.000000D+00 E= 9.116897D-01
MO Center= -7.7D-01, -1.7D-12, -1.0D-13, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.891201 1 Fe s 5 10.899128 1 Fe s
36 -9.210856 1 Fe dxx 39 -9.007899 1 Fe dyy
41 -9.007899 1 Fe dzz 48 -8.912692 1 Fe dxx
51 -8.217399 1 Fe dyy 53 -8.217399 1 Fe dzz
30 -7.805733 1 Fe dxx 33 -7.657719 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.196330D+00
MO Center= -2.8D-03, -7.6D-14, -8.1D-15, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.453595 1 Fe px 15 -6.253266 1 Fe px
125 -5.361853 2 S s 5 4.104240 1 Fe s
83 -4.001181 1 Fe fxyy 85 -4.001181 1 Fe fxzz
39 -3.404254 1 Fe dyy 41 -3.404254 1 Fe dzz
6 -2.718967 1 Fe s 33 -2.627071 1 Fe dyy
Vector 77 Occ=0.000000D+00 E= 1.255244D+00
MO Center= 6.9D-02, -1.3D-12, -1.2D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.330911 1 Fe px 15 -24.313790 1 Fe px
125 8.082080 2 S s 80 -4.853089 1 Fe fxxx
132 -4.775365 2 S s 83 -2.962404 1 Fe fxyy
85 -2.962404 1 Fe fxzz 7 2.721356 1 Fe s
5 -2.391197 1 Fe s 154 -2.346012 2 S dyy
Vector 78 Occ=0.000000D+00 E= 1.263687D+00
MO Center= -7.4D-01, 2.6D-12, 2.3D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.451419 1 Fe py 16 -24.926304 1 Fe py
81 -5.474159 1 Fe fxxy 86 -5.344240 1 Fe fyyy
88 -5.344241 1 Fe fyzz 13 2.407519 1 Fe py
22 -1.560443 1 Fe py 25 -1.473193 1 Fe py
76 -1.184503 1 Fe fyyy 78 -1.184504 1 Fe fyzz
Vector 79 Occ=0.000000D+00 E= 1.263687D+00
MO Center= -7.4D-01, 4.0D-14, 1.5D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.451419 1 Fe pz 17 -24.926304 1 Fe pz
82 -5.474159 1 Fe fxxz 87 -5.344241 1 Fe fyyz
89 -5.344240 1 Fe fzzz 14 2.407519 1 Fe pz
23 -1.560443 1 Fe pz 26 -1.473193 1 Fe pz
77 -1.184504 1 Fe fyyz 79 -1.184503 1 Fe fzzz
Vector 80 Occ=0.000000D+00 E= 1.436225D+00
MO Center= 7.2D-01, -1.1D-12, -1.0D-12, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -13.777724 2 S s 18 -13.626999 1 Fe px
7 13.216233 1 Fe s 125 12.548596 2 S s
24 6.623501 1 Fe px 80 5.827395 1 Fe fxxx
15 5.622517 1 Fe px 151 -5.069001 2 S dxx
83 3.531794 1 Fe fxyy 85 3.531794 1 Fe fxzz
Vector 81 Occ=0.000000D+00 E= 1.510226D+00
MO Center= 1.3D+00, 1.0D-13, 1.6D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.998317 2 S pz 138 -1.655288 2 S pz
144 -1.591425 2 S pz 20 1.274581 1 Fe pz
135 1.163489 2 S pz 82 -1.014366 1 Fe fxxz
140 0.913033 2 S py 137 -0.756303 2 S py
143 -0.727124 2 S py 38 -0.668110 1 Fe dxz
Vector 82 Occ=0.000000D+00 E= 1.510226D+00
MO Center= 1.3D+00, 2.7D-13, 1.1D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.998317 2 S py 137 -1.655288 2 S py
143 -1.591425 2 S py 19 1.274581 1 Fe py
134 1.163489 2 S py 81 -1.014366 1 Fe fxxy
141 -0.913033 2 S pz 138 0.756303 2 S pz
144 0.727124 2 S pz 37 -0.668110 1 Fe dxy
Vector 83 Occ=0.000000D+00 E= 1.858269D+00
MO Center= 9.7D-01, -9.1D-15, -1.3D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.698018 2 S px 80 3.153246 1 Fe fxxx
30 2.823406 1 Fe dxx 36 2.810163 1 Fe dxx
151 -2.793006 2 S dxx 5 2.464304 1 Fe s
39 -2.310119 1 Fe dyy 41 -2.310119 1 Fe dzz
6 -2.106132 1 Fe s 136 -1.981669 2 S px
Vector 84 Occ=0.000000D+00 E= 1.927298D+00
MO Center= 1.3D+00, -1.0D-13, -1.6D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.910589 2 S dyz 155 -1.246134 2 S dyz
109 -0.397783 1 Fe gxxyz 74 0.346466 1 Fe fxyz
84 0.338291 1 Fe fxyz 52 0.151856 1 Fe dyz
34 0.141414 1 Fe dyz 40 0.095234 1 Fe dyz
116 -0.061861 1 Fe gyyyz 118 -0.061861 1 Fe gyzzz
Vector 85 Occ=0.000000D+00 E= 1.927298D+00
MO Center= 1.3D+00, -1.1D-13, -1.7D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.955294 2 S dyy 150 -0.955294 2 S dzz
154 -0.623067 2 S dyy 156 0.623067 2 S dzz
108 -0.198892 1 Fe gxxyy 110 0.198892 1 Fe gxxzz
73 0.173233 1 Fe fxyy 75 -0.173233 1 Fe fxzz
83 0.169145 1 Fe fxyy 85 -0.169145 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.034931D+00
MO Center= 1.6D-01, -2.8D-13, 9.2D-14, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -10.032330 1 Fe dxx 5 9.625032 1 Fe s
30 -9.220347 1 Fe dxx 39 -7.951390 1 Fe dyy
41 -7.951390 1 Fe dzz 7 7.862279 1 Fe s
33 -7.457394 1 Fe dyy 35 -7.457394 1 Fe dzz
18 -6.462692 1 Fe px 48 -4.809878 1 Fe dxx
Vector 87 Occ=0.000000D+00 E= 2.091021D+00
MO Center= 1.2D+00, 5.7D-14, 8.7D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.606007 2 S dxz 153 -1.602118 2 S dxz
32 -1.173500 1 Fe dxz 146 1.074306 2 S dxy
152 -1.071704 2 S dxy 38 -1.045737 1 Fe dxz
31 -0.784989 1 Fe dxy 37 -0.699524 1 Fe dxy
112 0.695629 1 Fe gxyyz 114 0.695629 1 Fe gxzzz
Vector 88 Occ=0.000000D+00 E= 2.091021D+00
MO Center= 1.2D+00, 1.1D-13, -6.3D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.606007 2 S dxy 152 -1.602118 2 S dxy
31 -1.173500 1 Fe dxy 147 -1.074306 2 S dxz
153 1.071704 2 S dxz 37 -1.045737 1 Fe dxy
32 0.784989 1 Fe dxz 38 0.699524 1 Fe dxz
111 0.695629 1 Fe gxyyy 113 0.695629 1 Fe gxyzz
Vector 89 Occ=0.000000D+00 E= 2.199934D+00
MO Center= 4.6D-02, -1.3D-13, 1.1D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.914010 1 Fe s 18 11.407626 1 Fe px
5 10.270750 1 Fe s 15 -8.640935 1 Fe px
39 -7.967564 1 Fe dyy 41 -7.967564 1 Fe dzz
36 -7.319217 1 Fe dxx 33 -7.008964 1 Fe dyy
35 -7.008964 1 Fe dzz 30 -6.820547 1 Fe dxx
Vector 90 Occ=0.000000D+00 E= 2.233484D+00
MO Center= -7.9D-01, -5.2D-14, 7.7D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.069851 1 Fe dyz 40 3.753061 1 Fe dyz
116 -3.652933 1 Fe gyyyz 118 -3.652933 1 Fe gyzzz
109 -3.525181 1 Fe gxxyz 52 -1.146689 1 Fe dyz
46 0.815367 1 Fe dyz 94 -0.660475 1 Fe gxxyz
101 -0.643528 1 Fe gyyyz 103 -0.643528 1 Fe gyzzz
Vector 91 Occ=0.000000D+00 E= 2.233485D+00
MO Center= -7.9D-01, -4.9D-14, 7.6D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.534924 1 Fe dyy 35 -2.534924 1 Fe dzz
39 1.876531 1 Fe dyy 41 -1.876531 1 Fe dzz
115 -1.826466 1 Fe gyyyy 119 1.826466 1 Fe gzzzz
108 -1.762590 1 Fe gxxyy 110 1.762590 1 Fe gxxzz
51 -0.573345 1 Fe dyy 53 0.573345 1 Fe dzz
Vector 92 Occ=0.000000D+00 E= 2.285050D+00
MO Center= -7.6D-01, 5.8D-14, 1.2D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.084156 1 Fe dxy 37 3.835787 1 Fe dxy
106 -3.740821 1 Fe gxxxy 111 -3.500865 1 Fe gxyyy
113 -3.500865 1 Fe gxyzz 49 -1.404909 1 Fe dxy
32 -0.974273 1 Fe dxz 43 0.842025 1 Fe dxy
38 -0.735049 1 Fe dxz 107 0.716850 1 Fe gxxxz
Vector 93 Occ=0.000000D+00 E= 2.285050D+00
MO Center= -7.6D-01, -2.6D-13, 9.9D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.084156 1 Fe dxz 38 3.835787 1 Fe dxz
107 -3.740821 1 Fe gxxxz 112 -3.500865 1 Fe gxyyz
114 -3.500865 1 Fe gxzzz 50 -1.404909 1 Fe dxz
31 0.974273 1 Fe dxy 44 0.842025 1 Fe dxz
37 0.735049 1 Fe dxy 106 -0.716850 1 Fe gxxxy
Vector 94 Occ=0.000000D+00 E= 2.326807D+00
MO Center= -7.5D-01, -2.7D-14, -7.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.755556 1 Fe fyzz 88 -1.450858 1 Fe fyzz
76 -0.918518 1 Fe fyyy 86 0.483618 1 Fe fyyy
113 -0.157915 1 Fe gxyzz 68 0.151140 1 Fe fyzz
77 -0.131375 1 Fe fyyz 87 0.069171 1 Fe fyyz
111 0.052640 1 Fe gxyyy 66 -0.050380 1 Fe fyyy
Vector 95 Occ=0.000000D+00 E= 2.326807D+00
MO Center= -7.5D-01, -1.9D-14, -7.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.755556 1 Fe fyyz 87 -1.450858 1 Fe fyyz
79 -0.918518 1 Fe fzzz 89 0.483618 1 Fe fzzz
112 -0.157915 1 Fe gxyyz 67 0.151140 1 Fe fyyz
78 0.131375 1 Fe fyzz 88 -0.069171 1 Fe fyzz
114 0.052640 1 Fe gxzzz 69 -0.050380 1 Fe fzzz
Vector 96 Occ=0.000000D+00 E= 2.359617D+00
MO Center= -4.9D-01, -8.5D-13, 2.0D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.322997 1 Fe dyy 41 -4.322997 1 Fe dzz
5 4.097416 1 Fe s 33 -4.036975 1 Fe dyy
35 -4.036975 1 Fe dzz 132 3.645399 2 S s
18 3.618516 1 Fe px 30 3.202730 1 Fe dxx
105 -2.959527 1 Fe gxxxx 139 2.805169 2 S px
Vector 97 Occ=0.000000D+00 E= 2.372325D+00
MO Center= -6.7D-01, 5.4D-13, 5.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.250120 1 Fe fxyy 75 -2.250120 1 Fe fxzz
83 -1.252218 1 Fe fxyy 85 1.252218 1 Fe fxzz
33 -0.234840 1 Fe dyy 35 0.234840 1 Fe dzz
108 0.185625 1 Fe gxxyy 110 -0.185625 1 Fe gxxzz
115 0.172895 1 Fe gyyyy 119 -0.172895 1 Fe gzzzz
Vector 98 Occ=0.000000D+00 E= 2.372325D+00
MO Center= -6.7D-01, 5.4D-13, 5.2D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.500241 1 Fe fxyz 84 -2.504436 1 Fe fxyz
34 -0.469677 1 Fe dyz 109 0.371249 1 Fe gxxyz
116 0.345788 1 Fe gyyyz 118 0.345788 1 Fe gyzzz
40 -0.342645 1 Fe dyz 155 0.298417 2 S dyz
64 0.242761 1 Fe fxyz 149 -0.192502 2 S dyz
Vector 99 Occ=0.000000D+00 E= 2.427460D+00
MO Center= -6.3D-01, 6.0D-13, -4.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.428344 1 Fe fxxy 19 1.954359 1 Fe py
16 -1.911269 1 Fe py 81 -1.854513 1 Fe fxxy
72 -1.488619 1 Fe fxxz 20 -1.198057 1 Fe pz
17 1.171643 1 Fe pz 82 1.136850 1 Fe fxxz
106 0.777669 1 Fe gxxxy 76 -0.663579 1 Fe fyyy
Vector 100 Occ=0.000000D+00 E= 2.427460D+00
MO Center= -6.3D-01, 1.4D-13, 2.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.428344 1 Fe fxxz 20 1.954359 1 Fe pz
17 -1.911269 1 Fe pz 82 -1.854513 1 Fe fxxz
71 1.488619 1 Fe fxxy 19 1.198057 1 Fe py
16 -1.171643 1 Fe py 81 -1.136850 1 Fe fxxy
107 0.777669 1 Fe gxxxz 77 -0.663578 1 Fe fyyz
Vector 101 Occ=0.000000D+00 E= 2.494939D+00
MO Center= -7.1D-01, -3.8D-13, -1.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.655115 1 Fe px 18 -6.293831 1 Fe px
125 -2.387556 2 S s 73 1.796734 1 Fe fxyy
75 1.796734 1 Fe fxzz 83 -1.687387 1 Fe fxyy
85 -1.687387 1 Fe fxzz 30 -1.483954 1 Fe dxx
48 1.407462 1 Fe dxx 36 -1.395953 1 Fe dxx
Vector 102 Occ=0.000000D+00 E= 2.991072D+00
MO Center= -7.4D-01, -3.8D-14, -2.0D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.110174 1 Fe gyyyz 118 -3.110174 1 Fe gyzzz
101 -0.307465 1 Fe gyyyz 103 0.307465 1 Fe gyzzz
Vector 103 Occ=0.000000D+00 E= 2.991072D+00
MO Center= -7.4D-01, -3.7D-14, -2.0D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.663784 1 Fe gyyzz 115 -0.778282 1 Fe gyyyy
119 -0.778282 1 Fe gzzzz 102 -0.461395 1 Fe gyyzz
100 0.076767 1 Fe gyyyy 104 0.076767 1 Fe gzzzz
4 -0.045312 1 Fe s
Vector 104 Occ=0.000000D+00 E= 3.005663D+00
MO Center= -7.3D-01, 5.6D-14, -9.5D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.051447 1 Fe gxyzz 112 -2.634253 1 Fe gxyyz
111 -2.017155 1 Fe gxyyy 114 0.878087 1 Fe gxzzz
98 -0.606466 1 Fe gxyzz 97 0.264001 1 Fe gxyyz
96 0.202155 1 Fe gxyyy 99 -0.088000 1 Fe gxzzz
78 0.060007 1 Fe fyzz 77 -0.026122 1 Fe fyyz
Vector 105 Occ=0.000000D+00 E= 3.005663D+00
MO Center= -7.3D-01, 5.8D-14, -9.4D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.051447 1 Fe gxyyz 113 2.634253 1 Fe gxyzz
114 -2.017155 1 Fe gxzzz 111 -0.878087 1 Fe gxyyy
97 -0.606466 1 Fe gxyyz 98 -0.264001 1 Fe gxyzz
99 0.202155 1 Fe gxzzz 96 0.088000 1 Fe gxyyy
77 0.060007 1 Fe fyyz 78 0.026122 1 Fe fyzz
Vector 106 Occ=0.000000D+00 E= 3.019594D+00
MO Center= -7.1D-01, 4.1D-14, -8.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.125916 1 Fe gxxyz 116 -1.122570 1 Fe gyyyz
118 -1.122570 1 Fe gyzzz 94 -0.697227 1 Fe gxxyz
155 -0.213035 2 S dyz 84 0.140108 1 Fe fxyz
101 0.129103 1 Fe gyyyz 103 0.129103 1 Fe gyzzz
149 0.129080 2 S dyz 34 -0.076489 1 Fe dyz
Vector 107 Occ=0.000000D+00 E= 3.019594D+00
MO Center= -7.1D-01, 3.9D-14, -8.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.562959 1 Fe gxxyy 110 -3.562959 1 Fe gxxzz
115 -0.561285 1 Fe gyyyy 119 0.561285 1 Fe gzzzz
93 -0.348615 1 Fe gxxyy 95 0.348615 1 Fe gxxzz
154 -0.106518 2 S dyy 156 0.106518 2 S dzz
83 0.070053 1 Fe fxyy 85 -0.070053 1 Fe fxzz
Vector 108 Occ=0.000000D+00 E= 3.112476D+00
MO Center= -7.0D-01, 1.5D-13, -5.1D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 43.861067 1 Fe py 16 -36.297977 1 Fe py
86 -3.868416 1 Fe fyyy 88 -3.868417 1 Fe fyzz
81 -2.962599 1 Fe fxxy 71 -2.595386 1 Fe fxxy
13 2.570417 1 Fe py 106 2.364467 1 Fe gxxxy
111 -2.228840 1 Fe gxyyy 113 -2.228849 1 Fe gxyzz
Vector 109 Occ=0.000000D+00 E= 3.112476D+00
MO Center= -7.0D-01, 4.7D-15, -2.2D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 43.861067 1 Fe pz 17 -36.297977 1 Fe pz
87 -3.868417 1 Fe fyyz 89 -3.868416 1 Fe fzzz
82 -2.962599 1 Fe fxxz 72 -2.595386 1 Fe fxxz
14 2.570417 1 Fe pz 107 2.364467 1 Fe gxxxz
112 -2.228849 1 Fe gxyyz 114 -2.228840 1 Fe gxzzz
Vector 110 Occ=0.000000D+00 E= 3.156591D+00
MO Center= -7.4D-01, 7.8D-14, 2.8D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 56.820392 1 Fe py 16 -47.415910 1 Fe py
81 -5.414685 1 Fe fxxy 86 -4.661524 1 Fe fyyy
88 -4.661524 1 Fe fyzz 13 3.145367 1 Fe py
76 -2.777689 1 Fe fyyy 78 -2.777689 1 Fe fyzz
22 -2.707623 1 Fe py 71 -2.451469 1 Fe fxxy
Vector 111 Occ=0.000000D+00 E= 3.156591D+00
MO Center= -7.4D-01, 2.5D-14, -4.3D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 56.820392 1 Fe pz 17 -47.415910 1 Fe pz
82 -5.414685 1 Fe fxxz 87 -4.661524 1 Fe fyyz
89 -4.661524 1 Fe fzzz 14 3.145367 1 Fe pz
77 -2.777689 1 Fe fyyz 79 -2.777689 1 Fe fzzz
23 -2.707623 1 Fe pz 72 -2.451469 1 Fe fxxz
Vector 112 Occ=0.000000D+00 E= 3.247323D+00
MO Center= -6.7D-01, 9.2D-14, 1.1D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 70.141073 1 Fe px 15 -57.443526 1 Fe px
80 -6.981445 1 Fe fxxx 83 -6.375292 1 Fe fxyy
85 -6.375292 1 Fe fxzz 12 4.113593 1 Fe px
21 -3.513175 1 Fe px 70 -3.480488 1 Fe fxxx
7 -3.458215 1 Fe s 73 -3.370835 1 Fe fxyy
Vector 113 Occ=0.000000D+00 E= 3.486991D+00
MO Center= -3.0D-01, 4.3D-14, -3.9D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.653492 1 Fe px 15 -6.885210 1 Fe px
7 -4.347760 1 Fe s 132 4.141622 2 S s
108 4.062859 1 Fe gxxyy 110 4.062859 1 Fe gxxzz
80 -3.729877 1 Fe fxxx 125 -3.132825 2 S s
151 3.119938 2 S dxx 30 -2.853959 1 Fe dxx
Vector 114 Occ=0.000000D+00 E= 3.842219D+00
MO Center= 9.4D-01, 1.1D-14, -1.8D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.928375 1 Fe px 125 -10.160829 2 S s
124 -7.231924 2 S s 15 -7.169984 1 Fe px
132 6.441706 2 S s 7 -5.656029 1 Fe s
154 3.697917 2 S dyy 156 3.697917 2 S dzz
151 3.232484 2 S dxx 123 3.080685 2 S s
Vector 115 Occ=0.000000D+00 E= 4.924100D+00
MO Center= -7.7D-01, -7.2D-14, 9.3D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.335069 1 Fe s 36 8.362043 1 Fe dxx
39 7.874504 1 Fe dyy 41 7.874504 1 Fe dzz
30 7.619984 1 Fe dxx 33 7.151154 1 Fe dyy
35 7.151154 1 Fe dzz 48 5.323982 1 Fe dxx
51 5.151218 1 Fe dyy 53 5.151218 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.461213D+00
MO Center= -7.4D-01, 3.0D-14, 1.3D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.412108 1 Fe gyyyz 118 3.412108 1 Fe gyzzz
109 3.379725 1 Fe gxxyz 34 -2.721215 1 Fe dyz
40 -2.056770 1 Fe dyz 46 2.046477 1 Fe dyz
52 0.534708 1 Fe dyz 101 -0.273315 1 Fe gyyyz
103 -0.273315 1 Fe gyzzz 94 -0.223304 1 Fe gxxyz
Vector 117 Occ=0.000000D+00 E= 6.461215D+00
MO Center= -7.4D-01, 3.0D-14, 1.3D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.706053 1 Fe gyyyy 119 -1.706053 1 Fe gzzzz
108 1.689861 1 Fe gxxyy 110 -1.689861 1 Fe gxxzz
33 -1.360606 1 Fe dyy 35 1.360606 1 Fe dzz
39 -1.028385 1 Fe dyy 41 1.028385 1 Fe dzz
45 1.023237 1 Fe dyy 47 -1.023237 1 Fe dzz
Vector 118 Occ=0.000000D+00 E= 6.514938D+00
MO Center= -7.4D-01, 3.7D-14, 8.4D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.536439 1 Fe gxyyy 113 3.536440 1 Fe gxyzz
106 3.422523 1 Fe gxxxy 31 -2.872083 1 Fe dxy
37 -2.234761 1 Fe dxy 43 1.990144 1 Fe dxy
19 0.728515 1 Fe py 49 0.608132 1 Fe dxy
16 -0.568690 1 Fe py 91 -0.276504 1 Fe gxxxy
Vector 119 Occ=0.000000D+00 E= 6.514938D+00
MO Center= -7.4D-01, 2.0D-14, 1.8D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.536440 1 Fe gxyyz 114 3.536439 1 Fe gxzzz
107 3.422523 1 Fe gxxxz 32 -2.872083 1 Fe dxz
38 -2.234761 1 Fe dxz 44 1.990144 1 Fe dxz
20 0.728515 1 Fe pz 50 0.608132 1 Fe dxz
17 -0.568690 1 Fe pz 92 -0.276504 1 Fe gxxxz
Vector 120 Occ=0.000000D+00 E= 6.582915D+00
MO Center= -7.0D-01, -8.4D-17, 2.7D-14, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.594771 1 Fe px 105 -2.354673 1 Fe gxxxx
18 -2.325224 1 Fe px 30 2.256785 1 Fe dxx
117 2.173314 1 Fe gyyzz 36 1.892073 1 Fe dxx
108 -1.575605 1 Fe gxxyy 110 -1.575605 1 Fe gxxzz
132 1.445056 2 S s 7 -1.300980 1 Fe s
Vector 121 Occ=0.000000D+00 E= 7.030280D+00
MO Center= -7.4D-01, -1.1D-13, -1.4D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.538443 1 Fe py 13 9.701226 1 Fe py
71 -8.071381 1 Fe fxxy 76 -8.080990 1 Fe fyyy
78 -8.080989 1 Fe fyzz 22 6.897786 1 Fe py
81 -4.946826 1 Fe fxxy 86 -4.914536 1 Fe fyyy
88 -4.914537 1 Fe fyzz 16 1.324548 1 Fe py
Vector 122 Occ=0.000000D+00 E= 7.030280D+00
MO Center= -7.4D-01, -3.1D-14, -3.0D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.538443 1 Fe pz 14 9.701226 1 Fe pz
72 -8.071381 1 Fe fxxz 77 -8.080989 1 Fe fyyz
79 -8.080990 1 Fe fzzz 23 6.897786 1 Fe pz
82 -4.946826 1 Fe fxxz 87 -4.914537 1 Fe fyyz
89 -4.914536 1 Fe fzzz 17 1.324548 1 Fe pz
Vector 123 Occ=0.000000D+00 E= 7.146207D+00
MO Center= -7.8D-01, 8.0D-14, -5.2D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.344087 1 Fe px 12 10.223614 1 Fe px
70 -8.373617 1 Fe fxxx 73 -8.360608 1 Fe fxyy
75 -8.360608 1 Fe fxzz 21 6.768182 1 Fe px
80 -5.662823 1 Fe fxxx 83 -5.567308 1 Fe fxyy
85 -5.567308 1 Fe fxzz 7 -2.313323 1 Fe s
Vector 124 Occ=0.000000D+00 E= 8.557069D+00
MO Center= -7.4D-01, 3.9D-14, 1.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.518193 1 Fe fyyz 77 -1.303617 1 Fe fyyz
69 -0.839376 1 Fe fzzz 87 0.510593 1 Fe fyyz
68 -0.479713 1 Fe fyzz 79 0.434525 1 Fe fzzz
78 0.248338 1 Fe fyzz 89 -0.170193 1 Fe fzzz
66 0.159900 1 Fe fyyy 88 -0.097267 1 Fe fyzz
Vector 125 Occ=0.000000D+00 E= 8.557069D+00
MO Center= -7.4D-01, 3.9D-14, 1.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.518193 1 Fe fyzz 78 -1.303617 1 Fe fyzz
66 -0.839376 1 Fe fyyy 88 0.510593 1 Fe fyzz
67 0.479713 1 Fe fyyz 76 0.434525 1 Fe fyyy
77 -0.248338 1 Fe fyyz 86 -0.170193 1 Fe fyyy
69 -0.159900 1 Fe fzzz 87 0.097267 1 Fe fyyz
Vector 126 Occ=0.000000D+00 E= 8.605800D+00
MO Center= -7.4D-01, 2.7D-14, 5.9D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094104 1 Fe fxyy 65 -2.094104 1 Fe fxzz
73 -1.090646 1 Fe fxyy 75 1.090646 1 Fe fxzz
83 0.445028 1 Fe fxyy 85 -0.445028 1 Fe fxzz
154 -0.032425 2 S dyy 156 0.032425 2 S dzz
Vector 127 Occ=0.000000D+00 E= 8.605804D+00
MO Center= -7.4D-01, 2.6D-14, 5.9D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.188208 1 Fe fxyz 74 -2.181291 1 Fe fxyz
84 0.890057 1 Fe fxyz 155 -0.064850 2 S dyz
94 0.026662 1 Fe gxxyz
Vector 128 Occ=0.000000D+00 E= 8.640486D+00
MO Center= -7.3D-01, 2.1D-14, 4.1D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.579672 1 Fe fxxy 71 -1.422182 1 Fe fxxy
81 0.712803 1 Fe fxxy 66 -0.651149 1 Fe fyyy
68 -0.651065 1 Fe fyzz 62 -0.582020 1 Fe fxxz
76 0.331976 1 Fe fyyy 78 0.331933 1 Fe fyzz
72 0.320869 1 Fe fxxz 16 0.268964 1 Fe py
Vector 129 Occ=0.000000D+00 E= 8.640486D+00
MO Center= -7.3D-01, 1.3D-14, 7.4D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.579672 1 Fe fxxz 72 -1.422182 1 Fe fxxz
82 0.712803 1 Fe fxxz 67 -0.651065 1 Fe fyyz
69 -0.651149 1 Fe fzzz 61 0.582020 1 Fe fxxy
77 0.331933 1 Fe fyyz 79 0.331976 1 Fe fzzz
71 -0.320869 1 Fe fxxy 17 0.268964 1 Fe pz
Vector 130 Occ=0.000000D+00 E= 8.683998D+00
MO Center= -7.2D-01, -1.5D-14, 1.1D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.244500 1 Fe px 18 -1.835414 1 Fe px
63 -1.628597 1 Fe fxyy 65 -1.628597 1 Fe fxzz
60 1.079846 1 Fe fxxx 73 0.935406 1 Fe fxyy
75 0.935406 1 Fe fxzz 132 -0.768151 2 S s
70 -0.609970 1 Fe fxxx 7 0.603738 1 Fe s
Vector 131 Occ=0.000000D+00 E= 9.286881D+00
MO Center= -7.4D-01, -4.6D-14, -1.2D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.221021 1 Fe gyyzz 117 -2.385820 1 Fe gyyzz
100 -0.869693 1 Fe gyyyy 104 -0.869693 1 Fe gzzzz
115 0.398685 1 Fe gyyyy 119 0.398685 1 Fe gzzzz
4 0.039400 1 Fe s
Vector 132 Occ=0.000000D+00 E= 9.286882D+00
MO Center= -7.4D-01, -4.6D-14, -1.2D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.480204 1 Fe gyyyz 103 -3.480204 1 Fe gyzzz
116 -1.591595 1 Fe gyyyz 118 1.591595 1 Fe gyzzz
Vector 133 Occ=0.000000D+00 E= 9.320837D+00
MO Center= -7.4D-01, -2.1D-14, -6.3D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.380756 1 Fe gxyzz 113 -3.367546 1 Fe gxyzz
96 -2.460906 1 Fe gxyyy 111 1.122848 1 Fe gxyyy
97 0.081459 1 Fe gxyyz 112 -0.037166 1 Fe gxyyz
99 -0.027160 1 Fe gxzzz
Vector 134 Occ=0.000000D+00 E= 9.320837D+00
MO Center= -7.4D-01, -2.1D-14, -6.3D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.380756 1 Fe gxyyz 112 -3.367546 1 Fe gxyyz
99 -2.460906 1 Fe gxzzz 114 1.122848 1 Fe gxzzz
98 -0.081459 1 Fe gxyzz 113 0.037166 1 Fe gxyzz
96 0.027160 1 Fe gxyyy
Vector 135 Occ=0.000000D+00 E= 9.336096D+00
MO Center= -7.4D-01, -5.6D-15, -6.1D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.891402 1 Fe gxxyz 109 -3.640092 1 Fe gxxyz
101 -1.320916 1 Fe gyyyz 103 -1.320916 1 Fe gyzzz
116 0.580145 1 Fe gyyyz 118 0.580145 1 Fe gyzzz
155 0.063042 2 S dyz 84 -0.048684 1 Fe fxyz
74 0.034840 1 Fe fxyz 34 0.028443 1 Fe dyz
Vector 136 Occ=0.000000D+00 E= 9.336129D+00
MO Center= -7.4D-01, -6.3D-15, -6.2D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.945699 1 Fe gxxyy 95 -3.945699 1 Fe gxxzz
108 -1.820046 1 Fe gxxyy 110 1.820046 1 Fe gxxzz
100 -0.660460 1 Fe gyyyy 104 0.660460 1 Fe gzzzz
115 0.290070 1 Fe gyyyy 119 -0.290070 1 Fe gzzzz
154 0.031521 2 S dyy 156 -0.031521 2 S dzz
Vector 137 Occ=0.000000D+00 E= 9.392462D+00
MO Center= -7.4D-01, -2.2D-14, -8.0D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.687949 1 Fe gxxxy 96 -2.843515 1 Fe gxyyy
98 -2.845212 1 Fe gxyzz 106 -1.707635 1 Fe gxxxy
111 1.430960 1 Fe gxyyy 113 1.431733 1 Fe gxyzz
19 0.778939 1 Fe py 16 -0.684124 1 Fe py
81 -0.391964 1 Fe fxxy 152 -0.239010 2 S dxy
Vector 138 Occ=0.000000D+00 E= 9.392462D+00
MO Center= -7.4D-01, -1.5D-14, -7.4D-14, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.687949 1 Fe gxxxz 97 -2.845212 1 Fe gxyyz
99 -2.843515 1 Fe gxzzz 107 -1.707635 1 Fe gxxxz
112 1.431733 1 Fe gxyyz 114 1.430960 1 Fe gxzzz
20 0.778939 1 Fe pz 17 -0.684124 1 Fe pz
82 -0.391964 1 Fe fxxz 153 -0.239010 2 S dxz
Vector 139 Occ=0.000000D+00 E= 9.579263D+00
MO Center= -7.4D-01, -1.8D-14, -3.4D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.758876 1 Fe gxxyy 95 3.758876 1 Fe gxxzz
108 -2.389043 1 Fe gxxyy 110 -2.389043 1 Fe gxxzz
15 2.353583 1 Fe px 18 -2.013550 1 Fe px
80 1.134950 1 Fe fxxx 139 1.117780 2 S px
90 -1.112036 1 Fe gxxxx 36 1.056820 1 Fe dxx
Vector 140 Occ=0.000000D+00 E= 1.099591D+01
MO Center= -7.5D-01, -4.6D-14, -6.6D-16, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.962273 1 Fe s 3 8.037733 1 Fe s
48 7.021292 1 Fe dxx 51 6.913634 1 Fe dyy
53 6.913634 1 Fe dzz 102 -6.347911 1 Fe gyyzz
93 -6.197697 1 Fe gxxyy 95 -6.197697 1 Fe gxxzz
108 -5.801172 1 Fe gxxyy 110 -5.801172 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.215901D+01
MO Center= 1.3D+00, 1.2D-15, 2.1D-15, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.192738 2 S s 125 4.761613 2 S s
132 -3.299001 2 S s 122 -3.192470 2 S s
7 2.711775 1 Fe s 145 -2.501716 2 S dxx
148 -2.502463 2 S dyy 150 -2.502463 2 S dzz
151 -2.016430 2 S dxx 154 -2.002685 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.716860D+01
MO Center= 1.3D+00, -2.8D-15, -3.6D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.121676 2 S pz 128 -0.986853 2 S pz
130 0.798728 2 S py 138 -0.782758 2 S pz
127 -0.702723 2 S py 137 -0.557390 2 S py
141 0.508174 2 S pz 44 -0.476062 1 Fe dxz
32 0.438014 1 Fe dxz 97 -0.361573 1 Fe gxyyz
Vector 143 Occ=0.000000D+00 E= 1.716860D+01
MO Center= 1.3D+00, 3.1D-15, -1.9D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.121676 2 S py 127 -0.986853 2 S py
131 -0.798728 2 S pz 137 -0.782758 2 S py
128 0.702723 2 S pz 138 0.557390 2 S pz
140 0.508174 2 S py 43 -0.476062 1 Fe dxy
31 0.438014 1 Fe dxy 96 -0.361573 1 Fe gxyyy
Vector 144 Occ=0.000000D+00 E= 1.738884D+01
MO Center= 1.2D+00, 1.2D-16, -3.1D-16, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.423566 1 Fe dxx 42 -2.465170 1 Fe dxx
3 -2.000823 1 Fe s 5 -1.873399 1 Fe s
90 -1.709709 1 Fe gxxxx 15 -1.404462 1 Fe px
129 -1.358872 2 S px 7 -1.279641 1 Fe s
102 1.269329 1 Fe gyyzz 105 -1.243517 1 Fe gxxxx
Vector 145 Occ=0.000000D+00 E= 1.821001D+01
MO Center= -7.5D-01, 6.1D-14, 4.1D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.351032 1 Fe py 13 9.259152 1 Fe py
71 -4.395112 1 Fe fxxy 76 -4.398100 1 Fe fyyy
78 -4.398100 1 Fe fyzz 16 -4.233228 1 Fe py
61 -3.271902 1 Fe fxxy 66 -3.268079 1 Fe fyyy
68 -3.268080 1 Fe fyzz 22 2.507738 1 Fe py
Vector 146 Occ=0.000000D+00 E= 1.821001D+01
MO Center= -7.5D-01, 1.8D-14, 8.0D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.351032 1 Fe pz 14 9.259152 1 Fe pz
72 -4.395112 1 Fe fxxz 77 -4.398100 1 Fe fyyz
79 -4.398100 1 Fe fzzz 17 -4.233228 1 Fe pz
62 -3.271902 1 Fe fxxz 67 -3.268080 1 Fe fyyz
69 -3.268079 1 Fe fzzz 23 2.507738 1 Fe pz
Vector 147 Occ=0.000000D+00 E= 1.830461D+01
MO Center= -7.5D-01, 2.7D-14, 2.7D-14, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.072739 1 Fe px 12 9.502162 1 Fe px
70 -4.553750 1 Fe fxxx 73 -4.530525 1 Fe fxyy
75 -4.530525 1 Fe fxzz 15 -4.247557 1 Fe px
60 -3.258325 1 Fe fxxx 63 -3.261556 1 Fe fxyy
65 -3.261556 1 Fe fxzz 83 -2.731694 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.869272D+01
MO Center= -7.4D-01, -2.5D-14, -4.9D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.004421 1 Fe dyz 46 -14.870280 1 Fe dyz
94 -12.013921 1 Fe gxxyz 101 -12.008022 1 Fe gyyyz
103 -12.008022 1 Fe gyzzz 109 -9.590952 1 Fe gxxyz
116 -9.596551 1 Fe gyyyz 118 -9.596551 1 Fe gyzzz
40 -2.277351 1 Fe dyz 52 -0.665745 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.869272D+01
MO Center= -7.4D-01, -2.3D-14, -5.0D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.002211 1 Fe dyy 35 -9.002211 1 Fe dzz
45 -7.435140 1 Fe dyy 47 7.435140 1 Fe dzz
93 -6.006962 1 Fe gxxyy 95 6.006962 1 Fe gxxzz
100 -6.004011 1 Fe gyyyy 104 6.004011 1 Fe gzzzz
108 -4.795475 1 Fe gxxyy 110 4.795475 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.882335D+01
MO Center= -7.3D-01, 1.9D-14, 4.4D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.250838 1 Fe dxy 43 -14.857039 1 Fe dxy
91 -12.087181 1 Fe gxxxy 96 -12.012068 1 Fe gxyyy
98 -12.012067 1 Fe gxyzz 111 -9.790565 1 Fe gxyyy
113 -9.790566 1 Fe gxyzz 106 -9.666812 1 Fe gxxxy
37 -2.061329 1 Fe dxy 19 -1.138297 1 Fe py
Vector 151 Occ=0.000000D+00 E= 1.882335D+01
MO Center= -7.3D-01, 8.2D-15, -2.4D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.250838 1 Fe dxz 44 -14.857039 1 Fe dxz
92 -12.087181 1 Fe gxxxz 97 -12.012067 1 Fe gxyyz
99 -12.012068 1 Fe gxzzz 112 -9.790566 1 Fe gxyyz
114 -9.790565 1 Fe gxzzz 107 -9.666812 1 Fe gxxxz
38 -2.061329 1 Fe dxz 20 -1.138297 1 Fe pz
Vector 152 Occ=0.000000D+00 E= 1.903874D+01
MO Center= -7.6D-01, -7.1D-14, -3.9D-14, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.284662 1 Fe s 5 26.944796 1 Fe s
33 -26.850244 1 Fe dyy 35 -26.850244 1 Fe dzz
30 -23.649015 1 Fe dxx 6 17.873026 1 Fe s
7 12.542560 1 Fe s 45 11.940246 1 Fe dyy
47 11.940246 1 Fe dzz 4 -9.814998 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.937125D+01
MO Center= -5.7D-01, 1.1D-14, -6.9D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 16.120766 1 Fe dxx 42 -10.417893 1 Fe dxx
90 -7.505690 1 Fe gxxxx 3 -7.117806 1 Fe s
105 -6.661054 1 Fe gxxxx 18 -5.433483 1 Fe px
102 5.317862 1 Fe gyyzz 108 -4.900862 1 Fe gxxyy
110 -4.900862 1 Fe gxxzz 93 -4.677787 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.122740D+01
MO Center= -7.4D-01, -9.9D-16, 7.6D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.188969 1 Fe s 30 -44.343351 1 Fe dxx
33 -44.050718 1 Fe dyy 35 -44.050718 1 Fe dzz
5 36.214905 1 Fe s 2 29.186064 1 Fe s
4 -24.392429 1 Fe s 6 20.311120 1 Fe s
7 16.297133 1 Fe s 51 12.102214 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946168D+02
MO Center= 1.3D+00, -1.2D-16, 1.1D-16, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950271 2 S s 122 -1.741388 2 S s
120 -1.553792 2 S s 124 1.182434 2 S s
125 1.108581 2 S s 123 0.841204 2 S s
132 -0.785635 2 S s 7 0.695038 1 Fe s
145 -0.603644 2 S dxx 148 -0.603556 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566797D+02
MO Center= -7.4D-01, 4.9D-18, 9.6D-18, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987079 1 Fe s 2 -0.166781 1 Fe s
3 0.030587 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926200D+01
MO Center= 1.3D+00, 3.1D-16, 3.4D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654062 2 S s 120 0.411127 2 S s
Vector 3 Occ=1.000000D+00 E=-3.039000D+01
MO Center= -7.4D-01, 4.6D-15, 9.0D-15, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.978533 1 Fe s 1 0.178934 1 Fe s
5 0.054776 1 Fe s 4 -0.050676 1 Fe s
3 0.025440 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.622545D+01
MO Center= -7.4D-01, -9.9D-15, 6.3D-16, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.951710 1 Fe py 11 -0.305786 1 Fe pz
16 -0.025961 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.622545D+01
MO Center= -7.4D-01, -5.9D-15, -1.4D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.951710 1 Fe pz 10 0.305786 1 Fe py
17 -0.025961 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.621858D+01
MO Center= -7.4D-01, -2.5D-15, -2.0D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.999594 1 Fe px 15 -0.026298 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.242816D+00
MO Center= 1.3D+00, 1.3D-14, 4.7D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588099 2 S s 122 0.523652 2 S s
121 -0.321369 2 S s 120 -0.119623 2 S s
124 0.029522 2 S s 125 0.026601 2 S s
Vector 8 Occ=1.000000D+00 E=-6.176350D+00
MO Center= 1.3D+00, -1.4D-15, 2.0D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.709055 2 S px 126 0.377265 2 S px
136 0.057773 2 S px
Vector 9 Occ=1.000000D+00 E=-6.172538D+00
MO Center= 1.3D+00, -8.0D-14, -5.2D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.598338 2 S py 131 0.381569 2 S pz
127 0.317719 2 S py 128 0.202614 2 S pz
137 0.047782 2 S py 138 0.030472 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.172538D+00
MO Center= 1.3D+00, -4.9D-15, 9.8D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.598338 2 S pz 130 -0.381569 2 S py
128 0.317719 2 S pz 127 -0.202614 2 S py
138 0.047782 2 S pz 137 -0.030472 2 S py
Vector 11 Occ=1.000000D+00 E=-3.710422D+00
MO Center= -7.4D-01, 2.3D-14, 1.5D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.829783 1 Fe s 4 -0.236656 1 Fe s
6 -0.085560 1 Fe s 33 0.073258 1 Fe dyy
35 0.073258 1 Fe dzz 30 0.065719 1 Fe dxx
5 0.055056 1 Fe s 2 -0.049314 1 Fe s
48 0.038415 1 Fe dxx 51 0.036870 1 Fe dyy
Vector 12 Occ=1.000000D+00 E=-2.460204D+00
MO Center= -7.3D-01, 1.8D-13, 2.3D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.010785 1 Fe px 18 0.269805 1 Fe px
15 -0.235596 1 Fe px
Vector 13 Occ=1.000000D+00 E=-2.458741D+00
MO Center= -7.4D-01, -1.8D-13, -3.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.896862 1 Fe pz 13 0.464772 1 Fe py
20 0.180731 1 Fe pz 17 -0.164649 1 Fe pz
19 0.093658 1 Fe py 16 -0.085325 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.458741D+00
MO Center= -7.4D-01, -7.7D-14, -1.3D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.896862 1 Fe py 14 -0.464772 1 Fe pz
19 0.180731 1 Fe py 16 -0.164649 1 Fe py
20 -0.093658 1 Fe pz 17 0.085325 1 Fe pz
Vector 15 Occ=1.000000D+00 E=-8.893246D-01
MO Center= 1.1D+00, -4.9D-13, -1.7D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.672613 2 S s 123 -0.349210 2 S s
125 0.261255 2 S s 18 0.216876 1 Fe px
122 -0.217553 2 S s 15 -0.144904 1 Fe px
30 0.142565 1 Fe dxx 121 0.100578 2 S s
151 0.076446 2 S dxx 3 -0.075751 1 Fe s
Vector 16 Occ=1.000000D+00 E=-5.473749D-01
MO Center= 1.0D+00, 1.2D-13, -6.9D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.465836 2 S px 18 -0.392532 1 Fe px
30 -0.394023 1 Fe dxx 136 0.258044 2 S px
15 0.253214 1 Fe px 125 0.236684 2 S s
124 0.185058 2 S s 129 -0.177567 2 S px
142 0.145647 2 S px 33 0.128026 1 Fe dyy
Vector 17 Occ=1.000000D+00 E=-5.175333D-01
MO Center= -4.7D-02, 5.3D-13, 7.9D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.076635 1 Fe dxz 31 0.804894 1 Fe dxy
141 0.252878 2 S pz 140 0.189052 2 S py
138 0.123873 2 S pz 50 0.116988 1 Fe dxz
38 0.112064 1 Fe dxz 137 0.092607 2 S py
144 0.090889 2 S pz 131 -0.088280 2 S pz
Vector 18 Occ=1.000000D+00 E=-5.175333D-01
MO Center= -4.7D-02, -2.0D-13, 7.3D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.076635 1 Fe dxy 32 -0.804894 1 Fe dxz
140 0.252878 2 S py 141 -0.189052 2 S pz
137 0.123873 2 S py 49 0.116988 1 Fe dxy
37 0.112064 1 Fe dxy 138 -0.092607 2 S pz
143 0.090889 2 S py 130 -0.088280 2 S py
Vector 19 Occ=0.000000D+00 E=-3.554522D-01
MO Center= 4.3D-01, -2.7D-12, -2.5D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.795322 1 Fe dxy 32 0.658988 1 Fe dxz
140 -0.356933 2 S py 141 -0.295748 2 S pz
143 -0.236229 2 S py 144 -0.195734 2 S pz
137 -0.167001 2 S py 138 -0.138374 2 S pz
130 0.116919 2 S py 16 -0.110712 1 Fe py
Vector 20 Occ=0.000000D+00 E=-3.554522D-01
MO Center= 4.3D-01, 3.6D-13, -1.3D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.795322 1 Fe dxz 31 -0.658988 1 Fe dxy
141 -0.356933 2 S pz 140 0.295748 2 S py
144 -0.236229 2 S pz 143 0.195734 2 S py
138 -0.167001 2 S pz 137 0.138374 2 S py
131 0.116919 2 S pz 17 -0.110712 1 Fe pz
Vector 21 Occ=0.000000D+00 E=-3.331480D-01
MO Center= -7.3D-01, 1.1D-13, 7.0D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.838928 1 Fe dyy 35 -0.838928 1 Fe dzz
51 0.115674 1 Fe dyy 53 -0.115674 1 Fe dzz
39 0.067448 1 Fe dyy 41 -0.067448 1 Fe dzz
45 0.031908 1 Fe dyy 47 -0.031908 1 Fe dzz
Vector 22 Occ=0.000000D+00 E=-3.331326D-01
MO Center= -7.3D-01, 2.3D-13, 6.9D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.677821 1 Fe dyz 52 0.231387 1 Fe dyz
40 0.134892 1 Fe dyz 46 0.063817 1 Fe dyz
109 0.032734 1 Fe gxxyz 155 0.032604 2 S dyz
Vector 23 Occ=0.000000D+00 E=-3.296314D-01
MO Center= -7.7D-01, 1.7D-12, 4.2D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.654859 1 Fe dxx 18 0.390920 1 Fe px
33 -0.336785 1 Fe dyy 35 -0.336785 1 Fe dzz
15 -0.310277 1 Fe px 4 -0.245191 1 Fe s
5 -0.230900 1 Fe s 6 0.163908 1 Fe s
3 0.119713 1 Fe s 132 -0.116718 2 S s
Vector 24 Occ=0.000000D+00 E=-2.821024D-01
MO Center= -1.2D+00, -7.6D-13, -1.2D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.529054 1 Fe dxx 7 0.484177 1 Fe s
15 -0.453172 1 Fe px 132 -0.366065 2 S s
139 0.256291 2 S px 33 -0.238868 1 Fe dyy
35 -0.238868 1 Fe dzz 142 0.234814 2 S px
4 0.219200 1 Fe s 48 0.166921 1 Fe dxx
Vector 25 Occ=0.000000D+00 E=-1.739787D-01
MO Center= -7.8D-01, -2.8D-12, -1.8D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.032889 1 Fe py 25 0.481527 1 Fe py
17 -0.472318 1 Fe pz 19 -0.415813 1 Fe py
143 -0.233859 2 S py 26 -0.220192 1 Fe pz
140 -0.219051 2 S py 20 0.190142 1 Fe pz
31 0.107041 1 Fe dxy 144 0.106939 2 S pz
Vector 26 Occ=0.000000D+00 E=-1.739787D-01
MO Center= -7.8D-01, -3.9D-12, -8.1D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.032889 1 Fe pz 26 0.481527 1 Fe pz
16 0.472318 1 Fe py 20 -0.415813 1 Fe pz
144 -0.233859 2 S pz 25 0.220192 1 Fe py
141 -0.219051 2 S pz 19 -0.190142 1 Fe py
32 0.107041 1 Fe dxz 143 -0.106939 2 S py
Vector 27 Occ=0.000000D+00 E=-1.139567D-01
MO Center= 8.6D-01, -5.8D-11, -5.8D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.686212 1 Fe px 7 0.659721 1 Fe s
8 0.582724 1 Fe s 125 -0.389532 2 S s
15 0.327078 1 Fe px 27 0.307007 1 Fe px
132 -0.300662 2 S s 124 -0.245537 2 S s
30 0.222849 1 Fe dxx 18 -0.169965 1 Fe px
Vector 28 Occ=0.000000D+00 E=-9.274570D-02
MO Center= -3.0D+00, -3.4D-11, -3.3D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.224168 1 Fe s 7 -0.941895 1 Fe s
132 0.864669 2 S s 24 -0.522155 1 Fe px
27 -0.430780 1 Fe px 4 -0.360247 1 Fe s
133 -0.337057 2 S px 5 -0.324958 1 Fe s
6 0.208498 1 Fe s 142 -0.209292 2 S px
Vector 29 Occ=0.000000D+00 E=-7.183544D-02
MO Center= 5.1D-02, -2.2D-11, -6.8D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.006521 1 Fe py 16 -0.687267 1 Fe py
25 -0.370312 1 Fe py 134 0.352159 2 S py
19 0.334014 1 Fe py 29 0.199248 1 Fe pz
17 -0.136049 1 Fe pz 152 0.109884 2 S dxy
26 -0.073306 1 Fe pz 49 -0.072720 1 Fe dxy
Vector 30 Occ=0.000000D+00 E=-7.183544D-02
MO Center= 5.1D-02, -8.2D-11, -6.5D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.006521 1 Fe pz 17 -0.687267 1 Fe pz
26 -0.370312 1 Fe pz 135 0.352159 2 S pz
20 0.334014 1 Fe pz 28 -0.199248 1 Fe py
16 0.136049 1 Fe py 153 0.109884 2 S dxz
25 0.073306 1 Fe py 50 -0.072720 1 Fe dxz
Vector 31 Occ=0.000000D+00 E=-6.278754D-02
MO Center= -6.9D-01, 8.1D-11, 9.8D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.775051 1 Fe dyy 59 -0.775051 1 Fe dzz
33 -0.152791 1 Fe dyy 35 0.152791 1 Fe dzz
51 0.118985 1 Fe dyy 53 -0.118985 1 Fe dzz
154 0.064548 2 S dyy 156 -0.064548 2 S dzz
Vector 32 Occ=0.000000D+00 E=-6.278045D-02
MO Center= -6.9D-01, 7.1D-11, 8.0D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.550030 1 Fe dyz 34 -0.305645 1 Fe dyz
52 0.238075 1 Fe dyz 155 0.129102 2 S dyz
84 0.040151 1 Fe fxyz 149 0.031055 2 S dyz
40 0.029935 1 Fe dyz
Vector 33 Occ=0.000000D+00 E=-5.569645D-02
MO Center= 1.1D+00, -8.4D-11, -8.0D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.911031 1 Fe s 132 -6.829455 2 S s
24 2.958962 1 Fe px 133 2.062126 2 S px
57 -1.381548 1 Fe dyy 59 -1.381548 1 Fe dzz
8 0.952645 1 Fe s 54 0.902083 1 Fe dxx
4 0.569317 1 Fe s 27 0.471319 1 Fe px
Vector 34 Occ=0.000000D+00 E=-4.764187D-02
MO Center= -1.5D+00, 2.6D-11, 1.2D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.871884 1 Fe dxy 56 0.833875 1 Fe dxz
25 0.516480 1 Fe py 143 -0.357422 2 S py
28 -0.272542 1 Fe py 16 0.233038 1 Fe py
26 0.230078 1 Fe pz 49 0.186688 1 Fe dxy
140 -0.165483 2 S py 134 -0.158459 2 S py
Vector 35 Occ=0.000000D+00 E=-4.764187D-02
MO Center= -1.5D+00, -3.8D-12, 8.1D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.871884 1 Fe dxz 55 -0.833875 1 Fe dxy
26 0.516480 1 Fe pz 144 -0.357422 2 S pz
29 -0.272542 1 Fe pz 17 0.233038 1 Fe pz
25 -0.230078 1 Fe py 50 0.186688 1 Fe dxz
141 -0.165483 2 S pz 135 -0.158459 2 S pz
Vector 36 Occ=0.000000D+00 E=-3.362167D-02
MO Center= -1.5D+00, 1.0D-11, -2.2D-13, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.105641 1 Fe s 54 -2.635698 1 Fe dxx
57 -1.440363 1 Fe dyy 59 -1.440363 1 Fe dzz
15 0.919576 1 Fe px 133 0.889873 2 S px
7 0.730631 1 Fe s 27 -0.561994 1 Fe px
48 -0.541572 1 Fe dxx 18 -0.491224 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.181292D-02
MO Center= 5.1D-02, 6.1D-11, 5.2D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.098805 1 Fe s 132 -7.629544 2 S s
24 4.891282 1 Fe px 133 3.171174 2 S px
8 -1.733437 1 Fe s 27 -1.533768 1 Fe px
4 0.796376 1 Fe s 54 0.785108 1 Fe dxx
57 -0.545128 1 Fe dyy 59 -0.545128 1 Fe dzz
Vector 38 Occ=0.000000D+00 E=-8.518362D-03
MO Center= 7.2D-01, -1.0D-10, -3.5D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.129505 2 S py 55 -2.259002 1 Fe dxy
28 -1.086763 1 Fe py 135 1.075446 2 S pz
25 -0.854394 1 Fe py 56 -0.776300 1 Fe dxz
143 -0.617554 2 S py 29 -0.373463 1 Fe pz
16 -0.308173 1 Fe py 26 -0.293610 1 Fe pz
Vector 39 Occ=0.000000D+00 E=-8.518362D-03
MO Center= 7.2D-01, 5.2D-12, -1.6D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 3.129505 2 S pz 56 -2.259002 1 Fe dxz
29 -1.086763 1 Fe pz 134 -1.075446 2 S py
26 -0.854394 1 Fe pz 55 0.776300 1 Fe dxy
144 -0.617554 2 S pz 28 0.373463 1 Fe py
17 -0.308173 1 Fe pz 25 0.293610 1 Fe py
Vector 40 Occ=0.000000D+00 E=-1.059454D-03
MO Center= -3.8D-01, 8.3D-11, 5.3D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.937676 1 Fe s 133 -2.198989 2 S px
24 1.937845 1 Fe px 57 -1.532255 1 Fe dyy
59 -1.532255 1 Fe dzz 125 -1.206026 2 S s
15 -0.727818 1 Fe px 142 0.496032 2 S px
132 -0.488704 2 S s 51 -0.483417 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 3.848158D-02
MO Center= -3.8D-01, -1.4D-11, 1.9D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.792637 2 S s 7 -23.461695 1 Fe s
24 -11.614632 1 Fe px 133 -4.122327 2 S px
15 -3.854872 1 Fe px 54 -3.009678 1 Fe dxx
57 2.458730 1 Fe dyy 59 2.458730 1 Fe dzz
4 -2.312825 1 Fe s 18 2.211311 1 Fe px
Vector 42 Occ=0.000000D+00 E= 3.858164D-02
MO Center= -8.5D-02, 1.9D-11, 3.5D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.884374 1 Fe py 25 -3.509954 1 Fe py
134 2.120972 2 S py 19 -1.466478 1 Fe py
55 -1.426785 1 Fe dxy 28 0.843008 1 Fe py
17 0.610952 1 Fe pz 13 0.602855 1 Fe py
26 -0.552062 1 Fe pz 86 -0.515304 1 Fe fyyy
Vector 43 Occ=0.000000D+00 E= 3.858164D-02
MO Center= -8.5D-02, 2.4D-11, -1.5D-10, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.884374 1 Fe pz 26 -3.509954 1 Fe pz
135 2.120972 2 S pz 20 -1.466478 1 Fe pz
56 -1.426785 1 Fe dxz 29 0.843008 1 Fe pz
16 -0.610952 1 Fe py 14 0.602855 1 Fe pz
25 0.552062 1 Fe py 87 -0.515308 1 Fe fyyz
Vector 44 Occ=0.000000D+00 E= 8.375639D-02
MO Center= 2.7D-01, -2.1D-13, 9.8D-13, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.200267 1 Fe s 132 -12.698332 2 S s
24 6.025388 1 Fe px 133 5.331363 2 S px
57 -4.696550 1 Fe dyy 59 -4.696550 1 Fe dzz
8 3.627902 1 Fe s 54 -3.495390 1 Fe dxx
5 -2.734548 1 Fe s 48 -2.402850 1 Fe dxx
Vector 45 Occ=0.000000D+00 E= 9.900644D-02
MO Center= -5.1D-01, 2.7D-13, 4.2D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.185576 1 Fe dyz 58 -1.534080 1 Fe dyz
34 -0.938565 1 Fe dyz 40 -0.363301 1 Fe dyz
155 0.362625 2 S dyz 109 0.193179 1 Fe gxxyz
84 0.177800 1 Fe fxyz 116 0.172652 1 Fe gyyyz
118 0.172652 1 Fe gyzzz 149 0.090997 2 S dyz
Vector 46 Occ=0.000000D+00 E= 9.900848D-02
MO Center= -5.1D-01, 7.5D-13, 1.5D-12, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.092779 1 Fe dyy 53 -1.092779 1 Fe dzz
57 -0.767000 1 Fe dyy 59 0.767000 1 Fe dzz
33 -0.469275 1 Fe dyy 35 0.469275 1 Fe dzz
39 -0.181636 1 Fe dyy 41 0.181636 1 Fe dzz
154 0.181331 2 S dyy 156 -0.181331 2 S dzz
Vector 47 Occ=0.000000D+00 E= 1.059227D-01
MO Center= -3.5D-01, -6.2D-11, -7.0D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.715290 2 S s 7 -20.832592 1 Fe s
24 -14.035817 1 Fe px 133 -7.552763 2 S px
15 5.977452 1 Fe px 54 -4.019690 1 Fe dxx
8 3.408248 1 Fe s 18 -3.021611 1 Fe px
125 -3.021250 2 S s 4 -2.017106 1 Fe s
Vector 48 Occ=0.000000D+00 E= 1.075090D-01
MO Center= -9.4D-01, 2.1D-11, 4.8D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.470173 1 Fe dxz 50 2.325346 1 Fe dxz
135 2.228512 2 S pz 144 -1.122681 2 S pz
55 -1.068190 1 Fe dxy 49 1.005561 1 Fe dxy
134 0.963687 2 S py 32 -0.817369 1 Fe dxz
26 -0.781355 1 Fe pz 17 0.631345 1 Fe pz
Vector 49 Occ=0.000000D+00 E= 1.075090D-01
MO Center= -9.4D-01, 9.7D-12, -4.2D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.470173 1 Fe dxy 49 2.325346 1 Fe dxy
134 2.228512 2 S py 143 -1.122681 2 S py
56 1.068190 1 Fe dxz 50 -1.005561 1 Fe dxz
135 -0.963687 2 S pz 31 -0.817369 1 Fe dxy
25 -0.781355 1 Fe py 16 0.631345 1 Fe py
Vector 50 Occ=0.000000D+00 E= 1.713647D-01
MO Center= 2.0D-01, 9.8D-12, 7.1D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 24.184241 1 Fe s 132 -21.654353 2 S s
24 11.217539 1 Fe px 15 7.823583 1 Fe px
18 -5.505847 1 Fe px 125 -4.970665 2 S s
142 4.943283 2 S px 57 -3.445399 1 Fe dyy
59 -3.445399 1 Fe dzz 133 2.638783 2 S px
Vector 51 Occ=0.000000D+00 E= 2.067948D-01
MO Center= 1.4D+00, 3.4D-11, 4.2D-12, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -3.000835 2 S py 134 2.870916 2 S py
140 0.892445 2 S py 28 -0.550118 1 Fe py
55 -0.507768 1 Fe dxy 152 -0.411167 2 S dxy
81 0.352870 1 Fe fxxy 19 -0.300007 1 Fe py
144 -0.271619 2 S pz 135 0.259859 2 S pz
Vector 52 Occ=0.000000D+00 E= 2.067948D-01
MO Center= 1.4D+00, -1.1D-12, 2.6D-11, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -3.000835 2 S pz 135 2.870916 2 S pz
141 0.892445 2 S pz 29 -0.550118 1 Fe pz
56 -0.507768 1 Fe dxz 153 -0.411167 2 S dxz
82 0.352870 1 Fe fxxz 20 -0.300007 1 Fe pz
143 0.271619 2 S py 134 -0.259859 2 S py
Vector 53 Occ=0.000000D+00 E= 2.437368D-01
MO Center= 7.2D-02, 6.3D-13, 5.0D-13, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.206213 2 S s 15 -10.988999 1 Fe px
7 -9.645416 1 Fe s 18 6.625225 1 Fe px
24 -5.203730 1 Fe px 133 -4.292961 2 S px
48 -3.581160 1 Fe dxx 4 -1.731891 1 Fe s
8 1.338222 1 Fe s 12 -1.327174 1 Fe px
Vector 54 Occ=0.000000D+00 E= 2.458362D-01
MO Center= 8.0D-01, -6.2D-14, -3.8D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.420348 2 S dyz 52 -0.938142 1 Fe dyz
84 0.786506 1 Fe fxyz 34 0.310629 1 Fe dyz
58 0.308125 1 Fe dyz 149 0.302104 2 S dyz
40 0.164367 1 Fe dyz 116 -0.081356 1 Fe gyyyz
118 -0.081356 1 Fe gyzzz 74 -0.057046 1 Fe fxyz
Vector 55 Occ=0.000000D+00 E= 2.458386D-01
MO Center= 8.0D-01, 2.5D-13, -6.1D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.710171 2 S dyy 156 -0.710171 2 S dzz
51 -0.469092 1 Fe dyy 53 0.469092 1 Fe dzz
83 0.393242 1 Fe fxyy 85 -0.393242 1 Fe fxzz
33 0.155320 1 Fe dyy 35 -0.155320 1 Fe dzz
57 0.154073 1 Fe dyy 59 -0.154073 1 Fe dzz
Vector 56 Occ=0.000000D+00 E= 3.129067D-01
MO Center= 9.5D-01, 5.4D-12, 5.0D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.032604 2 S s 7 -5.314281 1 Fe s
24 -5.135414 1 Fe px 15 -4.603675 1 Fe px
142 -3.492652 2 S px 54 -2.822550 1 Fe dxx
125 -2.722863 2 S s 18 2.128255 1 Fe px
51 -1.550732 1 Fe dyy 53 -1.550732 1 Fe dzz
Vector 57 Occ=0.000000D+00 E= 3.553001D-01
MO Center= 7.7D-01, 9.7D-13, -1.0D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.500266 1 Fe py 143 -2.481064 2 S py
134 2.403714 2 S py 19 -2.286857 1 Fe py
49 1.971630 1 Fe dxy 55 -1.398617 1 Fe dxy
25 -1.366696 1 Fe py 152 1.241758 2 S dxy
81 -1.186805 1 Fe fxxy 13 0.682153 1 Fe py
Vector 58 Occ=0.000000D+00 E= 3.553001D-01
MO Center= 7.7D-01, -1.7D-13, -3.6D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.500266 1 Fe pz 144 -2.481064 2 S pz
135 2.403714 2 S pz 20 -2.286857 1 Fe pz
50 1.971630 1 Fe dxz 56 -1.398617 1 Fe dxz
26 -1.366696 1 Fe pz 153 1.241758 2 S dxz
82 -1.186805 1 Fe fxxz 14 0.682153 1 Fe pz
Vector 59 Occ=0.000000D+00 E= 3.816548D-01
MO Center= -9.7D-01, -5.1D-12, -5.2D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.496880 1 Fe s 48 -6.828815 1 Fe dxx
51 -6.231937 1 Fe dyy 53 -6.231937 1 Fe dzz
57 -5.231908 1 Fe dyy 59 -5.231908 1 Fe dzz
54 -5.097367 1 Fe dxx 125 3.710679 2 S s
8 3.626462 1 Fe s 132 -3.074679 2 S s
Vector 60 Occ=0.000000D+00 E= 4.149164D-01
MO Center= -7.2D-01, 4.2D-13, 1.3D-11, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.347957 1 Fe pz 87 -2.557998 1 Fe fyyz
89 -2.558080 1 Fe fzzz 82 -2.538051 1 Fe fxxz
26 -2.251015 1 Fe pz 20 -2.210848 1 Fe pz
14 1.774573 1 Fe pz 135 0.636953 2 S pz
72 -0.631040 1 Fe fxxz 77 -0.627889 1 Fe fyyz
Vector 61 Occ=0.000000D+00 E= 4.149164D-01
MO Center= -7.2D-01, 1.1D-11, 2.9D-13, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.347957 1 Fe py 86 -2.558080 1 Fe fyyy
88 -2.557998 1 Fe fyzz 81 -2.538051 1 Fe fxxy
25 -2.251015 1 Fe py 19 -2.210848 1 Fe py
13 1.774573 1 Fe py 134 0.636953 2 S py
71 -0.631040 1 Fe fxxy 76 -0.627879 1 Fe fyyy
Vector 62 Occ=0.000000D+00 E= 4.922906D-01
MO Center= 8.8D-01, -1.7D-12, -1.5D-12, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.312537 1 Fe px 132 17.209831 2 S s
125 -14.658882 2 S s 7 -13.494727 1 Fe s
18 -12.583273 1 Fe px 24 -8.512072 1 Fe px
133 -5.757887 2 S px 142 4.033893 2 S px
124 3.544911 2 S s 5 2.755177 1 Fe s
Vector 63 Occ=0.000000D+00 E= 5.987452D-01
MO Center= 3.1D-02, 4.9D-13, 1.4D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.394533 1 Fe s 132 -9.358653 2 S s
24 5.695861 1 Fe px 125 -2.765380 2 S s
51 -2.517093 1 Fe dyy 53 -2.517093 1 Fe dzz
80 2.429235 1 Fe fxxx 4 2.118805 1 Fe s
57 -2.122512 1 Fe dyy 59 -2.122512 1 Fe dzz
Vector 64 Occ=0.000000D+00 E= 6.270354D-01
MO Center= -7.4D-01, 6.8D-16, 4.4D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.450842 1 Fe fyyz 89 -0.816769 1 Fe fzzz
77 -0.155332 1 Fe fyyz 79 0.051848 1 Fe fzzz
67 0.050432 1 Fe fyyz
Vector 65 Occ=0.000000D+00 E= 6.270354D-01
MO Center= -7.4D-01, -5.9D-16, 4.4D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.450842 1 Fe fyzz 86 -0.816769 1 Fe fyyy
78 -0.155332 1 Fe fyzz 76 0.051848 1 Fe fyyy
68 0.050432 1 Fe fyzz
Vector 66 Occ=0.000000D+00 E= 6.484508D-01
MO Center= -5.3D-01, 2.3D-13, 5.5D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.005646 1 Fe fxyz 155 -0.657967 2 S dyz
74 -0.222411 1 Fe fxyz 40 0.200528 1 Fe dyz
149 -0.166413 2 S dyz 34 0.149470 1 Fe dyz
109 -0.104770 1 Fe gxxyz 64 0.082481 1 Fe fxyz
116 -0.081291 1 Fe gyyyz 118 -0.081291 1 Fe gyzzz
Vector 67 Occ=0.000000D+00 E= 6.484525D-01
MO Center= -5.3D-01, 2.2D-13, 5.4D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.002828 1 Fe fxyy 85 -2.002828 1 Fe fxzz
154 -0.328982 2 S dyy 156 0.328982 2 S dzz
73 -0.111204 1 Fe fxyy 75 0.111204 1 Fe fxzz
39 0.100144 1 Fe dyy 41 -0.100144 1 Fe dzz
148 -0.083206 2 S dyy 150 0.083206 2 S dzz
Vector 68 Occ=0.000000D+00 E= 7.364849D-01
MO Center= -1.0D+00, -3.6D-11, 9.7D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.311666 1 Fe dxz 32 2.506757 1 Fe dxz
37 2.455434 1 Fe dxy 50 -2.028992 1 Fe dxz
31 1.858634 1 Fe dxy 17 -1.503404 1 Fe pz
49 -1.504396 1 Fe dxy 112 -1.204975 1 Fe gxyyz
114 -1.204976 1 Fe gxzzz 107 -1.169567 1 Fe gxxxz
Vector 69 Occ=0.000000D+00 E= 7.364849D-01
MO Center= -1.0D+00, -2.4D-11, -6.0D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.311666 1 Fe dxy 31 2.506757 1 Fe dxy
38 -2.455434 1 Fe dxz 49 -2.028992 1 Fe dxy
32 -1.858634 1 Fe dxz 16 -1.503404 1 Fe py
50 1.504396 1 Fe dxz 111 -1.204976 1 Fe gxyyy
113 -1.204975 1 Fe gxyzz 106 -1.169567 1 Fe gxxxy
Vector 70 Occ=0.000000D+00 E= 7.365650D-01
MO Center= -7.7D-01, 3.2D-11, -5.5D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.159375 1 Fe dyy 41 -2.159375 1 Fe dzz
33 1.612745 1 Fe dyy 35 -1.612745 1 Fe dzz
51 -1.015524 1 Fe dyy 53 1.015524 1 Fe dzz
115 -0.794379 1 Fe gyyyy 119 0.794379 1 Fe gzzzz
108 -0.765741 1 Fe gxxyy 110 0.765741 1 Fe gxxzz
Vector 71 Occ=0.000000D+00 E= 7.365858D-01
MO Center= -7.7D-01, 2.9D-11, 7.3D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.318719 1 Fe dyz 34 3.225457 1 Fe dyz
52 -2.031026 1 Fe dyz 116 -1.588743 1 Fe gyyyz
118 -1.588743 1 Fe gyzzz 109 -1.531451 1 Fe gxxyz
46 0.889199 1 Fe dyz 58 0.677082 1 Fe dyz
94 -0.419852 1 Fe gxxyz 101 -0.406870 1 Fe gyyyz
Vector 72 Occ=0.000000D+00 E= 8.260836D-01
MO Center= -1.0D+00, 1.2D-13, 7.1D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.458695 1 Fe px 132 -9.056217 2 S s
7 7.623699 1 Fe s 18 -6.876176 1 Fe px
24 3.889099 1 Fe px 48 3.256218 1 Fe dxx
83 -2.467635 1 Fe fxyy 85 -2.467635 1 Fe fxzz
133 2.323364 2 S px 125 -1.844505 2 S s
Vector 73 Occ=0.000000D+00 E= 8.990417D-01
MO Center= -7.4D-02, 4.5D-13, -1.5D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.582152 1 Fe fxxy 37 1.753788 1 Fe dxy
16 1.636917 1 Fe py 152 1.503266 2 S dxy
31 1.353097 1 Fe dxy 82 -0.997703 1 Fe fxxz
86 -0.900494 1 Fe fyyy 88 -0.900522 1 Fe fyzz
143 -0.856139 2 S py 38 -0.677636 1 Fe dxz
Vector 74 Occ=0.000000D+00 E= 8.990417D-01
MO Center= -7.4D-02, -2.8D-14, -1.4D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.582152 1 Fe fxxz 38 1.753788 1 Fe dxz
17 1.636917 1 Fe pz 153 1.503266 2 S dxz
32 1.353097 1 Fe dxz 81 0.997703 1 Fe fxxy
87 -0.900522 1 Fe fyyz 89 -0.900494 1 Fe fzzz
144 -0.856139 2 S pz 37 0.677636 1 Fe dxy
Vector 75 Occ=0.000000D+00 E= 9.414654D-01
MO Center= -7.5D-01, -4.5D-13, 8.2D-13, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.523213 1 Fe s 5 11.101455 1 Fe s
36 -9.354385 1 Fe dxx 39 -9.114239 1 Fe dyy
41 -9.114239 1 Fe dzz 48 -8.753638 1 Fe dxx
51 -8.108431 1 Fe dyy 53 -8.108431 1 Fe dzz
30 -7.916380 1 Fe dxx 33 -7.765812 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.227293D+00
MO Center= -4.6D-02, -1.4D-13, -1.9D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 16.400476 1 Fe px 15 -8.095556 1 Fe px
125 -4.831325 2 S s 83 -4.103140 1 Fe fxyy
85 -4.103140 1 Fe fxzz 5 4.059020 1 Fe s
39 -3.417691 1 Fe dyy 41 -3.417691 1 Fe dzz
6 -2.689289 1 Fe s 33 -2.649464 1 Fe dyy
Vector 77 Occ=0.000000D+00 E= 1.286038D+00
MO Center= 1.4D-01, -5.7D-14, 2.8D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 28.779006 1 Fe px 15 -24.321730 1 Fe px
125 8.517390 2 S s 132 -5.271406 2 S s
80 -4.639258 1 Fe fxxx 7 3.229682 1 Fe s
83 -2.659803 1 Fe fxyy 85 -2.659803 1 Fe fxzz
5 -2.455301 1 Fe s 154 -2.434945 2 S dyy
Vector 78 Occ=0.000000D+00 E= 1.313211D+00
MO Center= -7.4D-01, 1.0D-12, 2.0D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.770167 1 Fe py 16 -26.192870 1 Fe py
81 -5.563467 1 Fe fxxy 86 -5.352610 1 Fe fyyy
88 -5.352595 1 Fe fyzz 13 2.403146 1 Fe py
22 -1.629903 1 Fe py 25 -1.437282 1 Fe py
76 -1.221606 1 Fe fyyy 78 -1.221591 1 Fe fyzz
Vector 79 Occ=0.000000D+00 E= 1.313211D+00
MO Center= -7.4D-01, 4.0D-14, 1.9D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 35.770167 1 Fe pz 17 -26.192870 1 Fe pz
82 -5.563467 1 Fe fxxz 87 -5.352595 1 Fe fyyz
89 -5.352610 1 Fe fzzz 14 2.403146 1 Fe pz
23 -1.629903 1 Fe pz 26 -1.437282 1 Fe pz
77 -1.221591 1 Fe fyyz 79 -1.221606 1 Fe fzzz
Vector 80 Occ=0.000000D+00 E= 1.461898D+00
MO Center= 7.0D-01, -7.0D-13, -1.2D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.804382 1 Fe px 132 13.392707 2 S s
7 -12.834610 1 Fe s 125 -12.248270 2 S s
15 -6.646268 1 Fe px 24 -6.474423 1 Fe px
80 -5.915909 1 Fe fxxx 151 4.972939 2 S dxx
83 -3.629047 1 Fe fxyy 85 -3.629047 1 Fe fxzz
Vector 81 Occ=0.000000D+00 E= 1.552181D+00
MO Center= 1.3D+00, 1.3D-12, -1.2D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.175413 2 S py 137 -1.810387 2 S py
143 -1.712976 2 S py 19 1.597706 1 Fe py
134 1.251057 2 S py 81 -1.139362 1 Fe fxxy
16 -0.877229 1 Fe py 37 -0.755694 1 Fe dxy
31 -0.599095 1 Fe dxy 130 0.408093 2 S py
Vector 82 Occ=0.000000D+00 E= 1.552181D+00
MO Center= 1.3D+00, -2.9D-14, 7.7D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.175413 2 S pz 138 -1.810387 2 S pz
144 -1.712976 2 S pz 20 1.597706 1 Fe pz
135 1.251057 2 S pz 82 -1.139362 1 Fe fxxz
17 -0.877229 1 Fe pz 38 -0.755694 1 Fe dxz
32 -0.599095 1 Fe dxz 131 0.408093 2 S pz
Vector 83 Occ=0.000000D+00 E= 1.883380D+00
MO Center= 9.5D-01, -1.2D-13, 5.7D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.791388 2 S px 80 3.324660 1 Fe fxxx
151 -2.939210 2 S dxx 30 2.841603 1 Fe dxx
36 2.802496 1 Fe dxx 5 2.780034 1 Fe s
39 -2.641610 1 Fe dyy 41 -2.641610 1 Fe dzz
6 -2.274582 1 Fe s 136 -1.962359 2 S px
Vector 84 Occ=0.000000D+00 E= 1.968232D+00
MO Center= 1.3D+00, 9.2D-14, -6.9D-14, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.913814 2 S dyz 155 -1.245233 2 S dyz
109 -0.379710 1 Fe gxxyz 84 0.368035 1 Fe fxyz
74 0.298320 1 Fe fxyz 52 0.156215 1 Fe dyz
34 0.117900 1 Fe dyz 40 0.076631 1 Fe dyz
116 -0.044082 1 Fe gyyyz 118 -0.044082 1 Fe gyzzz
Vector 85 Occ=0.000000D+00 E= 1.968232D+00
MO Center= 1.3D+00, 1.0D-13, -6.0D-14, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.956907 2 S dyy 150 -0.956907 2 S dzz
154 -0.622617 2 S dyy 156 0.622617 2 S dzz
108 -0.189854 1 Fe gxxyy 110 0.189854 1 Fe gxxzz
83 0.184019 1 Fe fxyy 85 -0.184019 1 Fe fxzz
73 0.149158 1 Fe fxyy 75 -0.149158 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.071642D+00
MO Center= 3.1D-01, -5.7D-14, 2.1D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 9.678792 1 Fe dxx 30 8.964896 1 Fe dxx
5 -8.630728 1 Fe s 18 7.211619 1 Fe px
7 -7.123636 1 Fe s 39 7.142421 1 Fe dyy
41 7.142421 1 Fe dzz 33 6.750077 1 Fe dyy
35 6.750077 1 Fe dzz 125 -5.031539 2 S s
Vector 87 Occ=0.000000D+00 E= 2.111462D+00
MO Center= 1.3D+00, 3.9D-13, 8.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.919633 2 S dxy 152 -1.912448 2 S dxy
31 -1.249801 1 Fe dxy 37 -1.129536 1 Fe dxy
19 -0.745088 1 Fe py 111 0.719287 1 Fe gxyyy
113 0.719290 1 Fe gxyzz 106 0.696928 1 Fe gxxxy
81 -0.666829 1 Fe fxxy 49 -0.524814 1 Fe dxy
Vector 88 Occ=0.000000D+00 E= 2.111462D+00
MO Center= 1.3D+00, 4.1D-14, -6.0D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.919633 2 S dxz 153 -1.912448 2 S dxz
32 -1.249801 1 Fe dxz 38 -1.129536 1 Fe dxz
20 -0.745088 1 Fe pz 112 0.719290 1 Fe gxyyz
114 0.719287 1 Fe gxzzz 107 0.696928 1 Fe gxxxz
82 -0.666829 1 Fe fxxz 50 -0.524814 1 Fe dxz
Vector 89 Occ=0.000000D+00 E= 2.231817D+00
MO Center= -3.9D-02, -2.9D-14, 1.5D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.108239 1 Fe s 5 10.860832 1 Fe s
18 10.340533 1 Fe px 39 -8.509414 1 Fe dyy
41 -8.509414 1 Fe dzz 15 -7.901421 1 Fe px
36 -7.806053 1 Fe dxx 33 -7.517733 1 Fe dyy
35 -7.517733 1 Fe dzz 30 -7.260377 1 Fe dxx
Vector 90 Occ=0.000000D+00 E= 2.336826D+00
MO Center= -7.7D-01, -1.2D-13, 8.3D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.522217 1 Fe dyy 35 -2.522217 1 Fe dzz
108 -1.850595 1 Fe gxxyy 110 1.850595 1 Fe gxxzz
39 1.829896 1 Fe dyy 41 -1.829896 1 Fe dzz
115 -1.811219 1 Fe gyyyy 119 1.811219 1 Fe gzzzz
51 -0.555036 1 Fe dyy 53 0.555036 1 Fe dzz
Vector 91 Occ=0.000000D+00 E= 2.336836D+00
MO Center= -7.7D-01, -1.4D-13, 8.1D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.044461 1 Fe dyz 109 -3.701161 1 Fe gxxyz
40 3.659805 1 Fe dyz 116 -3.622455 1 Fe gyyyz
118 -3.622455 1 Fe gyzzz 52 -1.110088 1 Fe dyz
46 0.775625 1 Fe dyz 101 -0.629589 1 Fe gyyyz
103 -0.629589 1 Fe gyzzz 94 -0.623760 1 Fe gxxyz
Vector 92 Occ=0.000000D+00 E= 2.343660D+00
MO Center= -7.3D-01, -3.9D-14, 6.1D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.044074 1 Fe dxy 106 -3.802441 1 Fe gxxxy
37 3.768325 1 Fe dxy 111 -3.413748 1 Fe gxyyy
113 -3.413756 1 Fe gxyzz 32 1.355204 1 Fe dxz
49 -1.320024 1 Fe dxy 107 -1.021611 1 Fe gxxxz
38 1.012445 1 Fe dxz 112 -0.917182 1 Fe gxyyz
Vector 93 Occ=0.000000D+00 E= 2.343660D+00
MO Center= -7.3D-01, 8.7D-14, 7.0D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.044074 1 Fe dxz 107 -3.802441 1 Fe gxxxz
38 3.768325 1 Fe dxz 112 -3.413756 1 Fe gxyyz
114 -3.413748 1 Fe gxzzz 31 -1.355204 1 Fe dxy
50 -1.320024 1 Fe dxz 106 1.021611 1 Fe gxxxy
37 -1.012445 1 Fe dxy 111 0.917180 1 Fe gxyyy
Vector 94 Occ=0.000000D+00 E= 2.428942D+00
MO Center= -5.1D-01, 2.1D-13, 5.8D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.254069 1 Fe dyy 41 -4.254069 1 Fe dzz
5 4.083096 1 Fe s 33 -4.033311 1 Fe dyy
35 -4.033311 1 Fe dzz 132 3.794260 2 S s
18 3.285024 1 Fe px 105 -2.834865 1 Fe gxxxx
30 2.735988 1 Fe dxx 139 2.407866 2 S px
Vector 95 Occ=0.000000D+00 E= 2.447130D+00
MO Center= -6.9D-01, -2.7D-14, -4.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.526081 1 Fe fxyz 84 -2.473116 1 Fe fxyz
109 0.344476 1 Fe gxxyz 155 0.280341 2 S dyz
34 -0.266815 1 Fe dyz 64 0.221181 1 Fe fxyz
40 -0.191869 1 Fe dyz 116 0.178439 1 Fe gyyyz
118 0.178439 1 Fe gyzzz 149 -0.174319 2 S dyz
Vector 96 Occ=0.000000D+00 E= 2.447136D+00
MO Center= -6.9D-01, -4.1D-15, -4.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.263047 1 Fe fxyy 75 -2.263047 1 Fe fxzz
83 -1.236563 1 Fe fxyy 85 1.236563 1 Fe fxzz
108 0.172185 1 Fe gxxyy 110 -0.172185 1 Fe gxxzz
154 0.140170 2 S dyy 156 -0.140170 2 S dzz
33 -0.133344 1 Fe dyy 35 0.133344 1 Fe dzz
Vector 97 Occ=0.000000D+00 E= 2.453430D+00
MO Center= -7.5D-01, 1.9D-14, -7.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.680931 1 Fe fyzz 88 -1.370574 1 Fe fyzz
76 -0.893702 1 Fe fyyy 77 0.680695 1 Fe fyyz
86 0.456832 1 Fe fyyy 87 -0.347992 1 Fe fyyz
79 -0.226913 1 Fe fzzz 68 0.129842 1 Fe fyzz
113 -0.127120 1 Fe gxyzz 89 0.115991 1 Fe fzzz
Vector 98 Occ=0.000000D+00 E= 2.453430D+00
MO Center= -7.5D-01, 1.4D-14, -7.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.680931 1 Fe fyyz 87 -1.370574 1 Fe fyyz
79 -0.893702 1 Fe fzzz 78 -0.680695 1 Fe fyzz
89 0.456832 1 Fe fzzz 88 0.347992 1 Fe fyzz
76 0.226913 1 Fe fyyy 67 0.129842 1 Fe fyyz
112 -0.127120 1 Fe gxyyz 86 -0.115991 1 Fe fyyy
Vector 99 Occ=0.000000D+00 E= 2.503216D+00
MO Center= -6.8D-01, -2.8D-13, -4.5D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.499192 1 Fe fxxz 82 -1.605624 1 Fe fxxz
71 1.585239 1 Fe fxxy 81 -1.018448 1 Fe fxxy
77 -0.581459 1 Fe fyyz 79 -0.581394 1 Fe fzzz
107 0.540354 1 Fe gxxxz 87 0.502857 1 Fe fyyz
89 0.502824 1 Fe fzzz 76 -0.368779 1 Fe fyyy
Vector 100 Occ=0.000000D+00 E= 2.503216D+00
MO Center= -6.8D-01, 2.0D-14, 1.0D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.499192 1 Fe fxxy 81 -1.605624 1 Fe fxxy
72 -1.585239 1 Fe fxxz 82 1.018448 1 Fe fxxz
76 -0.581394 1 Fe fyyy 78 -0.581459 1 Fe fyzz
106 0.540354 1 Fe gxxxy 86 0.502824 1 Fe fyyy
88 0.502857 1 Fe fyzz 77 0.368820 1 Fe fyyz
Vector 101 Occ=0.000000D+00 E= 2.581513D+00
MO Center= -7.5D-01, 1.5D-13, 1.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.000033 1 Fe px 18 -5.577631 1 Fe px
125 -2.339212 2 S s 73 1.764938 1 Fe fxyy
75 1.764938 1 Fe fxzz 83 -1.691082 1 Fe fxyy
85 -1.691082 1 Fe fxzz 30 -1.644078 1 Fe dxx
36 -1.492736 1 Fe dxx 48 1.443772 1 Fe dxx
Vector 102 Occ=0.000000D+00 E= 3.060345D+00
MO Center= -7.3D-01, 2.7D-14, -1.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.596789 1 Fe gxyyz 114 -2.198927 1 Fe gxzzz
97 -0.683206 1 Fe gxyyz 113 0.435687 1 Fe gxyzz
99 0.227739 1 Fe gxzzz 111 -0.145229 1 Fe gxyyy
77 0.054733 1 Fe fyyz 98 -0.045123 1 Fe gxyzz
Vector 103 Occ=0.000000D+00 E= 3.060345D+00
MO Center= -7.3D-01, 2.8D-14, -1.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.596789 1 Fe gxyzz 111 -2.198927 1 Fe gxyyy
98 -0.683206 1 Fe gxyzz 112 -0.435687 1 Fe gxyyz
96 0.227739 1 Fe gxyyy 114 0.145229 1 Fe gxzzz
78 0.054733 1 Fe fyzz 97 0.045123 1 Fe gxyyz
Vector 104 Occ=0.000000D+00 E= 3.064173D+00
MO Center= -7.2D-01, -6.3D-14, -1.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.526733 1 Fe gxxyy 110 -3.526733 1 Fe gxxzz
115 -0.603886 1 Fe gyyyy 119 0.603886 1 Fe gzzzz
93 -0.368773 1 Fe gxxyy 95 0.368773 1 Fe gxxzz
154 -0.108722 2 S dyy 156 0.108722 2 S dzz
83 0.081876 1 Fe fxyy 85 -0.081876 1 Fe fxzz
Vector 105 Occ=0.000000D+00 E= 3.064174D+00
MO Center= -7.2D-01, -6.6D-14, -1.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.053497 1 Fe gxxyz 116 -1.207756 1 Fe gyyyz
118 -1.207756 1 Fe gyzzz 94 -0.737570 1 Fe gxxyz
155 -0.217445 2 S dyz 84 0.163760 1 Fe fxyz
149 0.130123 2 S dyz 101 0.118898 1 Fe gyyyz
103 0.118898 1 Fe gyzzz 74 -0.106134 1 Fe fxyz
Vector 106 Occ=0.000000D+00 E= 3.083463D+00
MO Center= -7.4D-01, 1.4D-14, -2.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.116763 1 Fe gyyyz 118 -3.116763 1 Fe gyzzz
101 -0.321929 1 Fe gyyyz 103 0.321929 1 Fe gyzzz
Vector 107 Occ=0.000000D+00 E= 3.083463D+00
MO Center= -7.4D-01, 1.4D-14, -2.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.673649 1 Fe gyyzz 115 -0.779938 1 Fe gyyyy
119 -0.779938 1 Fe gzzzz 102 -0.483095 1 Fe gyyzz
100 0.080382 1 Fe gyyyy 104 0.080382 1 Fe gzzzz
4 -0.045543 1 Fe s
Vector 108 Occ=0.000000D+00 E= 3.169011D+00
MO Center= -7.0D-01, 7.1D-14, -1.0D-14, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.523679 1 Fe py 16 -28.489394 1 Fe py
86 -3.098736 1 Fe fyyy 88 -3.098717 1 Fe fyzz
106 2.567402 1 Fe gxxxy 111 -2.541246 1 Fe gxyyy
113 -2.541280 1 Fe gxyzz 71 -2.230800 1 Fe fxxy
13 2.091280 1 Fe py 81 -2.093691 1 Fe fxxy
Vector 109 Occ=0.000000D+00 E= 3.169011D+00
MO Center= -7.0D-01, 9.1D-15, -1.4D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.523679 1 Fe pz 17 -28.489394 1 Fe pz
87 -3.098717 1 Fe fyyz 89 -3.098736 1 Fe fzzz
107 2.567402 1 Fe gxxxz 112 -2.541280 1 Fe gxyyz
114 -2.541246 1 Fe gxzzz 72 -2.230800 1 Fe fxxz
14 2.091280 1 Fe pz 82 -2.093691 1 Fe fxxz
Vector 110 Occ=0.000000D+00 E= 3.223410D+00
MO Center= -7.6D-01, 5.6D-13, -1.6D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 62.351316 1 Fe py 16 -51.939245 1 Fe py
81 -5.821198 1 Fe fxxy 86 -5.148849 1 Fe fyyy
88 -5.148826 1 Fe fyzz 13 3.548550 1 Fe py
76 -3.131332 1 Fe fyyy 78 -3.131354 1 Fe fyzz
22 -2.912323 1 Fe py 71 -2.786031 1 Fe fxxy
Vector 111 Occ=0.000000D+00 E= 3.223410D+00
MO Center= -7.6D-01, 1.1D-14, 1.6D-13, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 62.351316 1 Fe pz 17 -51.939245 1 Fe pz
82 -5.821198 1 Fe fxxz 87 -5.148826 1 Fe fyyz
89 -5.148849 1 Fe fzzz 14 3.548550 1 Fe pz
77 -3.131354 1 Fe fyyz 79 -3.131332 1 Fe fzzz
23 -2.912323 1 Fe pz 72 -2.786031 1 Fe fxxz
Vector 112 Occ=0.000000D+00 E= 3.287540D+00
MO Center= -6.7D-01, -4.1D-13, -6.2D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 69.760257 1 Fe px 15 -57.094313 1 Fe px
80 -6.880157 1 Fe fxxx 83 -6.339685 1 Fe fxyy
85 -6.339685 1 Fe fxzz 12 4.167981 1 Fe px
70 -3.529764 1 Fe fxxx 21 -3.432131 1 Fe px
73 -3.417714 1 Fe fxyy 75 -3.417714 1 Fe fxzz
Vector 113 Occ=0.000000D+00 E= 3.536747D+00
MO Center= -2.9D-01, -3.6D-15, -8.1D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.293043 1 Fe px 15 -8.185038 1 Fe px
7 -4.595907 1 Fe s 132 4.341115 2 S s
108 4.010366 1 Fe gxxyy 110 4.010366 1 Fe gxxzz
80 -3.888983 1 Fe fxxx 125 -3.406151 2 S s
151 3.232370 2 S dxx 30 -2.809338 1 Fe dxx
Vector 114 Occ=0.000000D+00 E= 3.876688D+00
MO Center= 9.0D-01, 1.5D-14, 6.3D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.926404 1 Fe px 125 -10.010848 2 S s
15 -7.188563 1 Fe px 124 -7.165042 2 S s
132 6.298044 2 S s 7 -5.491971 1 Fe s
154 3.628991 2 S dyy 156 3.628991 2 S dzz
151 3.132382 2 S dxx 123 3.039940 2 S s
Vector 115 Occ=0.000000D+00 E= 4.996383D+00
MO Center= -7.7D-01, -4.5D-14, 1.0D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.378148 1 Fe s 36 8.319700 1 Fe dxx
39 7.783680 1 Fe dyy 41 7.783680 1 Fe dzz
30 7.565830 1 Fe dxx 33 7.057310 1 Fe dyy
35 7.057310 1 Fe dzz 48 5.320158 1 Fe dxx
51 5.150075 1 Fe dyy 53 5.150075 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.598102D+00
MO Center= -7.4D-01, -6.8D-16, 1.9D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.691145 1 Fe gxxyy 110 -1.691145 1 Fe gxxzz
115 1.692821 1 Fe gyyyy 119 -1.692821 1 Fe gzzzz
33 -1.347454 1 Fe dyy 35 1.347454 1 Fe dzz
45 1.036797 1 Fe dyy 47 -1.036797 1 Fe dzz
39 -1.011729 1 Fe dyy 41 1.011729 1 Fe dzz
Vector 117 Occ=0.000000D+00 E= 6.598109D+00
MO Center= -7.4D-01, -1.9D-15, 1.8D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.382297 1 Fe gxxyz 116 3.385644 1 Fe gyyyz
118 3.385644 1 Fe gyzzz 34 -2.694916 1 Fe dyz
46 2.073607 1 Fe dyz 40 -2.023455 1 Fe dyz
52 0.526576 1 Fe dyz 94 -0.270380 1 Fe gxxyz
101 -0.253107 1 Fe gyyyz 103 -0.253107 1 Fe gyzzz
Vector 118 Occ=0.000000D+00 E= 6.604791D+00
MO Center= -7.4D-01, 1.4D-13, 4.1D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.115998 1 Fe gxyyy 113 3.115998 1 Fe gxyzz
106 3.020009 1 Fe gxxxy 31 -2.525643 1 Fe dxy
37 -1.959315 1 Fe dxy 43 1.779463 1 Fe dxy
112 1.633876 1 Fe gxyyz 114 1.633876 1 Fe gxzzz
107 1.583544 1 Fe gxxxz 32 -1.324323 1 Fe dxz
Vector 119 Occ=0.000000D+00 E= 6.604791D+00
MO Center= -7.4D-01, 9.6D-15, 3.8D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.115998 1 Fe gxyyz 114 3.115998 1 Fe gxzzz
107 3.020009 1 Fe gxxxz 32 -2.525643 1 Fe dxz
38 -1.959315 1 Fe dxz 44 1.779463 1 Fe dxz
111 -1.633876 1 Fe gxyyy 113 -1.633876 1 Fe gxyzz
106 -1.583544 1 Fe gxxxy 31 1.324323 1 Fe dxy
Vector 120 Occ=0.000000D+00 E= 6.707758D+00
MO Center= -7.0D-01, 6.4D-14, 1.5D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.571568 1 Fe px 105 -2.302073 1 Fe gxxxx
117 2.205747 1 Fe gyyzz 18 -2.167481 1 Fe px
30 2.141655 1 Fe dxx 36 1.782815 1 Fe dxx
108 -1.499385 1 Fe gxxyy 110 -1.499385 1 Fe gxxzz
132 1.451716 2 S s 33 -1.356357 1 Fe dyy
Vector 121 Occ=0.000000D+00 E= 7.131518D+00
MO Center= -7.4D-01, -5.3D-14, -2.8D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.687371 1 Fe pz 14 9.414425 1 Fe pz
72 -7.828825 1 Fe fxxz 77 -7.832681 1 Fe fyyz
79 -7.832673 1 Fe fzzz 23 6.735060 1 Fe pz
82 -4.766410 1 Fe fxxz 87 -4.739540 1 Fe fyyz
89 -4.739548 1 Fe fzzz 19 2.705546 1 Fe py
Vector 122 Occ=0.000000D+00 E= 7.131518D+00
MO Center= -7.4D-01, 8.7D-15, -1.4D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.687371 1 Fe py 13 9.414425 1 Fe py
71 -7.828825 1 Fe fxxy 76 -7.832673 1 Fe fyyy
78 -7.832681 1 Fe fyzz 22 6.735060 1 Fe py
81 -4.766410 1 Fe fxxy 86 -4.739548 1 Fe fyyy
88 -4.739540 1 Fe fyzz 20 -2.705546 1 Fe pz
Vector 123 Occ=0.000000D+00 E= 7.218049D+00
MO Center= -7.9D-01, -9.8D-15, -8.5D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.909184 1 Fe px 12 10.209916 1 Fe px
70 -8.354524 1 Fe fxxx 73 -8.338977 1 Fe fxyy
75 -8.338977 1 Fe fxzz 21 6.791765 1 Fe px
80 -5.632084 1 Fe fxxx 83 -5.536120 1 Fe fxyy
85 -5.536120 1 Fe fxzz 7 -2.267291 1 Fe s
Vector 124 Occ=0.000000D+00 E= 8.741396D+00
MO Center= -7.4D-01, -1.7D-15, 4.2D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.189592 1 Fe fxyz 74 -2.156352 1 Fe fxyz
84 0.878416 1 Fe fxyz 155 -0.064335 2 S dyz
Vector 125 Occ=0.000000D+00 E= 8.741455D+00
MO Center= -7.4D-01, -1.4D-15, 4.1D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094796 1 Fe fxyy 65 -2.094796 1 Fe fxzz
73 -1.078171 1 Fe fxyy 75 1.078171 1 Fe fxzz
83 0.439206 1 Fe fxyy 85 -0.439206 1 Fe fxzz
154 -0.032166 2 S dyy 156 0.032166 2 S dzz
Vector 126 Occ=0.000000D+00 E= 8.747010D+00
MO Center= -7.4D-01, 6.1D-15, 8.8D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.559165 1 Fe fyzz 78 -1.304644 1 Fe fyzz
66 -0.853670 1 Fe fyyy 88 0.509361 1 Fe fyzz
76 0.435231 1 Fe fyyy 86 -0.169949 1 Fe fyyy
67 0.156129 1 Fe fyyz 77 -0.079593 1 Fe fyyz
98 -0.079865 1 Fe gxyzz 69 -0.052080 1 Fe fzzz
Vector 127 Occ=0.000000D+00 E= 8.747010D+00
MO Center= -7.4D-01, 6.3D-15, 8.8D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.559165 1 Fe fyyz 77 -1.304644 1 Fe fyyz
69 -0.853670 1 Fe fzzz 87 0.509361 1 Fe fyyz
79 0.435231 1 Fe fzzz 89 -0.169949 1 Fe fzzz
68 -0.156129 1 Fe fyzz 78 0.079593 1 Fe fyzz
97 -0.079865 1 Fe gxyyz 66 0.052080 1 Fe fyyy
Vector 128 Occ=0.000000D+00 E= 8.793293D+00
MO Center= -7.3D-01, -3.5D-15, 2.8D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.114890 1 Fe fxxz 61 1.596130 1 Fe fxxy
72 -1.127377 1 Fe fxxz 71 -0.850843 1 Fe fxxy
82 0.588536 1 Fe fxxz 67 -0.531533 1 Fe fyyz
69 -0.529636 1 Fe fzzz 81 0.444175 1 Fe fxxy
66 -0.399722 1 Fe fyyy 68 -0.401153 1 Fe fyzz
Vector 129 Occ=0.000000D+00 E= 8.793293D+00
MO Center= -7.3D-01, -8.8D-15, 4.6D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.114890 1 Fe fxxy 62 -1.596130 1 Fe fxxz
71 -1.127377 1 Fe fxxy 72 0.850843 1 Fe fxxz
81 0.588536 1 Fe fxxy 66 -0.529636 1 Fe fyyy
68 -0.531533 1 Fe fyzz 82 -0.444175 1 Fe fxxz
67 0.401153 1 Fe fyyz 69 0.399722 1 Fe fzzz
Vector 130 Occ=0.000000D+00 E= 8.849445D+00
MO Center= -7.2D-01, 2.7D-15, 4.0D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.163326 1 Fe px 18 -1.806847 1 Fe px
63 -1.628261 1 Fe fxyy 65 -1.628261 1 Fe fxzz
60 1.081547 1 Fe fxxx 73 0.951794 1 Fe fxyy
75 0.951794 1 Fe fxzz 132 -0.759968 2 S s
7 0.602483 1 Fe s 70 -0.571635 1 Fe fxxx
Vector 131 Occ=0.000000D+00 E= 9.426253D+00
MO Center= -7.4D-01, 5.3D-15, -6.4D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.373933 1 Fe gxyzz 113 -3.344890 1 Fe gxyzz
96 -2.452317 1 Fe gxyyy 111 1.112081 1 Fe gxyyy
97 -0.375608 1 Fe gxyyz 112 0.170380 1 Fe gxyyz
99 0.124914 1 Fe gxzzz 114 -0.056646 1 Fe gxzzz
68 0.027952 1 Fe fyzz
Vector 132 Occ=0.000000D+00 E= 9.426253D+00
MO Center= -7.4D-01, 5.6D-15, -6.4D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.373933 1 Fe gxyyz 112 -3.344890 1 Fe gxyyz
99 -2.452317 1 Fe gxzzz 114 1.112081 1 Fe gxzzz
98 0.375608 1 Fe gxyzz 113 -0.170380 1 Fe gxyzz
96 -0.124914 1 Fe gxyyy 111 0.056646 1 Fe gxyyy
67 0.027952 1 Fe fyyz
Vector 133 Occ=0.000000D+00 E= 9.438092D+00
MO Center= -7.4D-01, -1.1D-14, -1.0D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.478896 1 Fe gyyyz 103 -3.478896 1 Fe gyzzz
116 -1.578653 1 Fe gyyyz 118 1.578653 1 Fe gyzzz
Vector 134 Occ=0.000000D+00 E= 9.438114D+00
MO Center= -7.4D-01, -1.1D-14, -1.0D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.218830 1 Fe gyyzz 117 -2.366060 1 Fe gyyzz
100 -0.869480 1 Fe gyyyy 104 -0.869480 1 Fe gzzzz
115 0.395622 1 Fe gyyyy 119 0.395622 1 Fe gzzzz
4 0.039451 1 Fe s
Vector 135 Occ=0.000000D+00 E= 9.438823D+00
MO Center= -7.4D-01, 1.2D-15, -3.7D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.946484 1 Fe gxxyy 95 -3.946484 1 Fe gxxzz
108 -1.794190 1 Fe gxxyy 110 1.794190 1 Fe gxxzz
100 -0.658380 1 Fe gyyyy 104 0.658380 1 Fe gzzzz
115 0.302241 1 Fe gyyyy 119 -0.302241 1 Fe gzzzz
154 0.031250 2 S dyy 156 -0.031250 2 S dzz
Vector 136 Occ=0.000000D+00 E= 9.439122D+00
MO Center= -7.4D-01, 1.5D-15, -3.6D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.892945 1 Fe gxxyz 109 -3.588369 1 Fe gxxyz
101 -1.316781 1 Fe gyyyz 103 -1.316781 1 Fe gyzzz
116 0.604465 1 Fe gyyyz 118 0.604465 1 Fe gyzzz
155 0.062498 2 S dyz 84 -0.043961 1 Fe fxyz
74 0.026054 1 Fe fxyz
Vector 137 Occ=0.000000D+00 E= 9.503389D+00
MO Center= -7.4D-01, -3.5D-14, -3.0D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.352912 1 Fe gxxxy 96 -2.584113 1 Fe gxyyy
98 -2.570746 1 Fe gxyzz 92 1.555806 1 Fe gxxxz
106 -1.528051 1 Fe gxxxy 111 1.306522 1 Fe gxyyy
113 1.300469 1 Fe gxyzz 99 -1.199071 1 Fe gxzzz
97 -1.192868 1 Fe gxyyz 19 0.706559 1 Fe py
Vector 138 Occ=0.000000D+00 E= 9.503389D+00
MO Center= -7.4D-01, 2.4D-14, -6.4D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.352912 1 Fe gxxxz 99 -2.584113 1 Fe gxzzz
97 -2.570746 1 Fe gxyyz 91 -1.555806 1 Fe gxxxy
107 -1.528051 1 Fe gxxxz 112 1.300469 1 Fe gxyyz
114 1.306522 1 Fe gxzzz 96 1.199071 1 Fe gxyyy
98 1.192868 1 Fe gxyzz 20 0.706559 1 Fe pz
Vector 139 Occ=0.000000D+00 E= 9.694324D+00
MO Center= -7.4D-01, 3.9D-15, -3.0D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.808794 1 Fe gxxyy 95 3.808794 1 Fe gxxzz
15 2.322157 1 Fe px 108 -2.317424 1 Fe gxxyy
110 -2.317424 1 Fe gxxzz 18 -1.994697 1 Fe px
80 1.126801 1 Fe fxxx 139 1.108793 2 S px
90 -1.085669 1 Fe gxxxx 36 0.993122 1 Fe dxx
Vector 140 Occ=0.000000D+00 E= 1.108091D+01
MO Center= -7.5D-01, -8.6D-15, 1.8D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.832927 1 Fe s 3 7.889926 1 Fe s
48 6.964818 1 Fe dxx 51 6.856842 1 Fe dyy
53 6.856842 1 Fe dzz 102 -6.353291 1 Fe gyyzz
93 -6.187509 1 Fe gxxyy 95 -6.187509 1 Fe gxxzz
108 -5.829403 1 Fe gxxyy 110 -5.829403 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.217870D+01
MO Center= 1.3D+00, 3.2D-15, 1.0D-14, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.197491 2 S s 125 4.761174 2 S s
132 -3.300304 2 S s 122 -3.191722 2 S s
7 2.715248 1 Fe s 145 -2.502196 2 S dxx
148 -2.505048 2 S dyy 150 -2.505048 2 S dzz
151 -2.017402 2 S dxx 154 -2.002981 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.718859D+01
MO Center= 1.3D+00, 2.5D-15, 8.1D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.359934 2 S py 127 -1.196698 2 S py
137 -0.949963 2 S py 140 0.616491 2 S py
43 -0.563423 1 Fe dxy 31 0.514124 1 Fe dxy
96 -0.427315 1 Fe gxyyy 98 -0.427315 1 Fe gxyzz
91 -0.411378 1 Fe gxxxy 143 -0.409201 2 S py
Vector 143 Occ=0.000000D+00 E= 1.718859D+01
MO Center= 1.3D+00, 9.5D-16, -4.4D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.359934 2 S pz 128 -1.196698 2 S pz
138 -0.949963 2 S pz 141 0.616491 2 S pz
44 -0.563423 1 Fe dxz 32 0.514124 1 Fe dxz
97 -0.427315 1 Fe gxyyz 99 -0.427315 1 Fe gxzzz
92 -0.411378 1 Fe gxxxz 144 -0.409201 2 S pz
Vector 144 Occ=0.000000D+00 E= 1.739781D+01
MO Center= 1.2D+00, 4.9D-16, -2.3D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.307411 1 Fe dxx 42 -2.386576 1 Fe dxx
3 -1.981943 1 Fe s 5 -1.869997 1 Fe s
90 -1.645773 1 Fe gxxxx 15 -1.456465 1 Fe px
129 -1.362685 2 S px 7 -1.266631 1 Fe s
102 1.219846 1 Fe gyyzz 18 1.204376 1 Fe px
Vector 145 Occ=0.000000D+00 E= 1.832481D+01
MO Center= -7.5D-01, 3.8D-14, 3.4D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.298708 1 Fe py 13 9.228682 1 Fe py
71 -4.375175 1 Fe fxxy 76 -4.376169 1 Fe fyyy
78 -4.376169 1 Fe fyzz 16 -4.216428 1 Fe py
61 -3.265485 1 Fe fxxy 66 -3.263851 1 Fe fyyy
68 -3.263852 1 Fe fyzz 22 2.492529 1 Fe py
Vector 146 Occ=0.000000D+00 E= 1.832481D+01
MO Center= -7.5D-01, 8.3D-15, 1.3D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.298708 1 Fe pz 14 9.228682 1 Fe pz
72 -4.375175 1 Fe fxxz 77 -4.376169 1 Fe fyyz
79 -4.376169 1 Fe fzzz 17 -4.216428 1 Fe pz
62 -3.265485 1 Fe fxxz 67 -3.263852 1 Fe fyyz
69 -3.263851 1 Fe fzzz 23 2.492529 1 Fe pz
Vector 147 Occ=0.000000D+00 E= 1.839659D+01
MO Center= -7.6D-01, 3.3D-14, 4.6D-14, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.053375 1 Fe px 12 9.483780 1 Fe px
70 -4.536619 1 Fe fxxx 73 -4.513591 1 Fe fxyy
75 -4.513591 1 Fe fxzz 15 -4.253585 1 Fe px
60 -3.258585 1 Fe fxxx 63 -3.261056 1 Fe fxyy
65 -3.261056 1 Fe fxzz 83 -2.721260 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.879035D+01
MO Center= -7.4D-01, -1.5D-14, -3.7D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.002630 1 Fe dyz 46 -14.867374 1 Fe dyz
94 -12.010330 1 Fe gxxyz 101 -12.009192 1 Fe gyyyz
103 -12.009192 1 Fe gyzzz 109 -9.589382 1 Fe gxxyz
116 -9.592506 1 Fe gyyyz 118 -9.592506 1 Fe gyzzz
40 -2.279902 1 Fe dyz 52 -0.665151 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.879036D+01
MO Center= -7.4D-01, -1.3D-14, -4.2D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.001317 1 Fe dyy 35 -9.001317 1 Fe dzz
45 -7.433687 1 Fe dyy 47 7.433687 1 Fe dzz
93 -6.005158 1 Fe gxxyy 95 6.005158 1 Fe gxxzz
100 -6.004597 1 Fe gyyyy 104 6.004597 1 Fe gzzzz
108 -4.794696 1 Fe gxxyy 110 4.794696 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.888696D+01
MO Center= -7.3D-01, -2.0D-14, -5.2D-16, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.246588 1 Fe dxy 43 -14.850771 1 Fe dxy
91 -12.082742 1 Fe gxxxy 96 -12.010160 1 Fe gxyyy
98 -12.010167 1 Fe gxyzz 111 -9.785988 1 Fe gxyyy
113 -9.785986 1 Fe gxyzz 106 -9.664135 1 Fe gxxxy
37 -2.061100 1 Fe dxy 19 -1.176731 1 Fe py
Vector 151 Occ=0.000000D+00 E= 1.888696D+01
MO Center= -7.3D-01, 4.7D-15, -5.6D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.246588 1 Fe dxz 44 -14.850771 1 Fe dxz
92 -12.082742 1 Fe gxxxz 97 -12.010167 1 Fe gxyyz
99 -12.010160 1 Fe gxzzz 112 -9.785986 1 Fe gxyyz
114 -9.785988 1 Fe gxzzz 107 -9.664135 1 Fe gxxxz
38 -2.061100 1 Fe dxz 20 -1.176731 1 Fe pz
Vector 152 Occ=0.000000D+00 E= 1.914142D+01
MO Center= -7.6D-01, -3.7D-14, -9.5D-14, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.490063 1 Fe s 5 27.060656 1 Fe s
33 -26.810710 1 Fe dyy 35 -26.810710 1 Fe dzz
30 -24.070173 1 Fe dxx 6 18.034253 1 Fe s
7 12.635197 1 Fe s 45 11.902996 1 Fe dyy
47 11.902996 1 Fe dzz 4 -9.893837 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.945359D+01
MO Center= -5.8D-01, 9.1D-15, 7.6D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 15.472903 1 Fe dxx 42 -10.175486 1 Fe dxx
90 -7.457250 1 Fe gxxxx 105 -6.593283 1 Fe gxxxx
3 -6.128894 1 Fe s 102 5.563707 1 Fe gyyzz
18 -5.457456 1 Fe px 108 -4.707292 1 Fe gxxyy
110 -4.707292 1 Fe gxxzz 93 -4.506685 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.128896D+01
MO Center= -7.4D-01, -2.0D-15, 5.9D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.193346 1 Fe s 30 -44.342457 1 Fe dxx
33 -44.048686 1 Fe dyy 35 -44.048686 1 Fe dzz
5 36.216640 1 Fe s 2 29.185800 1 Fe s
4 -24.394861 1 Fe s 6 20.318539 1 Fe s
7 16.296809 1 Fe s 51 12.105352 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946235D+02
MO Center= 1.3D+00, -7.7D-17, -7.9D-17, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950281 2 S s 122 -1.741400 2 S s
120 -1.553785 2 S s 124 1.182514 2 S s
125 1.108599 2 S s 123 0.841209 2 S s
132 -0.785643 2 S s 7 0.695057 1 Fe s
145 -0.603671 2 S dxx 148 -0.603600 2 S dyy
Line search:
step= 1.00 grad=-1.4D-07 hess= 7.9D-10 energy= -1661.273242 mode=accept
new step= 1.00 predicted energy= -1661.273242
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Fe 26.0000 -0.73791933 0.00000000 0.00000000
2 S 16.0000 1.29600028 0.00000000 0.00000000
Atomic Mass
-----------
Fe 55.934900
S 31.972070
Effective nuclear repulsion energy (a.u.) 108.2332525771
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.9292678776 0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Fe aug-cc-pVTZ 25 119 8s7p5d3f2g
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
3.66D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1661.2732420276 1.24D-04 4.01D-05 1373.9
Total DFT energy = -1661.273242027650
One electron energy = -2500.986902884849
Coulomb energy = 812.233527376892
Exchange-Corr. energy = -80.753119096808
Nuclear repulsion energy = 108.233252577115
Numeric. integr. density = 40.999999993578
Total iterative time = 7.6s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566801D+02
MO Center= -7.4D-01, -2.4D-18, 8.2D-19, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987075 1 Fe s 2 -0.166797 1 Fe s
3 0.030504 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926957D+01
MO Center= 1.3D+00, 1.5D-16, 1.8D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654065 2 S s 120 0.411090 2 S s
Vector 3 Occ=1.000000D+00 E=-3.046624D+01
MO Center= -7.4D-01, 9.3D-15, 8.2D-15, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.975701 1 Fe s 1 0.178051 1 Fe s
5 0.064062 1 Fe s 4 -0.051965 1 Fe s
3 0.032793 1 Fe s 7 0.028560 1 Fe s
6 0.026264 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.629372D+01
MO Center= -7.4D-01, -1.5D-14, -6.4D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.937693 1 Fe py 11 0.348104 1 Fe pz
16 -0.054855 1 Fe py 19 0.046175 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.629372D+01
MO Center= -7.4D-01, 5.1D-15, -1.6D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.937693 1 Fe pz 10 -0.348104 1 Fe py
17 -0.054855 1 Fe pz 20 0.046175 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.627187D+01
MO Center= -7.4D-01, 6.1D-16, 4.3D-17, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000093 1 Fe px 15 -0.053981 1 Fe px
18 0.043819 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.249830D+00
MO Center= 1.3D+00, 1.3D-14, 4.0D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.586682 2 S s 122 0.524663 2 S s
121 -0.321498 2 S s 120 -0.119662 2 S s
124 0.029707 2 S s 125 0.026276 2 S s
Vector 8 Occ=1.000000D+00 E=-6.187790D+00
MO Center= 1.3D+00, -6.7D-15, -9.8D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.604436 2 S pz 130 0.370378 2 S py
128 0.321910 2 S pz 127 0.197255 2 S py
138 0.048444 2 S pz 137 0.029685 2 S py
Vector 9 Occ=1.000000D+00 E=-6.187790D+00
MO Center= 1.3D+00, 1.7D-14, -6.9D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.604436 2 S py 131 -0.370378 2 S pz
127 0.321910 2 S py 128 -0.197255 2 S pz
137 0.048444 2 S py 138 -0.029685 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.179382D+00
MO Center= 1.3D+00, 6.6D-15, 5.6D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708914 2 S px 126 0.377406 2 S px
136 0.057562 2 S px
Vector 11 Occ=1.000000D+00 E=-3.895121D+00
MO Center= -7.4D-01, 3.2D-15, 1.3D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.848116 1 Fe s 4 -0.243398 1 Fe s
6 -0.085433 1 Fe s 33 0.067274 1 Fe dyy
35 0.067274 1 Fe dzz 5 0.058718 1 Fe s
30 0.050401 1 Fe dxx 18 0.046513 1 Fe px
15 -0.044960 1 Fe px 2 -0.043251 1 Fe s
Vector 12 Occ=1.000000D+00 E=-2.671784D+00
MO Center= -7.4D-01, 1.1D-13, 5.9D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.000828 1 Fe py 19 0.176955 1 Fe py
16 -0.167417 1 Fe py 14 -0.119280 1 Fe pz
Vector 13 Occ=1.000000D+00 E=-2.671784D+00
MO Center= -7.4D-01, 1.0D-14, -2.2D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.000828 1 Fe pz 20 0.176955 1 Fe pz
17 -0.167417 1 Fe pz 13 0.119280 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.630253D+00
MO Center= -7.4D-01, 7.3D-15, 4.6D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.006288 1 Fe px 18 0.251148 1 Fe px
15 -0.235152 1 Fe px 21 -0.030685 1 Fe px
Vector 15 Occ=1.000000D+00 E=-9.488896D-01
MO Center= 1.1D+00, -1.8D-13, -6.8D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.703917 2 S s 123 -0.360094 2 S s
125 0.263332 2 S s 122 -0.216697 2 S s
30 0.165036 1 Fe dxx 18 0.140225 1 Fe px
121 0.100911 2 S s 15 -0.094847 1 Fe px
3 -0.064685 1 Fe s 12 -0.063844 1 Fe px
Vector 16 Occ=1.000000D+00 E=-6.816622D-01
MO Center= -7.4D-01, 1.1D-13, -1.8D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.681042 1 Fe dyz 52 0.073824 1 Fe dyz
40 -0.032989 1 Fe dyz 46 0.029298 1 Fe dyz
Vector 17 Occ=1.000000D+00 E=-6.816604D-01
MO Center= -7.4D-01, 1.2D-13, -6.1D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.840521 1 Fe dyy 35 -0.840521 1 Fe dzz
51 0.036912 1 Fe dyy 53 -0.036912 1 Fe dzz
Vector 18 Occ=1.000000D+00 E=-6.656958D-01
MO Center= -3.5D-01, -4.4D-13, -8.0D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.886816 1 Fe dxx 33 -0.428222 1 Fe dyy
35 -0.428222 1 Fe dzz 18 0.221507 1 Fe px
139 -0.194118 2 S px 15 -0.182866 1 Fe px
124 -0.149669 2 S s 125 -0.123068 2 S s
136 -0.110329 2 S px 132 -0.106715 2 S s
Vector 19 Occ=1.000000D+00 E=-6.556180D-01
MO Center= -5.7D-01, 3.3D-14, 2.0D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.583787 1 Fe dxy 32 -0.229982 1 Fe dxz
140 0.161404 2 S py 49 0.086867 1 Fe dxy
137 0.078734 2 S py 130 -0.056486 2 S py
152 -0.049066 2 S dxy 43 0.040072 1 Fe dxy
143 0.034483 2 S py 19 0.032937 1 Fe py
Vector 20 Occ=1.000000D+00 E=-6.556180D-01
MO Center= -5.7D-01, -1.7D-13, 6.2D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.583787 1 Fe dxz 31 0.229982 1 Fe dxy
141 0.161404 2 S pz 50 0.086867 1 Fe dxz
138 0.078734 2 S pz 131 -0.056486 2 S pz
153 -0.049066 2 S dxz 44 0.040072 1 Fe dxz
144 0.034483 2 S pz 20 0.032937 1 Fe pz
Vector 21 Occ=1.000000D+00 E=-5.309836D-01
MO Center= 5.8D-01, -8.6D-13, -1.6D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.472666 2 S px 30 0.304719 1 Fe dxx
15 -0.251171 1 Fe px 136 0.214224 2 S px
33 -0.199311 1 Fe dyy 35 -0.199311 1 Fe dzz
4 -0.188197 1 Fe s 125 0.180224 2 S s
18 0.169236 1 Fe px 5 -0.167758 1 Fe s
Vector 22 Occ=1.000000D+00 E=-5.170937D-01
MO Center= 1.0D+00, 5.5D-12, 9.5D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.521694 2 S pz 32 0.483300 1 Fe dxz
140 -0.289428 2 S py 31 0.268128 1 Fe dxy
138 -0.239598 2 S pz 144 -0.229586 2 S pz
131 0.167647 2 S pz 137 -0.132926 2 S py
143 -0.127371 2 S py 130 0.093008 2 S py
Vector 23 Occ=1.000000D+00 E=-5.170937D-01
MO Center= 1.0D+00, 2.7D-12, -2.3D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.521694 2 S py 31 0.483300 1 Fe dxy
141 0.289428 2 S pz 32 -0.268128 1 Fe dxz
137 -0.239598 2 S py 143 -0.229586 2 S py
130 0.167647 2 S py 138 0.132926 2 S pz
144 0.127371 2 S pz 131 -0.093008 2 S pz
Vector 24 Occ=0.000000D+00 E=-3.295363D-01
MO Center= -1.1D+00, 4.7D-13, 1.5D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.401179 1 Fe px 139 -0.304869 2 S px
7 -0.300432 1 Fe s 4 -0.276707 1 Fe s
5 -0.233117 1 Fe s 30 -0.223904 1 Fe dxx
142 -0.173899 2 S px 6 0.167764 1 Fe s
132 0.138981 2 S s 136 -0.132621 2 S px
Vector 25 Occ=0.000000D+00 E=-2.140152D-01
MO Center= -7.8D-01, -9.7D-12, -4.6D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.036208 1 Fe py 25 0.410910 1 Fe py
17 0.292322 1 Fe pz 19 -0.284470 1 Fe py
143 -0.204207 2 S py 140 -0.200945 2 S py
152 -0.124746 2 S dxy 26 0.115921 1 Fe pz
137 -0.085578 2 S py 31 0.081454 1 Fe dxy
Vector 26 Occ=0.000000D+00 E=-2.140152D-01
MO Center= -7.8D-01, -1.8D-12, -6.4D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.036208 1 Fe pz 26 0.410910 1 Fe pz
16 -0.292322 1 Fe py 20 -0.284470 1 Fe pz
144 -0.204207 2 S pz 141 -0.200945 2 S pz
153 -0.124746 2 S dxz 25 -0.115921 1 Fe py
138 -0.085578 2 S pz 32 0.081454 1 Fe dxz
Vector 27 Occ=0.000000D+00 E=-1.322441D-01
MO Center= 3.8D-01, -3.3D-11, -3.3D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.648224 1 Fe px 7 0.570060 1 Fe s
8 0.327857 1 Fe s 15 0.326641 1 Fe px
124 -0.289735 2 S s 125 -0.291182 2 S s
27 0.195194 1 Fe px 48 -0.170096 1 Fe dxx
5 -0.146626 1 Fe s 18 -0.144612 1 Fe px
Vector 28 Occ=0.000000D+00 E=-1.032376D-01
MO Center= -2.6D+00, -6.7D-10, -6.8D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.274168 2 S s 7 -1.092787 1 Fe s
8 0.957811 1 Fe s 24 -0.766266 1 Fe px
4 -0.417753 1 Fe s 133 -0.407847 2 S px
5 -0.396188 1 Fe s 15 -0.326853 1 Fe px
27 -0.303424 1 Fe px 142 -0.276411 2 S px
Vector 29 Occ=0.000000D+00 E=-8.134592D-02
MO Center= -6.5D-01, -4.6D-10, -4.5D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.372879 1 Fe dyz 52 0.462750 1 Fe dyz
34 -0.207679 1 Fe dyz 155 0.197647 2 S dyz
40 0.059410 1 Fe dyz 149 0.047416 2 S dyz
84 0.036503 1 Fe fxyz
Vector 30 Occ=0.000000D+00 E=-8.134580D-02
MO Center= -6.5D-01, -4.2D-10, -4.2D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.686439 1 Fe dyy 59 -0.686439 1 Fe dzz
51 0.231375 1 Fe dyy 53 -0.231375 1 Fe dzz
33 -0.103840 1 Fe dyy 35 0.103840 1 Fe dzz
154 0.098824 2 S dyy 156 -0.098824 2 S dzz
39 0.029705 1 Fe dyy 41 -0.029705 1 Fe dzz
Vector 31 Occ=0.000000D+00 E=-8.036649D-02
MO Center= 4.8D-02, 1.1D-09, 1.1D-09, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.636010 1 Fe py 29 0.630130 1 Fe pz
16 -0.549356 1 Fe py 17 -0.544277 1 Fe pz
134 0.291663 2 S py 135 0.288966 2 S pz
19 0.231661 1 Fe py 20 0.229519 1 Fe pz
25 -0.134111 1 Fe py 26 -0.132872 1 Fe pz
Vector 32 Occ=0.000000D+00 E=-8.036649D-02
MO Center= 4.8D-02, 4.1D-10, 4.2D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -0.636010 1 Fe pz 28 0.630130 1 Fe py
17 0.549356 1 Fe pz 16 -0.544277 1 Fe py
135 -0.291663 2 S pz 134 0.288966 2 S py
20 -0.231661 1 Fe pz 19 0.229519 1 Fe py
26 0.134111 1 Fe pz 25 -0.132872 1 Fe py
Vector 33 Occ=0.000000D+00 E=-6.574641D-02
MO Center= 1.5D+00, 4.0D-10, 4.1D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.446751 2 S s 7 4.383924 1 Fe s
24 1.919453 1 Fe px 133 1.340328 2 S px
57 -1.038907 1 Fe dyy 59 -1.038907 1 Fe dzz
8 0.935818 1 Fe s 54 0.788178 1 Fe dxx
27 0.611561 1 Fe px 4 0.370464 1 Fe s
Vector 34 Occ=0.000000D+00 E=-5.761166D-02
MO Center= -1.5D+00, -2.1D-11, 1.8D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.412496 1 Fe dxy 56 -1.303531 1 Fe dxz
25 0.282062 1 Fe py 26 -0.260303 1 Fe pz
143 -0.257022 2 S py 144 0.237194 2 S pz
49 0.225158 1 Fe dxy 50 -0.207789 1 Fe dxz
16 0.177602 1 Fe py 17 -0.163901 1 Fe pz
Vector 35 Occ=0.000000D+00 E=-5.761166D-02
MO Center= -1.5D+00, -6.8D-10, -7.4D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.412496 1 Fe dxz 55 1.303531 1 Fe dxy
26 0.282062 1 Fe pz 25 0.260303 1 Fe py
144 -0.257022 2 S pz 143 -0.237194 2 S py
50 0.225158 1 Fe dxz 49 0.207789 1 Fe dxy
17 0.177602 1 Fe pz 16 0.163901 1 Fe py
Vector 36 Occ=0.000000D+00 E=-4.346786D-02
MO Center= -1.9D+00, 9.5D-10, 9.8D-10, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.951880 1 Fe s 132 -4.082306 2 S s
8 2.980155 1 Fe s 133 2.158308 2 S px
24 2.087487 1 Fe px 54 -1.591628 1 Fe dxx
57 -1.523698 1 Fe dyy 59 -1.523698 1 Fe dzz
15 1.156474 1 Fe px 27 -0.997536 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.796624D-02
MO Center= 1.2D-01, -5.8D-10, -5.9D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.915662 1 Fe s 132 -7.023720 2 S s
24 4.452045 1 Fe px 8 -2.964649 1 Fe s
133 2.363161 2 S px 54 1.853623 1 Fe dxx
27 -1.081930 1 Fe px 4 0.596531 1 Fe s
15 -0.557871 1 Fe px 5 -0.394796 1 Fe s
Vector 38 Occ=0.000000D+00 E=-1.872037D-02
MO Center= 5.9D-01, 5.1D-10, 1.8D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.784911 2 S py 55 -1.959003 1 Fe dxy
28 -1.132404 1 Fe py 135 0.952934 2 S pz
25 -0.680173 1 Fe py 56 -0.670326 1 Fe dxz
49 -0.447594 1 Fe dxy 143 -0.444911 2 S py
29 -0.387483 1 Fe pz 16 -0.337490 1 Fe py
Vector 39 Occ=0.000000D+00 E=-1.872037D-02
MO Center= 5.9D-01, -8.7D-11, 2.7D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.784911 2 S pz 56 -1.959003 1 Fe dxz
29 -1.132404 1 Fe pz 134 -0.952934 2 S py
26 -0.680173 1 Fe pz 55 0.670326 1 Fe dxy
50 -0.447594 1 Fe dxz 144 -0.444911 2 S pz
28 0.387483 1 Fe py 17 -0.337490 1 Fe pz
Vector 40 Occ=0.000000D+00 E=-9.803689D-03
MO Center= -3.8D-01, -7.1D-10, -7.3D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.036942 1 Fe s 133 -2.520119 2 S px
7 -2.397990 1 Fe s 132 1.759738 2 S s
57 -1.262251 1 Fe dyy 59 -1.262251 1 Fe dzz
125 -1.156140 2 S s 15 -0.926228 1 Fe px
24 0.844327 1 Fe px 51 -0.431924 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 2.318844D-02
MO Center= -6.8D-02, 1.7D-09, 3.3D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -3.472345 1 Fe py 16 3.344540 1 Fe py
134 2.103730 2 S py 55 -1.508693 1 Fe dxy
19 -1.192215 1 Fe py 28 0.883789 1 Fe py
26 -0.684640 1 Fe pz 17 0.659441 1 Fe pz
13 0.531851 1 Fe py 86 -0.428325 1 Fe fyyy
Vector 42 Occ=0.000000D+00 E= 2.318844D-02
MO Center= -6.8D-02, -2.2D-10, 1.2D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -3.472345 1 Fe pz 17 3.344540 1 Fe pz
135 2.103730 2 S pz 56 -1.508693 1 Fe dxz
20 -1.192215 1 Fe pz 29 0.883789 1 Fe pz
25 0.684640 1 Fe py 16 -0.659441 1 Fe py
14 0.531851 1 Fe pz 87 -0.428325 1 Fe fyyz
Vector 43 Occ=0.000000D+00 E= 2.525161D-02
MO Center= -5.2D-01, -1.1D-09, -1.1D-09, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.483488 2 S s 7 -20.000353 1 Fe s
24 -10.014630 1 Fe px 15 -3.671933 1 Fe px
54 -3.050914 1 Fe dxx 133 -3.012227 2 S px
57 2.242681 1 Fe dyy 59 2.242681 1 Fe dzz
18 2.096294 1 Fe px 142 -2.094438 2 S px
Vector 44 Occ=0.000000D+00 E= 6.547211D-02
MO Center= -4.5D-01, -4.0D-12, -4.3D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.008735 1 Fe dyz 58 -1.657667 1 Fe dyz
34 -0.629750 1 Fe dyz 155 0.452364 2 S dyz
40 -0.200656 1 Fe dyz 84 0.150168 1 Fe fxyz
109 0.145858 1 Fe gxxyz 116 0.135624 1 Fe gyyyz
118 0.135624 1 Fe gyzzz 149 0.111295 2 S dyz
Vector 45 Occ=0.000000D+00 E= 6.547238D-02
MO Center= -4.5D-01, -3.4D-12, -3.5D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.004366 1 Fe dyy 53 -1.004366 1 Fe dzz
57 -0.828834 1 Fe dyy 59 0.828834 1 Fe dzz
33 -0.314874 1 Fe dyy 35 0.314874 1 Fe dzz
154 0.226182 2 S dyy 156 -0.226182 2 S dzz
39 -0.100327 1 Fe dyy 41 0.100327 1 Fe dzz
Vector 46 Occ=0.000000D+00 E= 6.884679D-02
MO Center= 3.5D-01, 2.8D-12, 3.4D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.596428 1 Fe s 132 -12.974915 2 S s
24 6.097630 1 Fe px 133 5.336871 2 S px
57 -4.645362 1 Fe dyy 59 -4.645362 1 Fe dzz
8 3.725869 1 Fe s 54 -3.301015 1 Fe dxx
5 -2.611550 1 Fe s 48 -2.324879 1 Fe dxx
Vector 47 Occ=0.000000D+00 E= 8.249734D-02
MO Center= -9.3D-01, -4.8D-11, 9.1D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.867903 1 Fe dxy 134 -2.591594 2 S py
49 -2.313942 1 Fe dxy 143 1.155672 2 S py
25 0.918650 1 Fe py 31 0.680449 1 Fe dxy
16 -0.555104 1 Fe py 56 -0.538482 1 Fe dxz
135 0.486602 2 S pz 28 0.469569 1 Fe py
Vector 48 Occ=0.000000D+00 E= 8.249734D-02
MO Center= -9.3D-01, -1.4D-11, -7.3D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.867903 1 Fe dxz 135 -2.591594 2 S pz
50 -2.313942 1 Fe dxz 144 1.155672 2 S pz
26 0.918650 1 Fe pz 32 0.680449 1 Fe dxz
17 -0.555104 1 Fe pz 55 0.538482 1 Fe dxy
134 -0.486602 2 S py 29 0.469569 1 Fe pz
Vector 49 Occ=0.000000D+00 E= 9.483669D-02
MO Center= -5.2D-01, 5.4D-11, 5.6D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 29.673612 2 S s 7 -24.191738 1 Fe s
24 -15.446474 1 Fe px 133 -8.012221 2 S px
15 4.861141 1 Fe px 54 -4.092380 1 Fe dxx
8 3.276952 1 Fe s 125 -2.597537 2 S s
4 -2.335791 1 Fe s 18 -2.305889 1 Fe px
Vector 50 Occ=0.000000D+00 E= 1.516598D-01
MO Center= 1.5D-01, -1.9D-11, -2.0D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.777694 1 Fe s 132 -20.438810 2 S s
24 10.628472 1 Fe px 15 7.870840 1 Fe px
18 -5.503731 1 Fe px 125 -4.932322 2 S s
142 4.751242 2 S px 57 -3.635868 1 Fe dyy
59 -3.635868 1 Fe dzz 133 2.441650 2 S px
Vector 51 Occ=0.000000D+00 E= 1.856097D-01
MO Center= 7.4D-01, 1.0D-11, 9.6D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.406388 2 S dyz 52 -1.037062 1 Fe dyz
84 0.653277 1 Fe fxyz 58 0.385424 1 Fe dyz
149 0.304530 2 S dyz 34 0.253991 1 Fe dyz
40 0.073632 1 Fe dyz 116 -0.058271 1 Fe gyyyz
118 -0.058271 1 Fe gyzzz 74 -0.041709 1 Fe fxyz
Vector 52 Occ=0.000000D+00 E= 1.856097D-01
MO Center= 7.4D-01, 9.3D-12, 8.5D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.703194 2 S dyy 156 -0.703194 2 S dzz
51 -0.518532 1 Fe dyy 53 0.518532 1 Fe dzz
83 0.326639 1 Fe fxyy 85 -0.326639 1 Fe fxzz
57 0.192713 1 Fe dyy 59 -0.192713 1 Fe dzz
148 0.152265 2 S dyy 150 -0.152265 2 S dzz
Vector 53 Occ=0.000000D+00 E= 1.870363D-01
MO Center= 1.4D+00, -7.5D-12, -7.6D-12, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.713996 2 S py 134 2.681379 2 S py
144 -1.335090 2 S pz 135 1.319045 2 S pz
140 0.767748 2 S py 16 0.505390 1 Fe py
28 -0.489367 1 Fe py 55 -0.477142 1 Fe dxy
19 -0.452370 1 Fe py 152 -0.384137 2 S dxy
Vector 54 Occ=0.000000D+00 E= 1.870363D-01
MO Center= 1.4D+00, -7.5D-12, -7.6D-12, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.713996 2 S pz 135 2.681379 2 S pz
143 1.335090 2 S py 134 -1.319045 2 S py
141 0.767748 2 S pz 17 0.505390 1 Fe pz
29 -0.489367 1 Fe pz 56 -0.477142 1 Fe dxz
20 -0.452370 1 Fe pz 153 -0.384137 2 S dxz
Vector 55 Occ=0.000000D+00 E= 2.291553D-01
MO Center= 1.3D-01, -9.4D-12, -9.7D-12, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.399805 2 S s 15 -10.703768 1 Fe px
7 -10.492631 1 Fe s 18 6.351463 1 Fe px
24 -5.217391 1 Fe px 133 -4.454868 2 S px
48 -3.323922 1 Fe dxx 4 -1.720403 1 Fe s
12 -1.322681 1 Fe px 8 1.254554 1 Fe s
Vector 56 Occ=0.000000D+00 E= 2.963620D-01
MO Center= 1.1D+00, -4.9D-12, -5.3D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.749272 2 S s 7 -5.910692 1 Fe s
15 -5.520024 1 Fe px 24 -5.487371 1 Fe px
142 -3.895892 2 S px 54 -2.885924 1 Fe dxx
18 2.778799 1 Fe px 125 -2.147036 2 S s
48 -1.496990 1 Fe dxx 51 -1.501330 1 Fe dyy
Vector 57 Occ=0.000000D+00 E= 3.299552D-01
MO Center= 6.5D-01, 6.3D-12, 2.7D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.809474 1 Fe py 143 -2.271713 2 S py
134 2.183137 2 S py 49 1.889343 1 Fe dxy
19 -1.515363 1 Fe py 55 -1.306136 1 Fe dxy
17 1.207839 1 Fe pz 152 1.171148 2 S dxy
144 -0.976647 2 S pz 135 0.938567 2 S pz
Vector 58 Occ=0.000000D+00 E= 3.299552D-01
MO Center= 6.5D-01, -1.3D-12, 2.7D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.809474 1 Fe pz 144 -2.271713 2 S pz
135 2.183137 2 S pz 50 1.889343 1 Fe dxz
20 -1.515363 1 Fe pz 56 -1.306136 1 Fe dxz
16 -1.207839 1 Fe py 153 1.171148 2 S dxz
143 0.976647 2 S py 134 -0.938567 2 S py
Vector 59 Occ=0.000000D+00 E= 3.610016D-01
MO Center= -9.7D-01, -4.7D-11, -4.3D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.074079 1 Fe s 48 -6.771793 1 Fe dxx
51 -6.097765 1 Fe dyy 53 -6.097765 1 Fe dzz
57 -5.267222 1 Fe dyy 59 -5.267222 1 Fe dzz
54 -5.156858 1 Fe dxx 8 3.732856 1 Fe s
125 3.537493 2 S s 132 -2.619690 2 S s
Vector 60 Occ=0.000000D+00 E= 3.782032D-01
MO Center= -6.7D-01, 3.3D-12, 6.5D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.554503 1 Fe pz 20 -3.204159 1 Fe pz
82 -2.564420 1 Fe fxxz 26 -2.518078 1 Fe pz
87 -2.521088 1 Fe fyyz 89 -2.521090 1 Fe fzzz
14 1.832303 1 Fe pz 135 0.990500 2 S pz
77 -0.638007 1 Fe fyyz 79 -0.638006 1 Fe fzzz
Vector 61 Occ=0.000000D+00 E= 3.782032D-01
MO Center= -6.7D-01, 6.4D-11, -7.6D-13, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.554503 1 Fe py 19 -3.204159 1 Fe py
81 -2.564420 1 Fe fxxy 25 -2.518078 1 Fe py
86 -2.521090 1 Fe fyyy 88 -2.521088 1 Fe fyzz
13 1.832303 1 Fe py 134 0.990500 2 S py
76 -0.638006 1 Fe fyyy 78 -0.638007 1 Fe fyzz
Vector 62 Occ=0.000000D+00 E= 4.727212D-01
MO Center= 9.6D-01, -9.1D-12, -9.2D-12, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.441292 1 Fe px 132 17.160479 2 S s
125 -14.802170 2 S s 7 -13.254334 1 Fe s
18 -12.857651 1 Fe px 24 -8.420947 1 Fe px
133 -5.785547 2 S px 142 4.122963 2 S px
124 3.573181 2 S s 5 2.794816 1 Fe s
Vector 63 Occ=0.000000D+00 E= 5.627975D-01
MO Center= -1.5D-01, 3.2D-12, 3.3D-12, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.765362 1 Fe s 132 -11.125114 2 S s
24 6.550774 1 Fe px 51 -2.478674 1 Fe dyy
53 -2.478674 1 Fe dzz 80 2.380831 1 Fe fxxx
125 -2.312769 2 S s 57 -2.178768 1 Fe dyy
59 -2.178768 1 Fe dzz 4 2.111752 1 Fe s
Vector 64 Occ=0.000000D+00 E= 5.816571D-01
MO Center= -7.4D-01, 2.2D-13, 7.1D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.415926 1 Fe fyyz 89 -0.805312 1 Fe fzzz
88 -0.222169 1 Fe fyzz 77 -0.107686 1 Fe fyyz
86 0.074057 1 Fe fyyy 67 0.053615 1 Fe fyyz
79 0.035894 1 Fe fzzz 112 -0.025806 1 Fe gxyyz
Vector 65 Occ=0.000000D+00 E= 5.816571D-01
MO Center= -7.4D-01, 2.2D-13, 7.1D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.415926 1 Fe fyzz 86 -0.805312 1 Fe fyyy
87 0.222169 1 Fe fyyz 78 -0.107686 1 Fe fyzz
89 -0.074057 1 Fe fzzz 68 0.053615 1 Fe fyzz
76 0.035894 1 Fe fyyy 113 -0.025806 1 Fe gxyzz
Vector 66 Occ=0.000000D+00 E= 6.224342D-01
MO Center= -6.0D-01, 1.1D-13, 6.0D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.010837 1 Fe fxyz 155 -0.605224 2 S dyz
52 0.201749 1 Fe dyz 74 -0.182330 1 Fe fxyz
149 -0.157267 2 S dyz 64 0.087025 1 Fe fxyz
40 -0.069886 1 Fe dyz 34 -0.053071 1 Fe dyz
58 -0.036565 1 Fe dyz 109 -0.029593 1 Fe gxxyz
Vector 67 Occ=0.000000D+00 E= 6.224343D-01
MO Center= -6.0D-01, 1.0D-13, 5.8D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.005419 1 Fe fxyy 85 -2.005419 1 Fe fxzz
154 -0.302612 2 S dyy 156 0.302612 2 S dzz
51 0.100869 1 Fe dyy 53 -0.100869 1 Fe dzz
73 -0.091165 1 Fe fxyy 75 0.091165 1 Fe fxzz
148 -0.078633 2 S dyy 150 0.078633 2 S dzz
Vector 68 Occ=0.000000D+00 E= 6.687025D-01
MO Center= -7.3D-01, -4.9D-13, -1.4D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.232199 1 Fe dyz 34 3.217661 1 Fe dyz
52 -2.104850 1 Fe dyz 109 -1.482698 1 Fe gxxyz
116 -1.484238 1 Fe gyyyz 118 -1.484238 1 Fe gyzzz
46 0.871046 1 Fe dyz 58 0.719748 1 Fe dyz
101 -0.387445 1 Fe gyyyz 103 -0.387445 1 Fe gyzzz
Vector 69 Occ=0.000000D+00 E= 6.687033D-01
MO Center= -7.3D-01, -4.2D-13, -1.3D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.116100 1 Fe dyy 41 -2.116100 1 Fe dzz
33 1.608830 1 Fe dyy 35 -1.608830 1 Fe dzz
51 -1.052426 1 Fe dyy 53 1.052426 1 Fe dzz
108 -0.741349 1 Fe gxxyy 110 0.741349 1 Fe gxxzz
115 -0.742119 1 Fe gyyyy 119 0.742119 1 Fe gzzzz
Vector 70 Occ=0.000000D+00 E= 6.966462D-01
MO Center= -1.0D+00, 6.8D-12, -4.9D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.092154 1 Fe dxy 31 3.130916 1 Fe dxy
49 -2.564813 1 Fe dxy 16 -1.915388 1 Fe py
19 1.487931 1 Fe py 111 -1.441775 1 Fe gxyyy
113 -1.441775 1 Fe gxyzz 106 -1.414814 1 Fe gxxxy
55 1.157550 1 Fe dxy 134 -1.110565 2 S py
Vector 71 Occ=0.000000D+00 E= 6.966462D-01
MO Center= -1.0D+00, 9.0D-13, 7.2D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.092154 1 Fe dxz 32 3.130916 1 Fe dxz
50 -2.564813 1 Fe dxz 17 -1.915388 1 Fe pz
20 1.487931 1 Fe pz 112 -1.441775 1 Fe gxyyz
114 -1.441775 1 Fe gxzzz 107 -1.414814 1 Fe gxxxz
56 1.157550 1 Fe dxz 135 -1.110565 2 S pz
Vector 72 Occ=0.000000D+00 E= 7.898908D-01
MO Center= -9.3D-01, -2.4D-12, -2.2D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.469535 1 Fe px 132 -8.696632 2 S s
7 7.420831 1 Fe s 18 -6.938075 1 Fe px
24 3.685844 1 Fe px 48 3.153733 1 Fe dxx
83 -2.467883 1 Fe fxyy 85 -2.467883 1 Fe fxzz
133 2.317533 2 S px 125 -1.638182 2 S s
Vector 73 Occ=0.000000D+00 E= 8.688858D-01
MO Center= -8.3D-02, 1.9D-13, 2.1D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.401314 1 Fe fxxz 17 1.700348 1 Fe pz
81 1.550106 1 Fe fxxy 38 1.510959 1 Fe dxz
153 1.350573 2 S dxz 32 1.179806 1 Fe dxz
16 1.097616 1 Fe py 37 0.975360 1 Fe dxy
20 -0.917533 1 Fe pz 152 0.871827 2 S dxy
Vector 74 Occ=0.000000D+00 E= 8.688858D-01
MO Center= -8.3D-02, 5.2D-13, -3.1D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.401314 1 Fe fxxy 16 1.700348 1 Fe py
82 -1.550106 1 Fe fxxz 37 1.510959 1 Fe dxy
152 1.350573 2 S dxy 31 1.179806 1 Fe dxy
17 -1.097616 1 Fe pz 38 -0.975360 1 Fe dxz
19 -0.917533 1 Fe py 153 -0.871827 2 S dxz
Vector 75 Occ=0.000000D+00 E= 9.116897D-01
MO Center= -7.7D-01, -1.8D-12, -2.0D-13, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.891201 1 Fe s 5 10.899128 1 Fe s
36 -9.210856 1 Fe dxx 39 -9.007899 1 Fe dyy
41 -9.007899 1 Fe dzz 48 -8.912692 1 Fe dxx
51 -8.217399 1 Fe dyy 53 -8.217399 1 Fe dzz
30 -7.805733 1 Fe dxx 33 -7.657719 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.196330D+00
MO Center= -2.8D-03, -9.6D-14, -2.0D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.453595 1 Fe px 15 -6.253266 1 Fe px
125 -5.361853 2 S s 5 4.104240 1 Fe s
83 -4.001181 1 Fe fxyy 85 -4.001181 1 Fe fxzz
39 -3.404254 1 Fe dyy 41 -3.404254 1 Fe dzz
6 -2.718967 1 Fe s 33 -2.627071 1 Fe dyy
Vector 77 Occ=0.000000D+00 E= 1.255244D+00
MO Center= 6.9D-02, -1.2D-12, -1.3D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.330911 1 Fe px 15 -24.313790 1 Fe px
125 8.082080 2 S s 80 -4.853089 1 Fe fxxx
132 -4.775365 2 S s 83 -2.962404 1 Fe fxyy
85 -2.962404 1 Fe fxzz 7 2.721356 1 Fe s
5 -2.391197 1 Fe s 154 -2.346012 2 S dyy
Vector 78 Occ=0.000000D+00 E= 1.263687D+00
MO Center= -7.4D-01, 2.6D-12, 2.0D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.449109 1 Fe py 16 -24.924633 1 Fe py
81 -5.473792 1 Fe fxxy 86 -5.343882 1 Fe fyyy
88 -5.343883 1 Fe fyzz 13 2.407358 1 Fe py
22 -1.560339 1 Fe py 25 -1.473094 1 Fe py
76 -1.184424 1 Fe fyyy 78 -1.184425 1 Fe fyzz
Vector 79 Occ=0.000000D+00 E= 1.263687D+00
MO Center= -7.4D-01, 5.4D-14, 1.7D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.449109 1 Fe pz 17 -24.924633 1 Fe pz
82 -5.473792 1 Fe fxxz 87 -5.343883 1 Fe fyyz
89 -5.343882 1 Fe fzzz 14 2.407358 1 Fe pz
23 -1.560339 1 Fe pz 26 -1.473094 1 Fe pz
77 -1.184425 1 Fe fyyz 79 -1.184424 1 Fe fzzz
Vector 80 Occ=0.000000D+00 E= 1.436225D+00
MO Center= 7.2D-01, -1.1D-12, -9.9D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -13.777724 2 S s 18 -13.626999 1 Fe px
7 13.216233 1 Fe s 125 12.548596 2 S s
24 6.623501 1 Fe px 80 5.827395 1 Fe fxxx
15 5.622517 1 Fe px 151 -5.069001 2 S dxx
83 3.531794 1 Fe fxyy 85 3.531794 1 Fe fxzz
Vector 81 Occ=0.000000D+00 E= 1.510226D+00
MO Center= 1.3D+00, 1.0D-13, 1.7D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.972351 2 S pz 138 -1.633779 2 S pz
144 -1.570746 2 S pz 20 1.258019 1 Fe pz
135 1.148371 2 S pz 82 -1.001185 1 Fe fxxz
140 0.967850 2 S py 137 -0.801710 2 S py
143 -0.770779 2 S py 38 -0.659428 1 Fe dxz
Vector 82 Occ=0.000000D+00 E= 1.510226D+00
MO Center= 1.3D+00, 2.7D-13, 1.0D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.972351 2 S py 137 -1.633779 2 S py
143 -1.570746 2 S py 19 1.258019 1 Fe py
134 1.148371 2 S py 81 -1.001185 1 Fe fxxy
141 -0.967850 2 S pz 138 0.801710 2 S pz
144 0.770779 2 S pz 37 -0.659428 1 Fe dxy
Vector 83 Occ=0.000000D+00 E= 1.858269D+00
MO Center= 9.7D-01, -7.7D-15, -1.0D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.698018 2 S px 80 3.153246 1 Fe fxxx
30 2.823406 1 Fe dxx 36 2.810163 1 Fe dxx
151 -2.793006 2 S dxx 5 2.464304 1 Fe s
39 -2.310119 1 Fe dyy 41 -2.310119 1 Fe dzz
6 -2.106132 1 Fe s 136 -1.981669 2 S px
Vector 84 Occ=0.000000D+00 E= 1.927298D+00
MO Center= 1.3D+00, -1.0D-13, -1.6D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.910589 2 S dyz 155 -1.246134 2 S dyz
109 -0.397783 1 Fe gxxyz 74 0.346466 1 Fe fxyz
84 0.338291 1 Fe fxyz 52 0.151856 1 Fe dyz
34 0.141414 1 Fe dyz 40 0.095234 1 Fe dyz
116 -0.061861 1 Fe gyyyz 118 -0.061861 1 Fe gyzzz
Vector 85 Occ=0.000000D+00 E= 1.927298D+00
MO Center= 1.3D+00, -1.1D-13, -1.7D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.955294 2 S dyy 150 -0.955294 2 S dzz
154 -0.623067 2 S dyy 156 0.623067 2 S dzz
108 -0.198892 1 Fe gxxyy 110 0.198892 1 Fe gxxzz
73 0.173233 1 Fe fxyy 75 -0.173233 1 Fe fxzz
83 0.169145 1 Fe fxyy 85 -0.169145 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.034931D+00
MO Center= 1.6D-01, -3.0D-13, 6.2D-14, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -10.032330 1 Fe dxx 5 9.625032 1 Fe s
30 -9.220347 1 Fe dxx 39 -7.951390 1 Fe dyy
41 -7.951390 1 Fe dzz 7 7.862279 1 Fe s
33 -7.457394 1 Fe dyy 35 -7.457394 1 Fe dzz
18 -6.462692 1 Fe px 48 -4.809878 1 Fe dxx
Vector 87 Occ=0.000000D+00 E= 2.091021D+00
MO Center= 1.2D+00, 5.1D-14, 8.7D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.650410 2 S dxz 153 -1.646414 2 S dxz
32 -1.205945 1 Fe dxz 38 -1.074649 1 Fe dxz
146 1.004757 2 S dxy 152 -1.002325 2 S dxy
31 -0.734170 1 Fe dxy 112 0.714862 1 Fe gxyyz
114 0.714862 1 Fe gxzzz 107 0.689465 1 Fe gxxxz
Vector 88 Occ=0.000000D+00 E= 2.091021D+00
MO Center= 1.2D+00, 1.1D-13, -5.8D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.650410 2 S dxy 152 -1.646414 2 S dxy
31 -1.205945 1 Fe dxy 37 -1.074649 1 Fe dxy
147 -1.004757 2 S dxz 153 1.002325 2 S dxz
32 0.734170 1 Fe dxz 111 0.714862 1 Fe gxyyy
113 0.714862 1 Fe gxyzz 106 0.689465 1 Fe gxxxy
Vector 89 Occ=0.000000D+00 E= 2.199934D+00
MO Center= 4.6D-02, -1.6D-13, 8.4D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.914010 1 Fe s 18 11.407626 1 Fe px
5 10.270750 1 Fe s 15 -8.640935 1 Fe px
39 -7.967564 1 Fe dyy 41 -7.967564 1 Fe dzz
36 -7.319217 1 Fe dxx 33 -7.008964 1 Fe dyy
35 -7.008964 1 Fe dzz 30 -6.820547 1 Fe dxx
Vector 90 Occ=0.000000D+00 E= 2.233484D+00
MO Center= -7.9D-01, -4.7D-14, 7.7D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.069851 1 Fe dyz 40 3.753061 1 Fe dyz
116 -3.652933 1 Fe gyyyz 118 -3.652933 1 Fe gyzzz
109 -3.525181 1 Fe gxxyz 52 -1.146689 1 Fe dyz
46 0.815367 1 Fe dyz 94 -0.660475 1 Fe gxxyz
101 -0.643528 1 Fe gyyyz 103 -0.643528 1 Fe gyzzz
Vector 91 Occ=0.000000D+00 E= 2.233485D+00
MO Center= -7.9D-01, -5.6D-14, 7.6D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.534924 1 Fe dyy 35 -2.534924 1 Fe dzz
39 1.876531 1 Fe dyy 41 -1.876531 1 Fe dzz
115 -1.826466 1 Fe gyyyy 119 1.826466 1 Fe gzzzz
108 -1.762590 1 Fe gxxyy 110 1.762590 1 Fe gxxzz
51 -0.573345 1 Fe dyy 53 0.573345 1 Fe dzz
Vector 92 Occ=0.000000D+00 E= 2.285050D+00
MO Center= -7.6D-01, 2.3D-14, 1.1D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.044316 1 Fe dxy 37 3.805729 1 Fe dxy
106 -3.711507 1 Fe gxxxy 111 -3.473431 1 Fe gxyyy
113 -3.473432 1 Fe gxyzz 49 -1.393900 1 Fe dxy
32 -1.163068 1 Fe dxz 38 -0.877487 1 Fe dxz
107 0.855762 1 Fe gxxxz 43 0.835426 1 Fe dxy
Vector 93 Occ=0.000000D+00 E= 2.285050D+00
MO Center= -7.6D-01, -2.3D-13, 1.0D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.044316 1 Fe dxz 38 3.805729 1 Fe dxz
107 -3.711507 1 Fe gxxxz 112 -3.473432 1 Fe gxyyz
114 -3.473431 1 Fe gxzzz 50 -1.393900 1 Fe dxz
31 1.163068 1 Fe dxy 37 0.877487 1 Fe dxy
106 -0.855762 1 Fe gxxxy 44 0.835426 1 Fe dxz
Vector 94 Occ=0.000000D+00 E= 2.326807D+00
MO Center= -7.5D-01, -2.0D-14, -7.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.758505 1 Fe fyzz 88 -1.452410 1 Fe fyzz
76 -0.919501 1 Fe fyyy 86 0.484136 1 Fe fyyy
113 -0.158084 1 Fe gxyzz 68 0.151301 1 Fe fyzz
111 0.052697 1 Fe gxyyy 66 -0.050434 1 Fe fyyy
77 -0.031634 1 Fe fyyz
Vector 95 Occ=0.000000D+00 E= 2.326807D+00
MO Center= -7.5D-01, -2.1D-14, -7.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.758505 1 Fe fyyz 87 -1.452410 1 Fe fyyz
79 -0.919501 1 Fe fzzz 89 0.484136 1 Fe fzzz
112 -0.158084 1 Fe gxyyz 67 0.151301 1 Fe fyyz
114 0.052697 1 Fe gxzzz 69 -0.050434 1 Fe fzzz
78 0.031634 1 Fe fyzz
Vector 96 Occ=0.000000D+00 E= 2.359617D+00
MO Center= -4.9D-01, -8.6D-13, 1.9D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.322997 1 Fe dyy 41 -4.322997 1 Fe dzz
5 4.097416 1 Fe s 33 -4.036975 1 Fe dyy
35 -4.036975 1 Fe dzz 132 3.645399 2 S s
18 3.618516 1 Fe px 30 3.202730 1 Fe dxx
105 -2.959527 1 Fe gxxxx 139 2.805169 2 S px
Vector 97 Occ=0.000000D+00 E= 2.372325D+00
MO Center= -6.7D-01, 5.3D-13, 5.1D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.250120 1 Fe fxyy 75 -2.250120 1 Fe fxzz
83 -1.252218 1 Fe fxyy 85 1.252218 1 Fe fxzz
33 -0.234840 1 Fe dyy 35 0.234840 1 Fe dzz
108 0.185625 1 Fe gxxyy 110 -0.185625 1 Fe gxxzz
115 0.172895 1 Fe gyyyy 119 -0.172895 1 Fe gzzzz
Vector 98 Occ=0.000000D+00 E= 2.372325D+00
MO Center= -6.7D-01, 5.4D-13, 5.0D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.500241 1 Fe fxyz 84 -2.504436 1 Fe fxyz
34 -0.469677 1 Fe dyz 109 0.371249 1 Fe gxxyz
116 0.345788 1 Fe gyyyz 118 0.345788 1 Fe gyzzz
40 -0.342645 1 Fe dyz 155 0.298417 2 S dyz
64 0.242761 1 Fe fxyz 149 -0.192502 2 S dyz
Vector 99 Occ=0.000000D+00 E= 2.427460D+00
MO Center= -6.3D-01, 3.8D-13, -4.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.102340 1 Fe fxxz 71 1.921720 1 Fe fxxy
20 -1.691987 1 Fe pz 17 1.654682 1 Fe pz
82 1.605545 1 Fe fxxz 19 1.546622 1 Fe py
16 -1.512522 1 Fe py 81 -1.467607 1 Fe fxxy
107 -0.673267 1 Fe gxxxz 106 0.615424 1 Fe gxxxy
Vector 100 Occ=0.000000D+00 E= 2.427460D+00
MO Center= -6.3D-01, 3.7D-13, 3.6D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.102340 1 Fe fxxy 72 1.921720 1 Fe fxxz
19 1.691987 1 Fe py 16 -1.654682 1 Fe py
81 -1.605545 1 Fe fxxy 20 1.546622 1 Fe pz
17 -1.512522 1 Fe pz 82 -1.467607 1 Fe fxxz
106 0.673267 1 Fe gxxxy 107 0.615424 1 Fe gxxxz
Vector 101 Occ=0.000000D+00 E= 2.494939D+00
MO Center= -7.1D-01, -3.7D-13, -1.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.655115 1 Fe px 18 -6.293831 1 Fe px
125 -2.387556 2 S s 73 1.796734 1 Fe fxyy
75 1.796734 1 Fe fxzz 83 -1.687387 1 Fe fxyy
85 -1.687387 1 Fe fxzz 30 -1.483954 1 Fe dxx
48 1.407462 1 Fe dxx 36 -1.395953 1 Fe dxx
Vector 102 Occ=0.000000D+00 E= 2.991072D+00
MO Center= -7.4D-01, -3.7D-14, -2.0D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.110174 1 Fe gyyyz 118 -3.110174 1 Fe gyzzz
101 -0.307465 1 Fe gyyyz 103 0.307465 1 Fe gyzzz
Vector 103 Occ=0.000000D+00 E= 2.991072D+00
MO Center= -7.4D-01, -3.7D-14, -2.0D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.663784 1 Fe gyyzz 115 -0.778282 1 Fe gyyyy
119 -0.778282 1 Fe gzzzz 102 -0.461395 1 Fe gyyzz
100 0.076767 1 Fe gyyyy 104 0.076767 1 Fe gzzzz
4 -0.045312 1 Fe s
Vector 104 Occ=0.000000D+00 E= 3.005663D+00
MO Center= -7.3D-01, 5.5D-14, -9.4D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.040718 1 Fe gxyzz 112 -2.658764 1 Fe gxyyz
111 -2.013579 1 Fe gxyyy 114 0.886258 1 Fe gxzzz
98 -0.605391 1 Fe gxyzz 97 0.266457 1 Fe gxyyz
96 0.201796 1 Fe gxyyy 99 -0.088819 1 Fe gxzzz
78 0.059901 1 Fe fyzz 77 -0.026365 1 Fe fyyz
Vector 105 Occ=0.000000D+00 E= 3.005663D+00
MO Center= -7.3D-01, 5.6D-14, -9.5D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.040718 1 Fe gxyyz 113 2.658764 1 Fe gxyzz
114 -2.013579 1 Fe gxzzz 111 -0.886258 1 Fe gxyyy
97 -0.605391 1 Fe gxyyz 98 -0.266457 1 Fe gxyzz
99 0.201796 1 Fe gxzzz 96 0.088819 1 Fe gxyyy
77 0.059901 1 Fe fyyz 78 0.026365 1 Fe fyzz
Vector 106 Occ=0.000000D+00 E= 3.019594D+00
MO Center= -7.1D-01, 4.1D-14, -8.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.125916 1 Fe gxxyz 116 -1.122570 1 Fe gyyyz
118 -1.122570 1 Fe gyzzz 94 -0.697227 1 Fe gxxyz
155 -0.213035 2 S dyz 84 0.140108 1 Fe fxyz
101 0.129103 1 Fe gyyyz 103 0.129103 1 Fe gyzzz
149 0.129080 2 S dyz 34 -0.076489 1 Fe dyz
Vector 107 Occ=0.000000D+00 E= 3.019594D+00
MO Center= -7.1D-01, 3.9D-14, -8.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.562959 1 Fe gxxyy 110 -3.562959 1 Fe gxxzz
115 -0.561285 1 Fe gyyyy 119 0.561285 1 Fe gzzzz
93 -0.348615 1 Fe gxxyy 95 0.348615 1 Fe gxxzz
154 -0.106518 2 S dyy 156 0.106518 2 S dzz
83 0.070053 1 Fe fxyy 85 -0.070053 1 Fe fxzz
Vector 108 Occ=0.000000D+00 E= 3.112476D+00
MO Center= -7.0D-01, 2.0D-13, -7.8D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 43.856294 1 Fe py 16 -36.294027 1 Fe py
86 -3.867995 1 Fe fyyy 88 -3.867996 1 Fe fyzz
81 -2.962277 1 Fe fxxy 71 -2.595104 1 Fe fxxy
13 2.570137 1 Fe py 106 2.364210 1 Fe gxxxy
111 -2.228597 1 Fe gxyyy 113 -2.228606 1 Fe gxyzz
Vector 109 Occ=0.000000D+00 E= 3.112476D+00
MO Center= -7.0D-01, 1.6D-15, -2.2D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 43.856294 1 Fe pz 17 -36.294027 1 Fe pz
87 -3.867996 1 Fe fyyz 89 -3.867995 1 Fe fzzz
82 -2.962277 1 Fe fxxz 72 -2.595104 1 Fe fxxz
14 2.570137 1 Fe pz 107 2.364210 1 Fe gxxxz
112 -2.228606 1 Fe gxyyz 114 -2.228597 1 Fe gxzzz
Vector 110 Occ=0.000000D+00 E= 3.156591D+00
MO Center= -7.4D-01, 1.6D-13, 2.4D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 56.803850 1 Fe py 16 -47.402106 1 Fe py
81 -5.413108 1 Fe fxxy 86 -4.660167 1 Fe fyyy
88 -4.660167 1 Fe fyzz 13 3.144452 1 Fe py
76 -2.776880 1 Fe fyyy 78 -2.776880 1 Fe fyzz
22 -2.706835 1 Fe py 71 -2.450756 1 Fe fxxy
Vector 111 Occ=0.000000D+00 E= 3.156591D+00
MO Center= -7.4D-01, 1.5D-14, -4.2D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 56.803850 1 Fe pz 17 -47.402106 1 Fe pz
82 -5.413108 1 Fe fxxz 87 -4.660167 1 Fe fyyz
89 -4.660167 1 Fe fzzz 14 3.144452 1 Fe pz
77 -2.776880 1 Fe fyyz 79 -2.776880 1 Fe fzzz
23 -2.706835 1 Fe pz 72 -2.450756 1 Fe fxxz
Vector 112 Occ=0.000000D+00 E= 3.247323D+00
MO Center= -6.7D-01, 4.0D-14, 1.7D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 70.141073 1 Fe px 15 -57.443526 1 Fe px
80 -6.981445 1 Fe fxxx 83 -6.375292 1 Fe fxyy
85 -6.375292 1 Fe fxzz 12 4.113593 1 Fe px
21 -3.513175 1 Fe px 70 -3.480488 1 Fe fxxx
7 -3.458215 1 Fe s 73 -3.370835 1 Fe fxyy
Vector 113 Occ=0.000000D+00 E= 3.486991D+00
MO Center= -3.0D-01, 4.5D-14, -3.3D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.653492 1 Fe px 15 -6.885210 1 Fe px
7 -4.347760 1 Fe s 132 4.141622 2 S s
108 4.062859 1 Fe gxxyy 110 4.062859 1 Fe gxxzz
80 -3.729877 1 Fe fxxx 125 -3.132825 2 S s
151 3.119938 2 S dxx 30 -2.853959 1 Fe dxx
Vector 114 Occ=0.000000D+00 E= 3.842219D+00
MO Center= 9.4D-01, 1.2D-14, -1.7D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.928375 1 Fe px 125 -10.160829 2 S s
124 -7.231924 2 S s 15 -7.169984 1 Fe px
132 6.441706 2 S s 7 -5.656029 1 Fe s
154 3.697917 2 S dyy 156 3.697917 2 S dzz
151 3.232484 2 S dxx 123 3.080685 2 S s
Vector 115 Occ=0.000000D+00 E= 4.924100D+00
MO Center= -7.7D-01, -7.4D-14, 7.9D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.335069 1 Fe s 36 8.362043 1 Fe dxx
39 7.874504 1 Fe dyy 41 7.874504 1 Fe dzz
30 7.619984 1 Fe dxx 33 7.151154 1 Fe dyy
35 7.151154 1 Fe dzz 48 5.323982 1 Fe dxx
51 5.151218 1 Fe dyy 53 5.151218 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.461213D+00
MO Center= -7.4D-01, 3.1D-14, 1.3D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.412108 1 Fe gyyyz 118 3.412108 1 Fe gyzzz
109 3.379725 1 Fe gxxyz 34 -2.721215 1 Fe dyz
40 -2.056770 1 Fe dyz 46 2.046477 1 Fe dyz
52 0.534708 1 Fe dyz 101 -0.273315 1 Fe gyyyz
103 -0.273315 1 Fe gyzzz 94 -0.223304 1 Fe gxxyz
Vector 117 Occ=0.000000D+00 E= 6.461215D+00
MO Center= -7.4D-01, 3.2D-14, 1.3D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.706053 1 Fe gyyyy 119 -1.706053 1 Fe gzzzz
108 1.689861 1 Fe gxxyy 110 -1.689861 1 Fe gxxzz
33 -1.360606 1 Fe dyy 35 1.360606 1 Fe dzz
39 -1.028385 1 Fe dyy 41 1.028385 1 Fe dzz
45 1.023237 1 Fe dyy 47 -1.023237 1 Fe dzz
Vector 118 Occ=0.000000D+00 E= 6.514938D+00
MO Center= -7.4D-01, 2.6D-14, 8.0D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.521164 1 Fe gxyyy 113 3.521164 1 Fe gxyzz
106 3.407740 1 Fe gxxxy 31 -2.859677 1 Fe dxy
37 -2.225108 1 Fe dxy 43 1.981547 1 Fe dxy
19 0.725368 1 Fe py 49 0.605505 1 Fe dxy
16 -0.566233 1 Fe py 112 -0.356229 1 Fe gxyyz
Vector 119 Occ=0.000000D+00 E= 6.514938D+00
MO Center= -7.4D-01, 3.1D-14, 1.8D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.521164 1 Fe gxyyz 114 3.521164 1 Fe gxzzz
107 3.407740 1 Fe gxxxz 32 -2.859677 1 Fe dxz
38 -2.225108 1 Fe dxz 44 1.981547 1 Fe dxz
20 0.725368 1 Fe pz 50 0.605505 1 Fe dxz
17 -0.566233 1 Fe pz 111 0.356229 1 Fe gxyyy
Vector 120 Occ=0.000000D+00 E= 6.582915D+00
MO Center= -7.0D-01, -1.3D-16, 2.6D-14, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.594771 1 Fe px 105 -2.354673 1 Fe gxxxx
18 -2.325224 1 Fe px 30 2.256785 1 Fe dxx
117 2.173314 1 Fe gyyzz 36 1.892073 1 Fe dxx
108 -1.575605 1 Fe gxxyy 110 -1.575605 1 Fe gxxzz
132 1.445056 2 S s 7 -1.300980 1 Fe s
Vector 121 Occ=0.000000D+00 E= 7.030280D+00
MO Center= -7.4D-01, -1.1D-13, -1.3D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.568008 1 Fe py 13 9.726084 1 Fe py
71 -8.092063 1 Fe fxxy 76 -8.101696 1 Fe fyyy
78 -8.101695 1 Fe fyzz 22 6.915461 1 Fe py
81 -4.959501 1 Fe fxxy 86 -4.927129 1 Fe fyyy
88 -4.927129 1 Fe fyzz 16 1.327942 1 Fe py
Vector 122 Occ=0.000000D+00 E= 7.030280D+00
MO Center= -7.4D-01, -4.2D-14, -2.9D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.568008 1 Fe pz 14 9.726084 1 Fe pz
72 -8.092063 1 Fe fxxz 77 -8.101695 1 Fe fyyz
79 -8.101696 1 Fe fzzz 23 6.915461 1 Fe pz
82 -4.959501 1 Fe fxxz 87 -4.927129 1 Fe fyyz
89 -4.927129 1 Fe fzzz 17 1.327942 1 Fe pz
Vector 123 Occ=0.000000D+00 E= 7.146207D+00
MO Center= -7.8D-01, 8.4D-14, -5.5D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.344087 1 Fe px 12 10.223614 1 Fe px
70 -8.373617 1 Fe fxxx 73 -8.360608 1 Fe fxyy
75 -8.360608 1 Fe fxzz 21 6.768182 1 Fe px
80 -5.662823 1 Fe fxxx 83 -5.567308 1 Fe fxyy
85 -5.567308 1 Fe fxzz 7 -2.313323 1 Fe s
Vector 124 Occ=0.000000D+00 E= 8.557069D+00
MO Center= -7.4D-01, 3.9D-14, 1.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.562851 1 Fe fyzz 78 -1.326736 1 Fe fyzz
66 -0.854262 1 Fe fyyy 88 0.519648 1 Fe fyzz
76 0.442231 1 Fe fyyy 86 -0.173211 1 Fe fyyy
67 -0.056694 1 Fe fyyz 98 -0.039421 1 Fe gxyzz
77 0.029349 1 Fe fyyz
Vector 125 Occ=0.000000D+00 E= 8.557069D+00
MO Center= -7.4D-01, 3.9D-14, 1.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.562851 1 Fe fyyz 77 -1.326736 1 Fe fyyz
69 -0.854262 1 Fe fzzz 87 0.519648 1 Fe fyyz
79 0.442231 1 Fe fzzz 89 -0.173211 1 Fe fzzz
68 0.056694 1 Fe fyzz 97 -0.039421 1 Fe gxyyz
78 -0.029349 1 Fe fyzz
Vector 126 Occ=0.000000D+00 E= 8.605800D+00
MO Center= -7.4D-01, 2.7D-14, 5.8D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094104 1 Fe fxyy 65 -2.094104 1 Fe fxzz
73 -1.090646 1 Fe fxyy 75 1.090646 1 Fe fxzz
83 0.445028 1 Fe fxyy 85 -0.445028 1 Fe fxzz
154 -0.032425 2 S dyy 156 0.032425 2 S dzz
Vector 127 Occ=0.000000D+00 E= 8.605804D+00
MO Center= -7.4D-01, 2.6D-14, 5.9D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.188208 1 Fe fxyz 74 -2.181291 1 Fe fxyz
84 0.890057 1 Fe fxyz 155 -0.064850 2 S dyz
94 0.026662 1 Fe gxxyz
Vector 128 Occ=0.000000D+00 E= 8.640486D+00
MO Center= -7.3D-01, 2.2D-14, 4.1D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.591255 1 Fe fxxy 71 -1.428568 1 Fe fxxy
81 0.716004 1 Fe fxxy 66 -0.654073 1 Fe fyyy
68 -0.653989 1 Fe fyzz 62 -0.528062 1 Fe fxxz
76 0.333466 1 Fe fyyy 78 0.333423 1 Fe fyzz
72 0.291123 1 Fe fxxz 16 0.270172 1 Fe py
Vector 129 Occ=0.000000D+00 E= 8.640486D+00
MO Center= -7.3D-01, 1.3D-14, 7.4D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.591255 1 Fe fxxz 72 -1.428568 1 Fe fxxz
82 0.716004 1 Fe fxxz 67 -0.653989 1 Fe fyyz
69 -0.654073 1 Fe fzzz 61 0.528062 1 Fe fxxy
77 0.333423 1 Fe fyyz 79 0.333466 1 Fe fzzz
71 -0.291123 1 Fe fxxy 17 0.270172 1 Fe pz
Vector 130 Occ=0.000000D+00 E= 8.683998D+00
MO Center= -7.2D-01, -1.5D-14, 1.1D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.244500 1 Fe px 18 -1.835414 1 Fe px
63 -1.628597 1 Fe fxyy 65 -1.628597 1 Fe fxzz
60 1.079846 1 Fe fxxx 73 0.935406 1 Fe fxyy
75 0.935406 1 Fe fxzz 132 -0.768151 2 S s
70 -0.609970 1 Fe fxxx 7 0.603738 1 Fe s
Vector 131 Occ=0.000000D+00 E= 9.286881D+00
MO Center= -7.4D-01, -4.6D-14, -1.2D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.221021 1 Fe gyyzz 117 -2.385820 1 Fe gyyzz
100 -0.869693 1 Fe gyyyy 104 -0.869693 1 Fe gzzzz
115 0.398685 1 Fe gyyyy 119 0.398685 1 Fe gzzzz
4 0.039400 1 Fe s
Vector 132 Occ=0.000000D+00 E= 9.286882D+00
MO Center= -7.4D-01, -4.6D-14, -1.2D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.480204 1 Fe gyyyz 103 -3.480204 1 Fe gyzzz
116 -1.591595 1 Fe gyyyz 118 1.591595 1 Fe gyzzz
Vector 133 Occ=0.000000D+00 E= 9.320837D+00
MO Center= -7.4D-01, -2.1D-14, -6.2D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.380713 1 Fe gxyzz 113 -3.367527 1 Fe gxyzz
96 -2.460892 1 Fe gxyyy 111 1.122842 1 Fe gxyyy
97 0.085231 1 Fe gxyyz 112 -0.038888 1 Fe gxyyz
99 -0.028418 1 Fe gxzzz
Vector 134 Occ=0.000000D+00 E= 9.320837D+00
MO Center= -7.4D-01, -2.1D-14, -6.2D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.380713 1 Fe gxyyz 112 -3.367527 1 Fe gxyyz
99 -2.460892 1 Fe gxzzz 114 1.122842 1 Fe gxzzz
98 -0.085231 1 Fe gxyzz 113 0.038888 1 Fe gxyzz
96 0.028418 1 Fe gxyyy
Vector 135 Occ=0.000000D+00 E= 9.336096D+00
MO Center= -7.4D-01, -5.6D-15, -6.1D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.891402 1 Fe gxxyz 109 -3.640092 1 Fe gxxyz
101 -1.320916 1 Fe gyyyz 103 -1.320916 1 Fe gyzzz
116 0.580145 1 Fe gyyyz 118 0.580145 1 Fe gyzzz
155 0.063042 2 S dyz 84 -0.048684 1 Fe fxyz
74 0.034840 1 Fe fxyz 34 0.028443 1 Fe dyz
Vector 136 Occ=0.000000D+00 E= 9.336129D+00
MO Center= -7.4D-01, -6.3D-15, -6.2D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.945699 1 Fe gxxyy 95 -3.945699 1 Fe gxxzz
108 -1.820046 1 Fe gxxyy 110 1.820046 1 Fe gxxzz
100 -0.660460 1 Fe gyyyy 104 0.660460 1 Fe gzzzz
115 0.290070 1 Fe gyyyy 119 -0.290070 1 Fe gzzzz
154 0.031521 2 S dyy 156 -0.031521 2 S dzz
Vector 137 Occ=0.000000D+00 E= 9.392462D+00
MO Center= -7.4D-01, -1.8D-14, -7.8D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.668773 1 Fe gxxxy 96 -2.828729 1 Fe gxyyy
98 -2.830418 1 Fe gxyzz 106 -1.698756 1 Fe gxxxy
111 1.423519 1 Fe gxyyy 113 1.424288 1 Fe gxyzz
19 0.774888 1 Fe py 16 -0.680566 1 Fe py
92 -0.431719 1 Fe gxxxz 81 -0.389926 1 Fe fxxy
Vector 138 Occ=0.000000D+00 E= 9.392462D+00
MO Center= -7.4D-01, -1.8D-14, -7.4D-14, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.668773 1 Fe gxxxz 97 -2.830418 1 Fe gxyyz
99 -2.828729 1 Fe gxzzz 107 -1.698756 1 Fe gxxxz
112 1.424288 1 Fe gxyyz 114 1.423519 1 Fe gxzzz
20 0.774888 1 Fe pz 17 -0.680566 1 Fe pz
91 0.431719 1 Fe gxxxy 82 -0.389926 1 Fe fxxz
Vector 139 Occ=0.000000D+00 E= 9.579263D+00
MO Center= -7.4D-01, -1.8D-14, -3.4D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.758876 1 Fe gxxyy 95 3.758876 1 Fe gxxzz
108 -2.389043 1 Fe gxxyy 110 -2.389043 1 Fe gxxzz
15 2.353583 1 Fe px 18 -2.013550 1 Fe px
80 1.134950 1 Fe fxxx 139 1.117780 2 S px
90 -1.112036 1 Fe gxxxx 36 1.056820 1 Fe dxx
Vector 140 Occ=0.000000D+00 E= 1.099591D+01
MO Center= -7.5D-01, -4.8D-14, -5.1D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.962273 1 Fe s 3 8.037733 1 Fe s
48 7.021292 1 Fe dxx 51 6.913634 1 Fe dyy
53 6.913634 1 Fe dzz 102 -6.347911 1 Fe gyyzz
93 -6.197697 1 Fe gxxyy 95 -6.197697 1 Fe gxxzz
108 -5.801172 1 Fe gxxyy 110 -5.801172 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.215901D+01
MO Center= 1.3D+00, 1.3D-15, 2.2D-15, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.192738 2 S s 125 4.761613 2 S s
132 -3.299001 2 S s 122 -3.192470 2 S s
7 2.711775 1 Fe s 145 -2.501716 2 S dxx
148 -2.502463 2 S dyy 150 -2.502463 2 S dzz
151 -2.016430 2 S dxx 154 -2.002685 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.716860D+01
MO Center= 1.3D+00, -2.6D-15, -4.2D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.184874 2 S pz 128 -1.042455 2 S pz
138 -0.826861 2 S pz 130 0.701567 2 S py
127 -0.617240 2 S py 141 0.536806 2 S pz
44 -0.502885 1 Fe dxz 137 -0.489587 2 S py
32 0.462693 1 Fe dxz 97 -0.381945 1 Fe gxyyz
Vector 143 Occ=0.000000D+00 E= 1.716860D+01
MO Center= 1.3D+00, 2.9D-15, -1.3D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.184874 2 S py 127 -1.042455 2 S py
137 -0.826861 2 S py 131 -0.701567 2 S pz
128 0.617240 2 S pz 140 0.536806 2 S py
43 -0.502885 1 Fe dxy 138 0.489587 2 S pz
31 0.462693 1 Fe dxy 96 -0.381945 1 Fe gxyyy
Vector 144 Occ=0.000000D+00 E= 1.738884D+01
MO Center= 1.2D+00, 1.4D-16, -3.3D-16, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.423566 1 Fe dxx 42 -2.465170 1 Fe dxx
3 -2.000823 1 Fe s 5 -1.873399 1 Fe s
90 -1.709709 1 Fe gxxxx 15 -1.404462 1 Fe px
129 -1.358872 2 S px 7 -1.279641 1 Fe s
102 1.269329 1 Fe gyyzz 105 -1.243517 1 Fe gxxxx
Vector 145 Occ=0.000000D+00 E= 1.821001D+01
MO Center= -7.5D-01, 5.2D-14, 4.1D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.350168 1 Fe py 13 9.258378 1 Fe py
71 -4.394744 1 Fe fxxy 76 -4.397732 1 Fe fyyy
78 -4.397732 1 Fe fyzz 16 -4.232875 1 Fe py
61 -3.271628 1 Fe fxxy 66 -3.267807 1 Fe fyyy
68 -3.267807 1 Fe fyzz 22 2.507529 1 Fe py
Vector 146 Occ=0.000000D+00 E= 1.821001D+01
MO Center= -7.5D-01, 1.6D-14, 8.8D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.350168 1 Fe pz 14 9.258378 1 Fe pz
72 -4.394744 1 Fe fxxz 77 -4.397732 1 Fe fyyz
79 -4.397732 1 Fe fzzz 17 -4.232875 1 Fe pz
62 -3.271628 1 Fe fxxz 67 -3.267807 1 Fe fyyz
69 -3.267807 1 Fe fzzz 23 2.507529 1 Fe pz
Vector 147 Occ=0.000000D+00 E= 1.830461D+01
MO Center= -7.5D-01, 2.8D-14, 2.8D-14, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.072739 1 Fe px 12 9.502162 1 Fe px
70 -4.553750 1 Fe fxxx 73 -4.530525 1 Fe fxyy
75 -4.530525 1 Fe fxzz 15 -4.247557 1 Fe px
60 -3.258325 1 Fe fxxx 63 -3.261556 1 Fe fxyy
65 -3.261556 1 Fe fxzz 83 -2.731694 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.869272D+01
MO Center= -7.4D-01, -2.2D-14, -5.1D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.004421 1 Fe dyz 46 -14.870280 1 Fe dyz
94 -12.013921 1 Fe gxxyz 101 -12.008022 1 Fe gyyyz
103 -12.008022 1 Fe gyzzz 109 -9.590952 1 Fe gxxyz
116 -9.596551 1 Fe gyyyz 118 -9.596551 1 Fe gyzzz
40 -2.277351 1 Fe dyz 52 -0.665745 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.869272D+01
MO Center= -7.4D-01, -2.5D-14, -5.1D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.002211 1 Fe dyy 35 -9.002211 1 Fe dzz
45 -7.435140 1 Fe dyy 47 7.435140 1 Fe dzz
93 -6.006962 1 Fe gxxyy 95 6.006962 1 Fe gxxzz
100 -6.004011 1 Fe gyyyy 104 6.004011 1 Fe gzzzz
108 -4.795475 1 Fe gxxyy 110 4.795475 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.882335D+01
MO Center= -7.3D-01, 1.9D-14, 4.7D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.251570 1 Fe dxy 43 -14.857635 1 Fe dxy
91 -12.087666 1 Fe gxxxy 96 -12.012550 1 Fe gxyyy
98 -12.012549 1 Fe gxyzz 111 -9.790957 1 Fe gxyyy
113 -9.790958 1 Fe gxyzz 106 -9.667199 1 Fe gxxxy
37 -2.061411 1 Fe dxy 19 -1.138342 1 Fe py
Vector 151 Occ=0.000000D+00 E= 1.882335D+01
MO Center= -7.3D-01, 7.8D-15, -2.6D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.251570 1 Fe dxz 44 -14.857635 1 Fe dxz
92 -12.087666 1 Fe gxxxz 97 -12.012549 1 Fe gxyyz
99 -12.012550 1 Fe gxzzz 112 -9.790958 1 Fe gxyyz
114 -9.790957 1 Fe gxzzz 107 -9.667199 1 Fe gxxxz
38 -2.061411 1 Fe dxz 20 -1.138342 1 Fe pz
Vector 152 Occ=0.000000D+00 E= 1.903874D+01
MO Center= -7.6D-01, -6.1D-14, -4.3D-14, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.284662 1 Fe s 5 26.944796 1 Fe s
33 -26.850244 1 Fe dyy 35 -26.850244 1 Fe dzz
30 -23.649015 1 Fe dxx 6 17.873026 1 Fe s
7 12.542560 1 Fe s 45 11.940246 1 Fe dyy
47 11.940246 1 Fe dzz 4 -9.814998 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.937125D+01
MO Center= -5.7D-01, 1.1D-14, -8.2D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 16.120766 1 Fe dxx 42 -10.417893 1 Fe dxx
90 -7.505690 1 Fe gxxxx 3 -7.117806 1 Fe s
105 -6.661054 1 Fe gxxxx 18 -5.433483 1 Fe px
102 5.317862 1 Fe gyyzz 108 -4.900862 1 Fe gxxyy
110 -4.900862 1 Fe gxxzz 93 -4.677787 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.122740D+01
MO Center= -7.4D-01, -1.0D-15, 7.9D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.188969 1 Fe s 30 -44.343351 1 Fe dxx
33 -44.050718 1 Fe dyy 35 -44.050718 1 Fe dzz
5 36.214905 1 Fe s 2 29.186064 1 Fe s
4 -24.392429 1 Fe s 6 20.311120 1 Fe s
7 16.297133 1 Fe s 51 12.102214 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946168D+02
MO Center= 1.3D+00, -1.2D-16, 1.1D-16, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950271 2 S s 122 -1.741388 2 S s
120 -1.553792 2 S s 124 1.182434 2 S s
125 1.108581 2 S s 123 0.841204 2 S s
132 -0.785635 2 S s 7 0.695038 1 Fe s
145 -0.603644 2 S dxx 148 -0.603556 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566797D+02
MO Center= -7.4D-01, 4.9D-18, 9.6D-18, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987079 1 Fe s 2 -0.166781 1 Fe s
3 0.030587 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926200D+01
MO Center= 1.3D+00, 3.1D-16, 3.4D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654062 2 S s 120 0.411127 2 S s
Vector 3 Occ=1.000000D+00 E=-3.039000D+01
MO Center= -7.4D-01, 5.3D-15, 9.2D-15, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.978533 1 Fe s 1 0.178934 1 Fe s
5 0.054776 1 Fe s 4 -0.050676 1 Fe s
3 0.025440 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.622545D+01
MO Center= -7.4D-01, -1.5D-14, -3.2D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.995163 1 Fe py 11 0.094377 1 Fe pz
16 -0.027146 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.622545D+01
MO Center= -7.4D-01, -1.1D-15, -1.1D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.995163 1 Fe pz 10 -0.094377 1 Fe py
17 -0.027146 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.621858D+01
MO Center= -7.4D-01, -2.4D-15, -2.2D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.999594 1 Fe px 15 -0.026298 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.242816D+00
MO Center= 1.3D+00, 1.3D-14, 4.6D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588099 2 S s 122 0.523652 2 S s
121 -0.321369 2 S s 120 -0.119623 2 S s
124 0.029522 2 S s 125 0.026601 2 S s
Vector 8 Occ=1.000000D+00 E=-6.176350D+00
MO Center= 1.3D+00, -1.9D-15, 1.9D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.709055 2 S px 126 0.377265 2 S px
136 0.057773 2 S px
Vector 9 Occ=1.000000D+00 E=-6.172538D+00
MO Center= 1.3D+00, -6.4D-14, -6.5D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.504530 2 S pz 130 0.499052 2 S py
128 0.267906 2 S pz 127 0.264997 2 S py
138 0.040291 2 S pz 137 0.039854 2 S py
Vector 10 Occ=1.000000D+00 E=-6.172538D+00
MO Center= 1.3D+00, -2.0D-14, 1.5D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.504530 2 S py 131 -0.499052 2 S pz
127 0.267906 2 S py 128 -0.264997 2 S pz
137 0.040291 2 S py 138 -0.039854 2 S pz
Vector 11 Occ=1.000000D+00 E=-3.710422D+00
MO Center= -7.4D-01, 2.3D-14, 1.5D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.829783 1 Fe s 4 -0.236656 1 Fe s
6 -0.085560 1 Fe s 33 0.073258 1 Fe dyy
35 0.073258 1 Fe dzz 30 0.065719 1 Fe dxx
5 0.055056 1 Fe s 2 -0.049314 1 Fe s
48 0.038415 1 Fe dxx 51 0.036870 1 Fe dyy
Vector 12 Occ=1.000000D+00 E=-2.460204D+00
MO Center= -7.3D-01, 1.8D-13, 2.3D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.010785 1 Fe px 18 0.269805 1 Fe px
15 -0.235596 1 Fe px
Vector 13 Occ=1.000000D+00 E=-2.458741D+00
MO Center= -7.4D-01, -1.8D-13, -3.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.889826 1 Fe pz 13 0.478105 1 Fe py
20 0.179313 1 Fe pz 17 -0.163358 1 Fe pz
19 0.096345 1 Fe py 16 -0.087772 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.458741D+00
MO Center= -7.4D-01, -7.4D-14, -1.3D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.889826 1 Fe py 14 -0.478105 1 Fe pz
19 0.179313 1 Fe py 16 -0.163358 1 Fe py
20 -0.096345 1 Fe pz 17 0.087772 1 Fe pz
Vector 15 Occ=1.000000D+00 E=-8.893246D-01
MO Center= 1.1D+00, -4.9D-13, -1.7D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.672613 2 S s 123 -0.349210 2 S s
125 0.261255 2 S s 18 0.216876 1 Fe px
122 -0.217553 2 S s 15 -0.144904 1 Fe px
30 0.142565 1 Fe dxx 121 0.100578 2 S s
151 0.076446 2 S dxx 3 -0.075751 1 Fe s
Vector 16 Occ=1.000000D+00 E=-5.473749D-01
MO Center= 1.0D+00, 1.2D-13, -6.9D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.465836 2 S px 18 -0.392532 1 Fe px
30 -0.394023 1 Fe dxx 136 0.258044 2 S px
15 0.253214 1 Fe px 125 0.236684 2 S s
124 0.185058 2 S s 129 -0.177567 2 S px
142 0.145647 2 S px 33 0.128026 1 Fe dyy
Vector 17 Occ=1.000000D+00 E=-5.175333D-01
MO Center= -4.7D-02, 5.2D-13, 7.9D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.089898 1 Fe dxz 31 0.786841 1 Fe dxy
141 0.255994 2 S pz 140 0.184812 2 S py
138 0.125399 2 S pz 50 0.118429 1 Fe dxz
38 0.113445 1 Fe dxz 144 0.092009 2 S pz
137 0.090530 2 S py 131 -0.089368 2 S pz
Vector 18 Occ=1.000000D+00 E=-5.175333D-01
MO Center= -4.7D-02, -1.8D-13, 7.0D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.089898 1 Fe dxy 32 -0.786841 1 Fe dxz
140 0.255994 2 S py 141 -0.184812 2 S pz
137 0.125399 2 S py 49 0.118429 1 Fe dxy
37 0.113445 1 Fe dxy 143 0.092009 2 S py
138 -0.090530 2 S pz 130 -0.089368 2 S py
Vector 19 Occ=0.000000D+00 E=-3.554522D-01
MO Center= 4.3D-01, -2.7D-12, -2.6D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.769958 1 Fe dxy 32 0.688452 1 Fe dxz
140 -0.345550 2 S py 141 -0.308971 2 S pz
143 -0.228695 2 S py 144 -0.204486 2 S pz
137 -0.161676 2 S py 138 -0.144561 2 S pz
130 0.113190 2 S py 16 -0.107181 1 Fe py
Vector 20 Occ=0.000000D+00 E=-3.554522D-01
MO Center= 4.3D-01, 3.3D-13, -1.2D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.769958 1 Fe dxz 31 -0.688452 1 Fe dxy
141 -0.345550 2 S pz 140 0.308971 2 S py
144 -0.228695 2 S pz 143 0.204486 2 S py
138 -0.161676 2 S pz 137 0.144561 2 S py
131 0.113190 2 S pz 17 -0.107181 1 Fe pz
Vector 21 Occ=0.000000D+00 E=-3.331480D-01
MO Center= -7.3D-01, 1.0D-13, 6.9D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.838928 1 Fe dyy 35 -0.838928 1 Fe dzz
51 0.115674 1 Fe dyy 53 -0.115674 1 Fe dzz
39 0.067448 1 Fe dyy 41 -0.067448 1 Fe dzz
45 0.031908 1 Fe dyy 47 -0.031908 1 Fe dzz
Vector 22 Occ=0.000000D+00 E=-3.331326D-01
MO Center= -7.3D-01, 2.3D-13, 7.0D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.677821 1 Fe dyz 52 0.231387 1 Fe dyz
40 0.134892 1 Fe dyz 46 0.063817 1 Fe dyz
109 0.032734 1 Fe gxxyz 155 0.032604 2 S dyz
Vector 23 Occ=0.000000D+00 E=-3.296314D-01
MO Center= -7.7D-01, 1.7D-12, 4.1D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.654859 1 Fe dxx 18 0.390920 1 Fe px
33 -0.336785 1 Fe dyy 35 -0.336785 1 Fe dzz
15 -0.310277 1 Fe px 4 -0.245191 1 Fe s
5 -0.230900 1 Fe s 6 0.163908 1 Fe s
3 0.119713 1 Fe s 132 -0.116718 2 S s
Vector 24 Occ=0.000000D+00 E=-2.821024D-01
MO Center= -1.2D+00, -7.5D-13, -1.2D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.529054 1 Fe dxx 7 0.484177 1 Fe s
15 -0.453172 1 Fe px 132 -0.366065 2 S s
139 0.256291 2 S px 33 -0.238868 1 Fe dyy
35 -0.238868 1 Fe dzz 142 0.234814 2 S px
4 0.219200 1 Fe s 48 0.166921 1 Fe dxx
Vector 25 Occ=0.000000D+00 E=-1.739787D-01
MO Center= -7.8D-01, -1.3D-12, -2.7D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.909184 1 Fe py 17 -0.680684 1 Fe pz
25 0.423856 1 Fe py 19 -0.366012 1 Fe py
26 -0.317331 1 Fe pz 20 0.274024 1 Fe pz
143 -0.205850 2 S py 140 -0.192816 2 S py
144 0.154115 2 S pz 141 0.144356 2 S pz
Vector 26 Occ=0.000000D+00 E=-1.739787D-01
MO Center= -7.8D-01, -5.3D-12, -7.1D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.909184 1 Fe pz 16 0.680684 1 Fe py
26 0.423856 1 Fe pz 20 -0.366012 1 Fe pz
25 0.317331 1 Fe py 19 -0.274024 1 Fe py
144 -0.205850 2 S pz 141 -0.192816 2 S pz
143 -0.154115 2 S py 140 -0.144356 2 S py
Vector 27 Occ=0.000000D+00 E=-1.139567D-01
MO Center= 8.6D-01, -5.8D-11, -5.8D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.686212 1 Fe px 7 0.659721 1 Fe s
8 0.582724 1 Fe s 125 -0.389532 2 S s
15 0.327078 1 Fe px 27 0.307007 1 Fe px
132 -0.300662 2 S s 124 -0.245537 2 S s
30 0.222849 1 Fe dxx 18 -0.169965 1 Fe px
Vector 28 Occ=0.000000D+00 E=-9.274570D-02
MO Center= -3.0D+00, -3.4D-11, -3.3D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.224168 1 Fe s 7 -0.941895 1 Fe s
132 0.864669 2 S s 24 -0.522155 1 Fe px
27 -0.430780 1 Fe px 4 -0.360247 1 Fe s
133 -0.337057 2 S px 5 -0.324958 1 Fe s
6 0.208498 1 Fe s 142 -0.209292 2 S px
Vector 29 Occ=0.000000D+00 E=-7.183544D-02
MO Center= 5.1D-02, -2.2D-11, -6.9D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.007960 1 Fe py 16 -0.688250 1 Fe py
25 -0.370841 1 Fe py 134 0.352663 2 S py
19 0.334492 1 Fe py 29 0.191832 1 Fe pz
17 -0.130985 1 Fe pz 152 0.110042 2 S dxy
49 -0.072824 1 Fe dxy 26 -0.070577 1 Fe pz
Vector 30 Occ=0.000000D+00 E=-7.183544D-02
MO Center= 5.1D-02, -8.2D-11, -6.4D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.007960 1 Fe pz 17 -0.688250 1 Fe pz
26 -0.370841 1 Fe pz 135 0.352663 2 S pz
20 0.334492 1 Fe pz 28 -0.191832 1 Fe py
16 0.130985 1 Fe py 153 0.110042 2 S dxz
50 -0.072824 1 Fe dxz 25 0.070577 1 Fe py
Vector 31 Occ=0.000000D+00 E=-6.278754D-02
MO Center= -6.9D-01, 8.1D-11, 9.7D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.775051 1 Fe dyy 59 -0.775051 1 Fe dzz
33 -0.152791 1 Fe dyy 35 0.152791 1 Fe dzz
51 0.118985 1 Fe dyy 53 -0.118985 1 Fe dzz
154 0.064548 2 S dyy 156 -0.064548 2 S dzz
Vector 32 Occ=0.000000D+00 E=-6.278045D-02
MO Center= -6.9D-01, 7.1D-11, 8.0D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.550030 1 Fe dyz 34 -0.305645 1 Fe dyz
52 0.238075 1 Fe dyz 155 0.129102 2 S dyz
84 0.040151 1 Fe fxyz 149 0.031055 2 S dyz
40 0.029935 1 Fe dyz
Vector 33 Occ=0.000000D+00 E=-5.569645D-02
MO Center= 1.1D+00, -8.4D-11, -8.0D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.911031 1 Fe s 132 -6.829455 2 S s
24 2.958962 1 Fe px 133 2.062126 2 S px
57 -1.381548 1 Fe dyy 59 -1.381548 1 Fe dzz
8 0.952645 1 Fe s 54 0.902083 1 Fe dxx
4 0.569317 1 Fe s 27 0.471319 1 Fe px
Vector 34 Occ=0.000000D+00 E=-4.764187D-02
MO Center= -1.5D+00, 3.7D-13, -5.0D-13, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.515213 1 Fe dxz 55 1.379647 1 Fe dxy
26 -0.418069 1 Fe pz 25 0.380665 1 Fe py
144 0.289318 2 S pz 143 -0.263433 2 S py
29 0.220611 1 Fe pz 28 -0.200873 1 Fe py
17 -0.188635 1 Fe pz 16 0.171758 1 Fe py
Vector 35 Occ=0.000000D+00 E=-4.764187D-02
MO Center= -1.5D+00, 2.2D-11, 2.0D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.515213 1 Fe dxy 56 1.379647 1 Fe dxz
25 0.418069 1 Fe py 26 0.380665 1 Fe pz
143 -0.289318 2 S py 144 -0.263433 2 S pz
28 -0.220611 1 Fe py 29 -0.200873 1 Fe pz
16 0.188635 1 Fe py 17 0.171758 1 Fe pz
Vector 36 Occ=0.000000D+00 E=-3.362167D-02
MO Center= -1.5D+00, 1.0D-11, -2.9D-13, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.105641 1 Fe s 54 -2.635698 1 Fe dxx
57 -1.440363 1 Fe dyy 59 -1.440363 1 Fe dzz
15 0.919576 1 Fe px 133 0.889873 2 S px
7 0.730631 1 Fe s 27 -0.561994 1 Fe px
48 -0.541572 1 Fe dxx 18 -0.491224 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.181292D-02
MO Center= 5.1D-02, 6.1D-11, 5.2D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.098805 1 Fe s 132 -7.629544 2 S s
24 4.891282 1 Fe px 133 3.171174 2 S px
8 -1.733437 1 Fe s 27 -1.533768 1 Fe px
4 0.796376 1 Fe s 54 0.785108 1 Fe dxx
57 -0.545128 1 Fe dyy 59 -0.545128 1 Fe dzz
Vector 38 Occ=0.000000D+00 E=-8.518362D-03
MO Center= 7.2D-01, -1.0D-10, -2.9D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.182964 2 S py 55 -2.297591 1 Fe dxy
28 -1.105328 1 Fe py 135 0.905057 2 S pz
25 -0.868989 1 Fe py 56 -0.653306 1 Fe dxz
143 -0.628103 2 S py 16 -0.313437 1 Fe py
29 -0.314293 1 Fe pz 49 -0.292932 1 Fe dxy
Vector 39 Occ=0.000000D+00 E=-8.518362D-03
MO Center= 7.2D-01, 5.9D-12, -2.1D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 3.182964 2 S pz 56 -2.297591 1 Fe dxz
29 -1.105328 1 Fe pz 134 -0.905057 2 S py
26 -0.868989 1 Fe pz 55 0.653306 1 Fe dxy
144 -0.628103 2 S pz 17 -0.313437 1 Fe pz
28 0.314293 1 Fe py 50 -0.292932 1 Fe dxz
Vector 40 Occ=0.000000D+00 E=-1.059454D-03
MO Center= -3.8D-01, 8.3D-11, 5.3D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.937676 1 Fe s 133 -2.198989 2 S px
24 1.937845 1 Fe px 57 -1.532255 1 Fe dyy
59 -1.532255 1 Fe dzz 125 -1.206026 2 S s
15 -0.727818 1 Fe px 142 0.496032 2 S px
132 -0.488704 2 S s 51 -0.483417 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 3.848158D-02
MO Center= -3.8D-01, -1.1D-11, 1.9D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.792637 2 S s 7 -23.461695 1 Fe s
24 -11.614632 1 Fe px 133 -4.122327 2 S px
15 -3.854872 1 Fe px 54 -3.009678 1 Fe dxx
57 2.458730 1 Fe dyy 59 2.458730 1 Fe dzz
4 -2.312825 1 Fe s 18 2.211311 1 Fe px
Vector 42 Occ=0.000000D+00 E= 3.858164D-02
MO Center= -8.5D-02, -4.6D-11, -3.1D-11, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.248243 1 Fe py 25 -2.935141 1 Fe py
17 2.215974 1 Fe pz 26 -2.002374 1 Fe pz
134 1.773627 2 S py 19 -1.226318 1 Fe py
135 1.209981 2 S pz 55 -1.193125 1 Fe dxy
20 -0.836603 1 Fe pz 56 -0.813958 1 Fe dxz
Vector 43 Occ=0.000000D+00 E= 3.858164D-02
MO Center= -8.5D-02, 8.6D-11, -1.2D-10, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.248243 1 Fe pz 26 -2.935141 1 Fe pz
16 -2.215974 1 Fe py 25 2.002374 1 Fe py
135 1.773627 2 S pz 20 -1.226318 1 Fe pz
134 -1.209981 2 S py 56 -1.193125 1 Fe dxz
19 0.836603 1 Fe py 55 0.813958 1 Fe dxy
Vector 44 Occ=0.000000D+00 E= 8.375639D-02
MO Center= 2.7D-01, -2.3D-13, 9.8D-13, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.200267 1 Fe s 132 -12.698332 2 S s
24 6.025388 1 Fe px 133 5.331363 2 S px
57 -4.696550 1 Fe dyy 59 -4.696550 1 Fe dzz
8 3.627902 1 Fe s 54 -3.495390 1 Fe dxx
5 -2.734548 1 Fe s 48 -2.402850 1 Fe dxx
Vector 45 Occ=0.000000D+00 E= 9.900644D-02
MO Center= -5.1D-01, 2.8D-13, 4.2D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.185576 1 Fe dyz 58 -1.534080 1 Fe dyz
34 -0.938565 1 Fe dyz 40 -0.363301 1 Fe dyz
155 0.362625 2 S dyz 109 0.193179 1 Fe gxxyz
84 0.177800 1 Fe fxyz 116 0.172652 1 Fe gyyyz
118 0.172652 1 Fe gyzzz 149 0.090997 2 S dyz
Vector 46 Occ=0.000000D+00 E= 9.900848D-02
MO Center= -5.1D-01, 7.5D-13, 1.5D-12, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.092779 1 Fe dyy 53 -1.092779 1 Fe dzz
57 -0.767000 1 Fe dyy 59 0.767000 1 Fe dzz
33 -0.469275 1 Fe dyy 35 0.469275 1 Fe dzz
39 -0.181636 1 Fe dyy 41 0.181636 1 Fe dzz
154 0.181331 2 S dyy 156 -0.181331 2 S dzz
Vector 47 Occ=0.000000D+00 E= 1.059227D-01
MO Center= -3.5D-01, -6.2D-11, -7.0D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.715290 2 S s 7 -20.832592 1 Fe s
24 -14.035817 1 Fe px 133 -7.552763 2 S px
15 5.977452 1 Fe px 54 -4.019690 1 Fe dxx
8 3.408248 1 Fe s 18 -3.021611 1 Fe px
125 -3.021250 2 S s 4 -2.017106 1 Fe s
Vector 48 Occ=0.000000D+00 E= 1.075090D-01
MO Center= -9.4D-01, 3.8D-11, 3.5D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.988354 1 Fe dxy 49 1.871775 1 Fe dxy
56 -1.813625 1 Fe dxz 134 1.793830 2 S py
50 1.707291 1 Fe dxz 135 1.636195 2 S pz
143 -0.903697 2 S py 144 -0.824283 2 S pz
31 -0.657937 1 Fe dxy 25 -0.628948 1 Fe py
Vector 49 Occ=0.000000D+00 E= 1.075090D-01
MO Center= -9.4D-01, -7.8D-12, 8.5D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.988354 1 Fe dxz 50 -1.871775 1 Fe dxz
55 -1.813625 1 Fe dxy 135 -1.793830 2 S pz
49 1.707291 1 Fe dxy 134 1.636195 2 S py
144 0.903697 2 S pz 143 -0.824283 2 S py
32 0.657937 1 Fe dxz 26 0.628948 1 Fe pz
Vector 50 Occ=0.000000D+00 E= 1.713647D-01
MO Center= 2.0D-01, 9.8D-12, 7.1D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 24.184241 1 Fe s 132 -21.654353 2 S s
24 11.217539 1 Fe px 15 7.823583 1 Fe px
18 -5.505847 1 Fe px 125 -4.970665 2 S s
142 4.943283 2 S px 57 -3.445399 1 Fe dyy
59 -3.445399 1 Fe dzz 133 2.638783 2 S px
Vector 51 Occ=0.000000D+00 E= 2.067948D-01
MO Center= 1.4D+00, 3.4D-11, 4.1D-12, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -3.002056 2 S py 134 2.872083 2 S py
140 0.892808 2 S py 28 -0.550341 1 Fe py
55 -0.507975 1 Fe dxy 152 -0.411334 2 S dxy
81 0.353014 1 Fe fxxy 19 -0.300129 1 Fe py
144 -0.257779 2 S pz 25 -0.248066 1 Fe py
Vector 52 Occ=0.000000D+00 E= 2.067948D-01
MO Center= 1.4D+00, -9.8D-13, 2.6D-11, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -3.002056 2 S pz 135 2.872083 2 S pz
141 0.892808 2 S pz 29 -0.550341 1 Fe pz
56 -0.507975 1 Fe dxz 153 -0.411334 2 S dxz
82 0.353014 1 Fe fxxz 20 -0.300129 1 Fe pz
143 0.257779 2 S py 26 -0.248066 1 Fe pz
Vector 53 Occ=0.000000D+00 E= 2.437368D-01
MO Center= 7.2D-02, 6.3D-13, 5.0D-13, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.206213 2 S s 15 -10.988999 1 Fe px
7 -9.645416 1 Fe s 18 6.625225 1 Fe px
24 -5.203730 1 Fe px 133 -4.292961 2 S px
48 -3.581160 1 Fe dxx 4 -1.731891 1 Fe s
8 1.338222 1 Fe s 12 -1.327174 1 Fe px
Vector 54 Occ=0.000000D+00 E= 2.458362D-01
MO Center= 8.0D-01, -6.1D-14, -3.8D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.420348 2 S dyz 52 -0.938142 1 Fe dyz
84 0.786506 1 Fe fxyz 34 0.310629 1 Fe dyz
58 0.308125 1 Fe dyz 149 0.302104 2 S dyz
40 0.164367 1 Fe dyz 116 -0.081356 1 Fe gyyyz
118 -0.081356 1 Fe gyzzz 74 -0.057046 1 Fe fxyz
Vector 55 Occ=0.000000D+00 E= 2.458386D-01
MO Center= 8.0D-01, 2.5D-13, -6.2D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.710171 2 S dyy 156 -0.710171 2 S dzz
51 -0.469092 1 Fe dyy 53 0.469092 1 Fe dzz
83 0.393242 1 Fe fxyy 85 -0.393242 1 Fe fxzz
33 0.155320 1 Fe dyy 35 -0.155320 1 Fe dzz
57 0.154073 1 Fe dyy 59 -0.154073 1 Fe dzz
Vector 56 Occ=0.000000D+00 E= 3.129067D-01
MO Center= 9.5D-01, 5.4D-12, 5.0D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.032604 2 S s 7 -5.314281 1 Fe s
24 -5.135414 1 Fe px 15 -4.603675 1 Fe px
142 -3.492652 2 S px 54 -2.822550 1 Fe dxx
125 -2.722863 2 S s 18 2.128255 1 Fe px
51 -1.550732 1 Fe dyy 53 -1.550732 1 Fe dzz
Vector 57 Occ=0.000000D+00 E= 3.553001D-01
MO Center= 7.7D-01, -4.4D-14, -5.3D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.469572 1 Fe pz 144 -2.464142 2 S pz
135 2.387320 2 S pz 20 -2.271259 1 Fe pz
50 1.958183 1 Fe dxz 56 -1.389078 1 Fe dxz
26 -1.357374 1 Fe pz 153 1.233288 2 S dxz
82 -1.178711 1 Fe fxxz 14 0.677501 1 Fe pz
Vector 58 Occ=0.000000D+00 E= 3.553001D-01
MO Center= 7.7D-01, 8.7D-13, 8.3D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.469572 1 Fe py 143 -2.464142 2 S py
134 2.387320 2 S py 19 -2.271259 1 Fe py
49 1.958183 1 Fe dxy 55 -1.389078 1 Fe dxy
25 -1.357374 1 Fe py 152 1.233288 2 S dxy
81 -1.178711 1 Fe fxxy 13 0.677501 1 Fe py
Vector 59 Occ=0.000000D+00 E= 3.816548D-01
MO Center= -9.7D-01, -5.1D-12, -5.2D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.496880 1 Fe s 48 -6.828815 1 Fe dxx
51 -6.231937 1 Fe dyy 53 -6.231937 1 Fe dzz
57 -5.231908 1 Fe dyy 59 -5.231908 1 Fe dzz
54 -5.097367 1 Fe dxx 125 3.710679 2 S s
8 3.626462 1 Fe s 132 -3.074679 2 S s
Vector 60 Occ=0.000000D+00 E= 4.149164D-01
MO Center= -7.2D-01, 1.6D-13, 1.3D-11, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 7.350428 1 Fe pz 87 -2.558859 1 Fe fyyz
89 -2.558941 1 Fe fzzz 82 -2.538905 1 Fe fxxz
26 -2.251772 1 Fe pz 20 -2.211591 1 Fe pz
14 1.775170 1 Fe pz 135 0.637167 2 S pz
72 -0.631252 1 Fe fxxz 77 -0.628101 1 Fe fyyz
Vector 61 Occ=0.000000D+00 E= 4.149164D-01
MO Center= -7.2D-01, 1.2D-11, 5.1D-13, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 7.350428 1 Fe py 86 -2.558941 1 Fe fyyy
88 -2.558859 1 Fe fyzz 81 -2.538905 1 Fe fxxy
25 -2.251772 1 Fe py 19 -2.211591 1 Fe py
13 1.775170 1 Fe py 134 0.637167 2 S py
71 -0.631252 1 Fe fxxy 76 -0.628090 1 Fe fyyy
Vector 62 Occ=0.000000D+00 E= 4.922906D-01
MO Center= 8.8D-01, -1.7D-12, -1.5D-12, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.312537 1 Fe px 132 17.209831 2 S s
125 -14.658882 2 S s 7 -13.494727 1 Fe s
18 -12.583273 1 Fe px 24 -8.512072 1 Fe px
133 -5.757887 2 S px 142 4.033893 2 S px
124 3.544911 2 S s 5 2.755177 1 Fe s
Vector 63 Occ=0.000000D+00 E= 5.987452D-01
MO Center= 3.1D-02, 4.8D-13, 1.4D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.394533 1 Fe s 132 -9.358653 2 S s
24 5.695861 1 Fe px 125 -2.765380 2 S s
51 -2.517093 1 Fe dyy 53 -2.517093 1 Fe dzz
80 2.429235 1 Fe fxxx 4 2.118805 1 Fe s
57 -2.122512 1 Fe dyy 59 -2.122512 1 Fe dzz
Vector 64 Occ=0.000000D+00 E= 6.270354D-01
MO Center= -7.4D-01, 7.3D-16, 4.4D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.450475 1 Fe fyyz 89 -0.816646 1 Fe fzzz
77 -0.155309 1 Fe fyyz 79 0.051840 1 Fe fzzz
67 0.050425 1 Fe fyyz 88 -0.042599 1 Fe fyzz
Vector 65 Occ=0.000000D+00 E= 6.270354D-01
MO Center= -7.4D-01, 2.2D-15, 4.4D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.450475 1 Fe fyzz 86 -0.816646 1 Fe fyyy
78 -0.155309 1 Fe fyzz 76 0.051840 1 Fe fyyy
68 0.050425 1 Fe fyzz 87 0.042599 1 Fe fyyz
Vector 66 Occ=0.000000D+00 E= 6.484508D-01
MO Center= -5.3D-01, 2.3D-13, 5.5D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.005646 1 Fe fxyz 155 -0.657967 2 S dyz
74 -0.222411 1 Fe fxyz 40 0.200528 1 Fe dyz
149 -0.166413 2 S dyz 34 0.149470 1 Fe dyz
109 -0.104770 1 Fe gxxyz 64 0.082481 1 Fe fxyz
116 -0.081291 1 Fe gyyyz 118 -0.081291 1 Fe gyzzz
Vector 67 Occ=0.000000D+00 E= 6.484525D-01
MO Center= -5.3D-01, 2.2D-13, 5.4D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.002828 1 Fe fxyy 85 -2.002828 1 Fe fxzz
154 -0.328982 2 S dyy 156 0.328982 2 S dzz
73 -0.111204 1 Fe fxyy 75 0.111204 1 Fe fxzz
39 0.100144 1 Fe dyy 41 -0.100144 1 Fe dzz
148 -0.083206 2 S dyy 150 0.083206 2 S dzz
Vector 68 Occ=0.000000D+00 E= 7.364849D-01
MO Center= -1.0D+00, -3.7D-11, 3.9D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.151134 1 Fe dxz 37 2.658317 1 Fe dxy
32 2.385242 1 Fe dxz 31 2.012206 1 Fe dxy
50 -1.930637 1 Fe dxz 49 -1.628698 1 Fe dxy
17 -1.430526 1 Fe pz 16 -1.206801 1 Fe py
112 -1.146564 1 Fe gxyyz 114 -1.146565 1 Fe gxzzz
Vector 69 Occ=0.000000D+00 E= 7.364849D-01
MO Center= -1.0D+00, -2.5D-11, -5.2D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.151134 1 Fe dxy 38 -2.658317 1 Fe dxz
31 2.385242 1 Fe dxy 32 -2.012206 1 Fe dxz
49 -1.930637 1 Fe dxy 50 1.628698 1 Fe dxz
16 -1.430526 1 Fe py 17 1.206801 1 Fe pz
111 -1.146565 1 Fe gxyyy 113 -1.146564 1 Fe gxyzz
Vector 70 Occ=0.000000D+00 E= 7.365650D-01
MO Center= -7.7D-01, 3.3D-11, -5.1D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.159375 1 Fe dyy 41 -2.159375 1 Fe dzz
33 1.612745 1 Fe dyy 35 -1.612745 1 Fe dzz
51 -1.015524 1 Fe dyy 53 1.015524 1 Fe dzz
115 -0.794379 1 Fe gyyyy 119 0.794379 1 Fe gzzzz
108 -0.765741 1 Fe gxxyy 110 0.765741 1 Fe gxxzz
Vector 71 Occ=0.000000D+00 E= 7.365858D-01
MO Center= -7.7D-01, 2.9D-11, 6.8D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.318719 1 Fe dyz 34 3.225457 1 Fe dyz
52 -2.031026 1 Fe dyz 116 -1.588743 1 Fe gyyyz
118 -1.588743 1 Fe gyzzz 109 -1.531451 1 Fe gxxyz
46 0.889199 1 Fe dyz 58 0.677082 1 Fe dyz
94 -0.419852 1 Fe gxxyz 101 -0.406870 1 Fe gyyyz
Vector 72 Occ=0.000000D+00 E= 8.260836D-01
MO Center= -1.0D+00, 1.3D-13, 7.1D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.458695 1 Fe px 132 -9.056217 2 S s
7 7.623699 1 Fe s 18 -6.876176 1 Fe px
24 3.889099 1 Fe px 48 3.256218 1 Fe dxx
83 -2.467635 1 Fe fxyy 85 -2.467635 1 Fe fxzz
133 2.323364 2 S px 125 -1.844505 2 S s
Vector 73 Occ=0.000000D+00 E= 8.990417D-01
MO Center= -7.4D-02, 4.1D-13, -2.9D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.132374 1 Fe fxxy 82 -1.765191 1 Fe fxxz
37 1.448301 1 Fe dxy 16 1.351787 1 Fe py
152 1.241416 2 S dxy 38 -1.198911 1 Fe dxz
17 -1.119016 1 Fe pz 31 1.117405 1 Fe dxy
153 -1.027651 2 S dxz 32 -0.924994 1 Fe dxz
Vector 74 Occ=0.000000D+00 E= 8.990417D-01
MO Center= -7.4D-02, 2.1D-14, -5.3D-17, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.132374 1 Fe fxxz 81 1.765191 1 Fe fxxy
38 1.448301 1 Fe dxz 17 1.351787 1 Fe pz
153 1.241416 2 S dxz 37 1.198911 1 Fe dxy
16 1.119016 1 Fe py 32 1.117405 1 Fe dxz
152 1.027651 2 S dxy 31 0.924994 1 Fe dxy
Vector 75 Occ=0.000000D+00 E= 9.414654D-01
MO Center= -7.5D-01, -6.2D-13, 8.1D-13, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.523213 1 Fe s 5 11.101455 1 Fe s
36 -9.354385 1 Fe dxx 39 -9.114239 1 Fe dyy
41 -9.114239 1 Fe dzz 48 -8.753638 1 Fe dxx
51 -8.108431 1 Fe dyy 53 -8.108431 1 Fe dzz
30 -7.916380 1 Fe dxx 33 -7.765812 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.227293D+00
MO Center= -4.6D-02, -1.8D-13, -1.4D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 16.400476 1 Fe px 15 -8.095556 1 Fe px
125 -4.831325 2 S s 83 -4.103140 1 Fe fxyy
85 -4.103140 1 Fe fxzz 5 4.059020 1 Fe s
39 -3.417691 1 Fe dyy 41 -3.417691 1 Fe dzz
6 -2.689289 1 Fe s 33 -2.649464 1 Fe dyy
Vector 77 Occ=0.000000D+00 E= 1.286038D+00
MO Center= 1.4D-01, -1.8D-14, 2.1D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 28.779006 1 Fe px 15 -24.321730 1 Fe px
125 8.517390 2 S s 132 -5.271406 2 S s
80 -4.639258 1 Fe fxxx 7 3.229682 1 Fe s
83 -2.659803 1 Fe fxyy 85 -2.659803 1 Fe fxzz
5 -2.455301 1 Fe s 154 -2.434945 2 S dyy
Vector 78 Occ=0.000000D+00 E= 1.313211D+00
MO Center= -7.4D-01, 4.4D-14, 1.7D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 35.772762 1 Fe pz 17 -26.194770 1 Fe pz
82 -5.563870 1 Fe fxxz 87 -5.352983 1 Fe fyyz
89 -5.352998 1 Fe fzzz 14 2.403320 1 Fe pz
23 -1.630021 1 Fe pz 26 -1.437386 1 Fe pz
77 -1.221680 1 Fe fyyz 79 -1.221695 1 Fe fzzz
Vector 79 Occ=0.000000D+00 E= 1.313211D+00
MO Center= -7.4D-01, 1.2D-12, 2.1D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.772762 1 Fe py 16 -26.194770 1 Fe py
81 -5.563870 1 Fe fxxy 86 -5.352998 1 Fe fyyy
88 -5.352983 1 Fe fyzz 13 2.403320 1 Fe py
22 -1.630021 1 Fe py 25 -1.437386 1 Fe py
76 -1.221695 1 Fe fyyy 78 -1.221680 1 Fe fyzz
Vector 80 Occ=0.000000D+00 E= 1.461898D+00
MO Center= 7.0D-01, -7.0D-13, -9.6D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.804382 1 Fe px 132 13.392707 2 S s
7 -12.834610 1 Fe s 125 -12.248270 2 S s
15 -6.646268 1 Fe px 24 -6.474423 1 Fe px
80 -5.915909 1 Fe fxxx 151 4.972939 2 S dxx
83 -3.629047 1 Fe fxyy 85 -3.629047 1 Fe fxzz
Vector 81 Occ=0.000000D+00 E= 1.552181D+00
MO Center= 1.3D+00, 1.3D-12, -7.5D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.181632 2 S py 137 -1.815562 2 S py
143 -1.717873 2 S py 19 1.602273 1 Fe py
134 1.254633 2 S py 81 -1.142619 1 Fe fxxy
16 -0.879737 1 Fe py 37 -0.757854 1 Fe dxy
31 -0.600808 1 Fe dxy 130 0.409259 2 S py
Vector 82 Occ=0.000000D+00 E= 1.552181D+00
MO Center= 1.3D+00, -5.6D-14, 7.2D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.181632 2 S pz 138 -1.815562 2 S pz
144 -1.717873 2 S pz 20 1.602273 1 Fe pz
135 1.254633 2 S pz 82 -1.142619 1 Fe fxxz
17 -0.879737 1 Fe pz 38 -0.757854 1 Fe dxz
32 -0.600808 1 Fe dxz 131 0.409259 2 S pz
Vector 83 Occ=0.000000D+00 E= 1.883380D+00
MO Center= 9.5D-01, -1.2D-13, 5.7D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.791388 2 S px 80 3.324660 1 Fe fxxx
151 -2.939210 2 S dxx 30 2.841603 1 Fe dxx
36 2.802496 1 Fe dxx 5 2.780034 1 Fe s
39 -2.641610 1 Fe dyy 41 -2.641610 1 Fe dzz
6 -2.274582 1 Fe s 136 -1.962359 2 S px
Vector 84 Occ=0.000000D+00 E= 1.968232D+00
MO Center= 1.3D+00, 9.2D-14, -6.9D-14, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.913814 2 S dyz 155 -1.245233 2 S dyz
109 -0.379710 1 Fe gxxyz 84 0.368035 1 Fe fxyz
74 0.298320 1 Fe fxyz 52 0.156215 1 Fe dyz
34 0.117900 1 Fe dyz 40 0.076631 1 Fe dyz
116 -0.044082 1 Fe gyyyz 118 -0.044082 1 Fe gyzzz
Vector 85 Occ=0.000000D+00 E= 1.968232D+00
MO Center= 1.3D+00, 1.0D-13, -6.0D-14, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.956907 2 S dyy 150 -0.956907 2 S dzz
154 -0.622617 2 S dyy 156 0.622617 2 S dzz
108 -0.189854 1 Fe gxxyy 110 0.189854 1 Fe gxxzz
83 0.184019 1 Fe fxyy 85 -0.184019 1 Fe fxzz
73 0.149158 1 Fe fxyy 75 -0.149158 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.071642D+00
MO Center= 3.1D-01, -8.8D-14, 1.9D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 9.678792 1 Fe dxx 30 8.964896 1 Fe dxx
5 -8.630728 1 Fe s 18 7.211619 1 Fe px
7 -7.123636 1 Fe s 39 7.142421 1 Fe dyy
41 7.142421 1 Fe dzz 33 6.750077 1 Fe dyy
35 6.750077 1 Fe dzz 125 -5.031539 2 S s
Vector 87 Occ=0.000000D+00 E= 2.111462D+00
MO Center= 1.3D+00, 3.7D-13, 1.3D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.853072 2 S dxy 152 -1.846136 2 S dxy
31 -1.206466 1 Fe dxy 37 -1.090371 1 Fe dxy
19 -0.719254 1 Fe py 111 0.694346 1 Fe gxyyy
113 0.694350 1 Fe gxyzz 106 0.672763 1 Fe gxxxy
81 -0.643708 1 Fe fxxy 147 0.581121 2 S dxz
Vector 88 Occ=0.000000D+00 E= 2.111462D+00
MO Center= 1.3D+00, 7.0D-14, -1.1D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.853072 2 S dxz 153 -1.846136 2 S dxz
32 -1.206466 1 Fe dxz 38 -1.090371 1 Fe dxz
20 -0.719254 1 Fe pz 112 0.694350 1 Fe gxyyz
114 0.694346 1 Fe gxzzz 107 0.672763 1 Fe gxxxz
82 -0.643708 1 Fe fxxz 146 -0.581121 2 S dxy
Vector 89 Occ=0.000000D+00 E= 2.231817D+00
MO Center= -3.9D-02, -8.1D-14, 1.7D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.108239 1 Fe s 5 10.860832 1 Fe s
18 10.340533 1 Fe px 39 -8.509414 1 Fe dyy
41 -8.509414 1 Fe dzz 15 -7.901421 1 Fe px
36 -7.806053 1 Fe dxx 33 -7.517733 1 Fe dyy
35 -7.517733 1 Fe dzz 30 -7.260377 1 Fe dxx
Vector 90 Occ=0.000000D+00 E= 2.336826D+00
MO Center= -7.7D-01, -1.3D-13, 8.2D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.522217 1 Fe dyy 35 -2.522217 1 Fe dzz
108 -1.850595 1 Fe gxxyy 110 1.850595 1 Fe gxxzz
39 1.829896 1 Fe dyy 41 -1.829896 1 Fe dzz
115 -1.811219 1 Fe gyyyy 119 1.811219 1 Fe gzzzz
51 -0.555036 1 Fe dyy 53 0.555036 1 Fe dzz
Vector 91 Occ=0.000000D+00 E= 2.336836D+00
MO Center= -7.7D-01, -1.4D-13, 8.2D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.044461 1 Fe dyz 109 -3.701161 1 Fe gxxyz
40 3.659805 1 Fe dyz 116 -3.622455 1 Fe gyyyz
118 -3.622455 1 Fe gyzzz 52 -1.110088 1 Fe dyz
46 0.775625 1 Fe dyz 101 -0.629589 1 Fe gyyyz
103 -0.629589 1 Fe gyzzz 94 -0.623760 1 Fe gxxyz
Vector 92 Occ=0.000000D+00 E= 2.343660D+00
MO Center= -7.3D-01, 2.4D-14, 5.9D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.193244 1 Fe dxy 106 -3.161049 1 Fe gxxxy
37 3.132688 1 Fe dxy 32 3.113834 1 Fe dxz
111 -2.837920 1 Fe gxyyy 113 -2.837926 1 Fe gxyzz
107 -2.347343 1 Fe gxxxz 38 2.326282 1 Fe dxz
112 -2.107398 1 Fe gxyyz 114 -2.107393 1 Fe gxzzz
Vector 93 Occ=0.000000D+00 E= 2.343660D+00
MO Center= -7.3D-01, 1.9D-14, 7.2D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.193244 1 Fe dxz 107 -3.161049 1 Fe gxxxz
38 3.132688 1 Fe dxz 31 -3.113834 1 Fe dxy
112 -2.837926 1 Fe gxyyz 114 -2.837920 1 Fe gxzzz
106 2.347343 1 Fe gxxxy 37 -2.326282 1 Fe dxy
111 2.107393 1 Fe gxyyy 113 2.107398 1 Fe gxyzz
Vector 94 Occ=0.000000D+00 E= 2.428942D+00
MO Center= -5.1D-01, 2.0D-13, 6.0D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.254069 1 Fe dyy 41 -4.254069 1 Fe dzz
5 4.083096 1 Fe s 33 -4.033311 1 Fe dyy
35 -4.033311 1 Fe dzz 132 3.794260 2 S s
18 3.285024 1 Fe px 105 -2.834865 1 Fe gxxxx
30 2.735988 1 Fe dxx 139 2.407866 2 S px
Vector 95 Occ=0.000000D+00 E= 2.447130D+00
MO Center= -6.9D-01, -3.1D-14, -4.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.526081 1 Fe fxyz 84 -2.473116 1 Fe fxyz
109 0.344476 1 Fe gxxyz 155 0.280341 2 S dyz
34 -0.266815 1 Fe dyz 64 0.221181 1 Fe fxyz
40 -0.191869 1 Fe dyz 116 0.178439 1 Fe gyyyz
118 0.178439 1 Fe gyzzz 149 -0.174319 2 S dyz
Vector 96 Occ=0.000000D+00 E= 2.447136D+00
MO Center= -6.9D-01, 2.3D-16, -4.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.263047 1 Fe fxyy 75 -2.263047 1 Fe fxzz
83 -1.236563 1 Fe fxyy 85 1.236563 1 Fe fxzz
108 0.172185 1 Fe gxxyy 110 -0.172185 1 Fe gxxzz
154 0.140170 2 S dyy 156 -0.140170 2 S dzz
33 -0.133344 1 Fe dyy 35 0.133344 1 Fe dzz
Vector 97 Occ=0.000000D+00 E= 2.453430D+00
MO Center= -7.5D-01, 2.2D-14, -7.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.751887 1 Fe fyzz 88 -1.406849 1 Fe fyzz
76 -0.917355 1 Fe fyyy 86 0.468923 1 Fe fyyy
77 -0.279027 1 Fe fyyz 87 0.142647 1 Fe fyyz
68 0.133279 1 Fe fyzz 113 -0.130484 1 Fe gxyzz
79 0.093015 1 Fe fzzz 89 -0.047546 1 Fe fzzz
Vector 98 Occ=0.000000D+00 E= 2.453430D+00
MO Center= -7.5D-01, 2.1D-14, -7.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.751887 1 Fe fyyz 87 -1.406849 1 Fe fyyz
79 -0.917355 1 Fe fzzz 89 0.468923 1 Fe fzzz
78 0.279027 1 Fe fyzz 88 -0.142647 1 Fe fyzz
67 0.133279 1 Fe fyyz 112 -0.130484 1 Fe gxyyz
76 -0.093015 1 Fe fyyy 86 0.047546 1 Fe fyyy
Vector 99 Occ=0.000000D+00 E= 2.503216D+00
MO Center= -6.8D-01, -4.0D-13, -3.4D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.182631 1 Fe fxxy 72 1.998766 1 Fe fxxz
81 -1.402247 1 Fe fxxy 82 -1.284122 1 Fe fxxz
76 -0.507752 1 Fe fyyy 78 -0.507808 1 Fe fyzz
106 0.471910 1 Fe gxxxy 77 -0.465031 1 Fe fyyz
79 -0.464979 1 Fe fzzz 86 0.439134 1 Fe fyyy
Vector 100 Occ=0.000000D+00 E= 2.503216D+00
MO Center= -6.8D-01, 1.4D-13, -1.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.182631 1 Fe fxxz 71 1.998766 1 Fe fxxy
82 1.402247 1 Fe fxxz 81 -1.284122 1 Fe fxxy
77 0.507808 1 Fe fyyz 79 0.507752 1 Fe fzzz
107 -0.471910 1 Fe gxxxz 76 -0.464979 1 Fe fyyy
78 -0.465031 1 Fe fyzz 87 -0.439163 1 Fe fyyz
Vector 101 Occ=0.000000D+00 E= 2.581513D+00
MO Center= -7.5D-01, 1.5D-13, 1.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.000033 1 Fe px 18 -5.577631 1 Fe px
125 -2.339212 2 S s 73 1.764938 1 Fe fxyy
75 1.764938 1 Fe fxzz 83 -1.691082 1 Fe fxyy
85 -1.691082 1 Fe fxzz 30 -1.644078 1 Fe dxx
36 -1.492736 1 Fe dxx 48 1.443772 1 Fe dxx
Vector 102 Occ=0.000000D+00 E= 3.060345D+00
MO Center= -7.3D-01, 2.7D-14, -1.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.572380 1 Fe gxyyz 114 -2.190790 1 Fe gxzzz
113 -0.715028 1 Fe gxyzz 97 -0.680678 1 Fe gxyyz
111 0.238342 1 Fe gxyyy 99 0.226896 1 Fe gxzzz
98 0.074053 1 Fe gxyzz 77 0.054530 1 Fe fyyz
Vector 103 Occ=0.000000D+00 E= 3.060345D+00
MO Center= -7.3D-01, 2.8D-14, -1.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.572380 1 Fe gxyzz 111 -2.190790 1 Fe gxyyy
112 0.715028 1 Fe gxyyz 98 -0.680678 1 Fe gxyzz
114 -0.238342 1 Fe gxzzz 96 0.226896 1 Fe gxyyy
97 -0.074053 1 Fe gxyyz 78 0.054530 1 Fe fyzz
Vector 104 Occ=0.000000D+00 E= 3.064173D+00
MO Center= -7.2D-01, -6.3D-14, -1.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.526733 1 Fe gxxyy 110 -3.526733 1 Fe gxxzz
115 -0.603886 1 Fe gyyyy 119 0.603886 1 Fe gzzzz
93 -0.368773 1 Fe gxxyy 95 0.368773 1 Fe gxxzz
154 -0.108722 2 S dyy 156 0.108722 2 S dzz
83 0.081876 1 Fe fxyy 85 -0.081876 1 Fe fxzz
Vector 105 Occ=0.000000D+00 E= 3.064174D+00
MO Center= -7.2D-01, -6.6D-14, -1.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.053497 1 Fe gxxyz 116 -1.207756 1 Fe gyyyz
118 -1.207756 1 Fe gyzzz 94 -0.737570 1 Fe gxxyz
155 -0.217445 2 S dyz 84 0.163760 1 Fe fxyz
149 0.130123 2 S dyz 101 0.118898 1 Fe gyyyz
103 0.118898 1 Fe gyzzz 74 -0.106134 1 Fe fxyz
Vector 106 Occ=0.000000D+00 E= 3.083463D+00
MO Center= -7.4D-01, 1.4D-14, -2.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.116763 1 Fe gyyyz 118 -3.116763 1 Fe gyzzz
101 -0.321929 1 Fe gyyyz 103 0.321929 1 Fe gyzzz
Vector 107 Occ=0.000000D+00 E= 3.083463D+00
MO Center= -7.4D-01, 1.3D-14, -2.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.673649 1 Fe gyyzz 115 -0.779938 1 Fe gyyyy
119 -0.779938 1 Fe gzzzz 102 -0.483095 1 Fe gyyzz
100 0.080382 1 Fe gyyyy 104 0.080382 1 Fe gzzzz
4 -0.045543 1 Fe s
Vector 108 Occ=0.000000D+00 E= 3.169011D+00
MO Center= -7.0D-01, 1.1D-14, -2.0D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.526080 1 Fe pz 17 -28.491375 1 Fe pz
87 -3.098932 1 Fe fyyz 89 -3.098952 1 Fe fzzz
107 2.567580 1 Fe gxxxz 112 -2.541456 1 Fe gxyyz
114 -2.541423 1 Fe gxzzz 72 -2.230955 1 Fe fxxz
14 2.091426 1 Fe pz 82 -2.093837 1 Fe fxxz
Vector 109 Occ=0.000000D+00 E= 3.169011D+00
MO Center= -7.0D-01, 1.3D-13, -9.4D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.526080 1 Fe py 16 -28.491375 1 Fe py
86 -3.098952 1 Fe fyyy 88 -3.098932 1 Fe fyzz
106 2.567580 1 Fe gxxxy 111 -2.541423 1 Fe gxyyy
113 -2.541456 1 Fe gxyzz 71 -2.230955 1 Fe fxxy
13 2.091426 1 Fe py 81 -2.093837 1 Fe fxxy
Vector 110 Occ=0.000000D+00 E= 3.223410D+00
MO Center= -7.6D-01, 1.0D-14, -4.2D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 62.356312 1 Fe pz 17 -51.943408 1 Fe pz
82 -5.821664 1 Fe fxxz 87 -5.149238 1 Fe fyyz
89 -5.149262 1 Fe fzzz 14 3.548834 1 Fe pz
77 -3.131605 1 Fe fyyz 79 -3.131583 1 Fe fzzz
23 -2.912556 1 Fe pz 72 -2.786254 1 Fe fxxz
Vector 111 Occ=0.000000D+00 E= 3.223410D+00
MO Center= -7.6D-01, 7.5D-13, -8.6D-15, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 62.356312 1 Fe py 16 -51.943408 1 Fe py
81 -5.821664 1 Fe fxxy 86 -5.149262 1 Fe fyyy
88 -5.149238 1 Fe fyzz 13 3.548834 1 Fe py
76 -3.131583 1 Fe fyyy 78 -3.131605 1 Fe fyzz
22 -2.912556 1 Fe py 71 -2.786254 1 Fe fxxy
Vector 112 Occ=0.000000D+00 E= 3.287540D+00
MO Center= -6.7D-01, -5.3D-13, -3.9D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 69.760257 1 Fe px 15 -57.094313 1 Fe px
80 -6.880157 1 Fe fxxx 83 -6.339685 1 Fe fxyy
85 -6.339685 1 Fe fxzz 12 4.167981 1 Fe px
70 -3.529764 1 Fe fxxx 21 -3.432131 1 Fe px
73 -3.417714 1 Fe fxyy 75 -3.417714 1 Fe fxzz
Vector 113 Occ=0.000000D+00 E= 3.536747D+00
MO Center= -2.9D-01, -5.0D-15, -7.1D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.293043 1 Fe px 15 -8.185038 1 Fe px
7 -4.595907 1 Fe s 132 4.341115 2 S s
108 4.010366 1 Fe gxxyy 110 4.010366 1 Fe gxxzz
80 -3.888983 1 Fe fxxx 125 -3.406151 2 S s
151 3.232370 2 S dxx 30 -2.809338 1 Fe dxx
Vector 114 Occ=0.000000D+00 E= 3.876688D+00
MO Center= 9.0D-01, 1.4D-14, 9.3D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.926404 1 Fe px 125 -10.010848 2 S s
15 -7.188563 1 Fe px 124 -7.165042 2 S s
132 6.298044 2 S s 7 -5.491971 1 Fe s
154 3.628991 2 S dyy 156 3.628991 2 S dzz
151 3.132382 2 S dxx 123 3.039940 2 S s
Vector 115 Occ=0.000000D+00 E= 4.996383D+00
MO Center= -7.7D-01, -5.1D-14, 1.0D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.378148 1 Fe s 36 8.319700 1 Fe dxx
39 7.783680 1 Fe dyy 41 7.783680 1 Fe dzz
30 7.565830 1 Fe dxx 33 7.057310 1 Fe dyy
35 7.057310 1 Fe dzz 48 5.320158 1 Fe dxx
51 5.150075 1 Fe dyy 53 5.150075 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.598102D+00
MO Center= -7.4D-01, -1.4D-15, 1.9D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.691145 1 Fe gxxyy 110 -1.691145 1 Fe gxxzz
115 1.692821 1 Fe gyyyy 119 -1.692821 1 Fe gzzzz
33 -1.347454 1 Fe dyy 35 1.347454 1 Fe dzz
45 1.036797 1 Fe dyy 47 -1.036797 1 Fe dzz
39 -1.011729 1 Fe dyy 41 1.011729 1 Fe dzz
Vector 117 Occ=0.000000D+00 E= 6.598109D+00
MO Center= -7.4D-01, -3.8D-15, 1.9D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.382297 1 Fe gxxyz 116 3.385644 1 Fe gyyyz
118 3.385644 1 Fe gyzzz 34 -2.694916 1 Fe dyz
46 2.073607 1 Fe dyz 40 -2.023455 1 Fe dyz
52 0.526576 1 Fe dyz 94 -0.270380 1 Fe gxxyz
101 -0.253107 1 Fe gyyyz 103 -0.253107 1 Fe gyzzz
Vector 118 Occ=0.000000D+00 E= 6.604791D+00
MO Center= -7.4D-01, 1.3D-13, 6.3D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.751028 1 Fe gxyyy 113 2.751028 1 Fe gxyzz
106 2.666282 1 Fe gxxxy 31 -2.229820 1 Fe dxy
112 2.193363 1 Fe gxyyz 114 2.193363 1 Fe gxzzz
107 2.125796 1 Fe gxxxz 32 -1.777810 1 Fe dxz
37 -1.729825 1 Fe dxy 43 1.571038 1 Fe dxy
Vector 119 Occ=0.000000D+00 E= 6.604791D+00
MO Center= -7.4D-01, 1.7D-14, 1.6D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.751028 1 Fe gxyyz 114 2.751028 1 Fe gxzzz
107 2.666282 1 Fe gxxxz 32 -2.229820 1 Fe dxz
111 -2.193363 1 Fe gxyyy 113 -2.193363 1 Fe gxyzz
106 -2.125796 1 Fe gxxxy 31 1.777810 1 Fe dxy
38 -1.729825 1 Fe dxz 44 1.571038 1 Fe dxz
Vector 120 Occ=0.000000D+00 E= 6.707758D+00
MO Center= -7.0D-01, 6.4D-14, 1.5D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.571568 1 Fe px 105 -2.302073 1 Fe gxxxx
117 2.205747 1 Fe gyyzz 18 -2.167481 1 Fe px
30 2.141655 1 Fe dxx 36 1.782815 1 Fe dxx
108 -1.499385 1 Fe gxxyy 110 -1.499385 1 Fe gxxzz
132 1.451716 2 S s 33 -1.356357 1 Fe dyy
Vector 121 Occ=0.000000D+00 E= 7.131518D+00
MO Center= -7.4D-01, 8.3D-16, -1.4D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.853944 1 Fe py 13 9.561158 1 Fe py
71 -7.950845 1 Fe fxxy 76 -7.954754 1 Fe fyyy
78 -7.954761 1 Fe fyzz 22 6.840033 1 Fe py
81 -4.840700 1 Fe fxxy 86 -4.813419 1 Fe fyyy
88 -4.813411 1 Fe fyzz 20 -1.931778 1 Fe pz
Vector 122 Occ=0.000000D+00 E= 7.131518D+00
MO Center= -7.4D-01, -4.2D-14, -2.8D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.853944 1 Fe pz 14 9.561158 1 Fe pz
72 -7.950845 1 Fe fxxz 77 -7.954761 1 Fe fyyz
79 -7.954754 1 Fe fzzz 23 6.840033 1 Fe pz
82 -4.840700 1 Fe fxxz 87 -4.813411 1 Fe fyyz
89 -4.813419 1 Fe fzzz 19 1.931778 1 Fe py
Vector 123 Occ=0.000000D+00 E= 7.218049D+00
MO Center= -7.9D-01, -1.1D-14, -8.5D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.909184 1 Fe px 12 10.209916 1 Fe px
70 -8.354524 1 Fe fxxx 73 -8.338977 1 Fe fxyy
75 -8.338977 1 Fe fxzz 21 6.791765 1 Fe px
80 -5.632084 1 Fe fxxx 83 -5.536120 1 Fe fxyy
85 -5.536120 1 Fe fxzz 7 -2.267291 1 Fe s
Vector 124 Occ=0.000000D+00 E= 8.741396D+00
MO Center= -7.4D-01, -1.6D-15, 4.1D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.189592 1 Fe fxyz 74 -2.156352 1 Fe fxyz
84 0.878416 1 Fe fxyz 155 -0.064335 2 S dyz
Vector 125 Occ=0.000000D+00 E= 8.741455D+00
MO Center= -7.4D-01, -1.4D-15, 4.1D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094796 1 Fe fxyy 65 -2.094796 1 Fe fxzz
73 -1.078171 1 Fe fxyy 75 1.078171 1 Fe fxzz
83 0.439206 1 Fe fxyy 85 -0.439206 1 Fe fxzz
154 -0.032166 2 S dyy 156 0.032166 2 S dzz
Vector 126 Occ=0.000000D+00 E= 8.747010D+00
MO Center= -7.4D-01, 5.9D-15, 8.8D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.562835 1 Fe fyzz 78 -1.306515 1 Fe fyzz
66 -0.854894 1 Fe fyyy 88 0.510091 1 Fe fyzz
76 0.435855 1 Fe fyyy 86 -0.170193 1 Fe fyyy
98 -0.079979 1 Fe gxyzz 67 0.074678 1 Fe fyyz
77 -0.038070 1 Fe fyyz 113 0.031809 1 Fe gxyzz
Vector 127 Occ=0.000000D+00 E= 8.747010D+00
MO Center= -7.4D-01, 6.0D-15, 8.8D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.562835 1 Fe fyyz 77 -1.306515 1 Fe fyyz
69 -0.854894 1 Fe fzzz 87 0.510091 1 Fe fyyz
79 0.435855 1 Fe fzzz 89 -0.170193 1 Fe fzzz
97 -0.079979 1 Fe gxyyz 68 -0.074678 1 Fe fyzz
78 0.038070 1 Fe fyzz 112 0.031809 1 Fe gxyyz
Vector 128 Occ=0.000000D+00 E= 8.793293D+00
MO Center= -7.3D-01, -4.5D-15, 2.8D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.988978 1 Fe fxxz 61 1.750529 1 Fe fxxy
72 -1.060258 1 Fe fxxz 71 -0.933148 1 Fe fxxy
82 0.553498 1 Fe fxxz 67 -0.499888 1 Fe fyyz
69 -0.498104 1 Fe fzzz 81 0.487141 1 Fe fxxy
66 -0.438388 1 Fe fyyy 68 -0.439958 1 Fe fyzz
Vector 129 Occ=0.000000D+00 E= 8.793293D+00
MO Center= -7.3D-01, -7.6D-15, 4.6D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.988978 1 Fe fxxy 62 -1.750529 1 Fe fxxz
71 -1.060258 1 Fe fxxy 72 0.933148 1 Fe fxxz
81 0.553498 1 Fe fxxy 66 -0.498104 1 Fe fyyy
68 -0.499888 1 Fe fyzz 82 -0.487141 1 Fe fxxz
67 0.439958 1 Fe fyyz 69 0.438388 1 Fe fzzz
Vector 130 Occ=0.000000D+00 E= 8.849445D+00
MO Center= -7.2D-01, 2.8D-15, 4.0D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.163326 1 Fe px 18 -1.806847 1 Fe px
63 -1.628261 1 Fe fxyy 65 -1.628261 1 Fe fxzz
60 1.081547 1 Fe fxxx 73 0.951794 1 Fe fxyy
75 0.951794 1 Fe fxzz 132 -0.759968 2 S s
7 0.602483 1 Fe s 70 -0.571635 1 Fe fxxx
Vector 131 Occ=0.000000D+00 E= 9.426253D+00
MO Center= -7.4D-01, 5.0D-15, -6.4D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.383199 1 Fe gxyzz 113 -3.349093 1 Fe gxyzz
96 -2.455398 1 Fe gxyyy 111 1.113479 1 Fe gxyyy
97 0.065884 1 Fe gxyyz 112 -0.029886 1 Fe gxyyz
68 0.027987 1 Fe fyzz
Vector 132 Occ=0.000000D+00 E= 9.426253D+00
MO Center= -7.4D-01, 5.4D-15, -6.4D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.383199 1 Fe gxyyz 112 -3.349093 1 Fe gxyyz
99 -2.455398 1 Fe gxzzz 114 1.113479 1 Fe gxzzz
98 -0.065884 1 Fe gxyzz 113 0.029886 1 Fe gxyzz
67 0.027987 1 Fe fyyz
Vector 133 Occ=0.000000D+00 E= 9.438092D+00
MO Center= -7.4D-01, -1.1D-14, -1.0D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.478896 1 Fe gyyyz 103 -3.478896 1 Fe gyzzz
116 -1.578653 1 Fe gyyyz 118 1.578653 1 Fe gyzzz
Vector 134 Occ=0.000000D+00 E= 9.438114D+00
MO Center= -7.4D-01, -1.0D-14, -1.0D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.218830 1 Fe gyyzz 117 -2.366060 1 Fe gyyzz
100 -0.869480 1 Fe gyyyy 104 -0.869480 1 Fe gzzzz
115 0.395622 1 Fe gyyyy 119 0.395622 1 Fe gzzzz
4 0.039451 1 Fe s
Vector 135 Occ=0.000000D+00 E= 9.438823D+00
MO Center= -7.4D-01, 1.2D-15, -3.7D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.946484 1 Fe gxxyy 95 -3.946484 1 Fe gxxzz
108 -1.794190 1 Fe gxxyy 110 1.794190 1 Fe gxxzz
100 -0.658380 1 Fe gyyyy 104 0.658380 1 Fe gzzzz
115 0.302241 1 Fe gyyyy 119 -0.302241 1 Fe gzzzz
154 0.031250 2 S dyy 156 -0.031250 2 S dzz
Vector 136 Occ=0.000000D+00 E= 9.439122D+00
MO Center= -7.4D-01, 1.5D-15, -3.6D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.892945 1 Fe gxxyz 109 -3.588369 1 Fe gxxyz
101 -1.316781 1 Fe gyyyz 103 -1.316781 1 Fe gyzzz
116 0.604465 1 Fe gyyyz 118 0.604465 1 Fe gyzzz
155 0.062498 2 S dyz 84 -0.043961 1 Fe fxyz
74 0.026054 1 Fe fxyz
Vector 137 Occ=0.000000D+00 E= 9.503389D+00
MO Center= -7.4D-01, -3.7D-14, -3.5D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.223385 1 Fe gxxxy 96 -2.484285 1 Fe gxyyy
98 -2.471435 1 Fe gxyzz 92 1.808962 1 Fe gxxxz
106 -1.469020 1 Fe gxxxy 99 -1.394180 1 Fe gxzzz
97 -1.386968 1 Fe gxyyz 111 1.256049 1 Fe gxyyy
113 1.250230 1 Fe gxyzz 107 -0.824413 1 Fe gxxxz
Vector 138 Occ=0.000000D+00 E= 9.503389D+00
MO Center= -7.4D-01, 2.6D-14, -5.9D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.223385 1 Fe gxxxz 99 -2.484285 1 Fe gxzzz
97 -2.471435 1 Fe gxyyz 91 -1.808962 1 Fe gxxxy
107 -1.469020 1 Fe gxxxz 96 1.394180 1 Fe gxyyy
98 1.386968 1 Fe gxyzz 112 1.250230 1 Fe gxyyz
114 1.256049 1 Fe gxzzz 106 0.824413 1 Fe gxxxy
Vector 139 Occ=0.000000D+00 E= 9.694324D+00
MO Center= -7.4D-01, 3.9D-15, -3.0D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.808794 1 Fe gxxyy 95 3.808794 1 Fe gxxzz
15 2.322157 1 Fe px 108 -2.317424 1 Fe gxxyy
110 -2.317424 1 Fe gxxzz 18 -1.994697 1 Fe px
80 1.126801 1 Fe fxxx 139 1.108793 2 S px
90 -1.085669 1 Fe gxxxx 36 0.993122 1 Fe dxx
Vector 140 Occ=0.000000D+00 E= 1.108091D+01
MO Center= -7.5D-01, -9.3D-15, 1.7D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.832927 1 Fe s 3 7.889926 1 Fe s
48 6.964818 1 Fe dxx 51 6.856842 1 Fe dyy
53 6.856842 1 Fe dzz 102 -6.353291 1 Fe gyyzz
93 -6.187509 1 Fe gxxyy 95 -6.187509 1 Fe gxxzz
108 -5.829403 1 Fe gxxyy 110 -5.829403 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.217870D+01
MO Center= 1.3D+00, 3.3D-15, 1.0D-14, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.197491 2 S s 125 4.761174 2 S s
132 -3.300304 2 S s 122 -3.191722 2 S s
7 2.715248 1 Fe s 145 -2.502196 2 S dxx
148 -2.505048 2 S dyy 150 -2.505048 2 S dzz
151 -2.017402 2 S dxx 154 -2.002981 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.718859D+01
MO Center= 1.3D+00, 7.4D-16, -4.2D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.367455 2 S pz 128 -1.203316 2 S pz
138 -0.955216 2 S pz 141 0.619900 2 S pz
44 -0.566539 1 Fe dxz 32 0.516967 1 Fe dxz
97 -0.429678 1 Fe gxyyz 99 -0.429678 1 Fe gxzzz
92 -0.413653 1 Fe gxxxz 144 -0.411464 2 S pz
Vector 143 Occ=0.000000D+00 E= 1.718859D+01
MO Center= 1.3D+00, 2.7D-15, 7.4D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.367455 2 S py 127 -1.203316 2 S py
137 -0.955216 2 S py 140 0.619900 2 S py
43 -0.566539 1 Fe dxy 31 0.516967 1 Fe dxy
96 -0.429678 1 Fe gxyyy 98 -0.429678 1 Fe gxyzz
91 -0.413653 1 Fe gxxxy 143 -0.411464 2 S py
Vector 144 Occ=0.000000D+00 E= 1.739781D+01
MO Center= 1.2D+00, 5.3D-16, -2.2D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.307411 1 Fe dxx 42 -2.386576 1 Fe dxx
3 -1.981943 1 Fe s 5 -1.869997 1 Fe s
90 -1.645773 1 Fe gxxxx 15 -1.456465 1 Fe px
129 -1.362685 2 S px 7 -1.266631 1 Fe s
102 1.219846 1 Fe gyyzz 18 1.204376 1 Fe px
Vector 145 Occ=0.000000D+00 E= 1.832481D+01
MO Center= -7.5D-01, 3.1D-14, 3.5D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.293447 1 Fe py 13 9.223968 1 Fe py
71 -4.372941 1 Fe fxxy 76 -4.373933 1 Fe fyyy
78 -4.373934 1 Fe fyzz 16 -4.214275 1 Fe py
61 -3.263817 1 Fe fxxy 66 -3.262184 1 Fe fyyy
68 -3.262185 1 Fe fyzz 22 2.491256 1 Fe py
Vector 146 Occ=0.000000D+00 E= 1.832481D+01
MO Center= -7.5D-01, 1.2D-14, 1.3D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.293447 1 Fe pz 14 9.223968 1 Fe pz
72 -4.372941 1 Fe fxxz 77 -4.373934 1 Fe fyyz
79 -4.373933 1 Fe fzzz 17 -4.214275 1 Fe pz
62 -3.263817 1 Fe fxxz 67 -3.262185 1 Fe fyyz
69 -3.262184 1 Fe fzzz 23 2.491256 1 Fe pz
Vector 147 Occ=0.000000D+00 E= 1.839659D+01
MO Center= -7.6D-01, 3.3D-14, 5.0D-14, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.053375 1 Fe px 12 9.483780 1 Fe px
70 -4.536619 1 Fe fxxx 73 -4.513591 1 Fe fxyy
75 -4.513591 1 Fe fxzz 15 -4.253585 1 Fe px
60 -3.258585 1 Fe fxxx 63 -3.261056 1 Fe fxyy
65 -3.261056 1 Fe fxzz 83 -2.721260 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.879035D+01
MO Center= -7.4D-01, -2.2D-14, -3.7D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.002630 1 Fe dyz 46 -14.867374 1 Fe dyz
94 -12.010330 1 Fe gxxyz 101 -12.009192 1 Fe gyyyz
103 -12.009192 1 Fe gyzzz 109 -9.589382 1 Fe gxxyz
116 -9.592506 1 Fe gyyyz 118 -9.592506 1 Fe gyzzz
40 -2.279902 1 Fe dyz 52 -0.665151 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.879036D+01
MO Center= -7.4D-01, -1.2D-14, -4.7D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.001317 1 Fe dyy 35 -9.001317 1 Fe dzz
45 -7.433687 1 Fe dyy 47 7.433687 1 Fe dzz
93 -6.005158 1 Fe gxxyy 95 6.005158 1 Fe gxxzz
100 -6.004597 1 Fe gyyyy 104 6.004597 1 Fe gzzzz
108 -4.794696 1 Fe gxxyy 110 4.794696 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.888696D+01
MO Center= -7.3D-01, -2.0D-14, -7.2D-16, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.248551 1 Fe dxy 43 -14.852368 1 Fe dxy
91 -12.084042 1 Fe gxxxy 96 -12.011452 1 Fe gxyyy
98 -12.011458 1 Fe gxyzz 111 -9.787041 1 Fe gxyyy
113 -9.787038 1 Fe gxyzz 106 -9.665175 1 Fe gxxxy
37 -2.061322 1 Fe dxy 19 -1.176858 1 Fe py
Vector 151 Occ=0.000000D+00 E= 1.888696D+01
MO Center= -7.3D-01, 4.5D-15, -6.2D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.248551 1 Fe dxz 44 -14.852368 1 Fe dxz
92 -12.084042 1 Fe gxxxz 97 -12.011458 1 Fe gxyyz
99 -12.011452 1 Fe gxzzz 112 -9.787038 1 Fe gxyyz
114 -9.787041 1 Fe gxzzz 107 -9.665175 1 Fe gxxxz
38 -2.061322 1 Fe dxz 20 -1.176858 1 Fe pz
Vector 152 Occ=0.000000D+00 E= 1.914142D+01
MO Center= -7.6D-01, -3.2D-14, -9.3D-14, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.490063 1 Fe s 5 27.060656 1 Fe s
33 -26.810710 1 Fe dyy 35 -26.810710 1 Fe dzz
30 -24.070173 1 Fe dxx 6 18.034253 1 Fe s
7 12.635197 1 Fe s 45 11.902996 1 Fe dyy
47 11.902996 1 Fe dzz 4 -9.893837 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.945359D+01
MO Center= -5.8D-01, 9.4D-15, 7.9D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 15.472903 1 Fe dxx 42 -10.175486 1 Fe dxx
90 -7.457250 1 Fe gxxxx 105 -6.593283 1 Fe gxxxx
3 -6.128894 1 Fe s 102 5.563707 1 Fe gyyzz
18 -5.457456 1 Fe px 108 -4.707292 1 Fe gxxyy
110 -4.707292 1 Fe gxxzz 93 -4.506685 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.128896D+01
MO Center= -7.4D-01, -2.2D-15, 5.9D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.193346 1 Fe s 30 -44.342457 1 Fe dxx
33 -44.048686 1 Fe dyy 35 -44.048686 1 Fe dzz
5 36.216640 1 Fe s 2 29.185800 1 Fe s
4 -24.394861 1 Fe s 6 20.318539 1 Fe s
7 16.296809 1 Fe s 51 12.105352 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946235D+02
MO Center= 1.3D+00, -7.9D-17, -7.7D-17, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950281 2 S s 122 -1.741400 2 S s
120 -1.553785 2 S s 124 1.182514 2 S s
125 1.108599 2 S s 123 0.841209 2 S s
132 -0.785643 2 S s 7 0.695057 1 Fe s
145 -0.603671 2 S dxx 148 -0.603600 2 S dyy
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
charge = 1.00
wavefunction = open shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Fe -1.394465 0.000000 0.000000 -0.000024 0.000000 0.000000
2 S 2.449085 0.000000 0.000000 0.000024 -0.000000 -0.000000
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 14.56 |
----------------------------------------
| WALL | 0.04 | 15.26 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -1661.27324203 -1.3D-07 0.00002 0.00002 0.00025 0.00043 1446.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.03392 0.00002
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -1661.27324203 -1.3D-07 0.00002 0.00002 0.00025 0.00043 1446.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.03392 0.00002
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Fe 26.0000 -0.73791933 0.00000000 0.00000000
2 S 16.0000 1.29600028 0.00000000 0.00000000
Atomic Mass
-----------
Fe 55.934900
S 31.972070
Effective nuclear repulsion energy (a.u.) 108.2332525771
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
2.9292678776 0.0000000000 0.0000000000
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 2.03392 -0.31002
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 S | 1 Fe | 3.84355 | 2.03392
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
Task times cpu: 1393.9s wall: 1444.7s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Fe aug-cc-pVTZ 25 119 8s7p5d3f2g
S 6-311++G(2d,2p) 15 37 7s6p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 41
Alpha electrons : 23
Beta electrons : 18
Charge : 1
Spin multiplicity: 6
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 156
number of shells: 40
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Fe 1.40 112 14.0 590
S 1.00 88 13.0 590
Grid pruning is: on
Number of quadrature shells: 200
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
3.66D-07
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
----------------------------------------------
Quadratically convergent UKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 5001
Integral*density screening: 1.000E-10
----------------------------------------------
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -1661.2732420276 1.24D-04 4.01D-05 1403.9
Total DFT energy = -1661.273242027650
One electron energy = -2500.986902884849
Coulomb energy = 812.233527376892
Exchange-Corr. energy = -80.753119096808
Nuclear repulsion energy = 108.233252577115
Numeric. integr. density = 40.999999993578
Total iterative time = 7.5s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566801D+02
MO Center= -7.4D-01, -2.4D-18, 8.2D-19, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987075 1 Fe s 2 -0.166797 1 Fe s
3 0.030504 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926957D+01
MO Center= 1.3D+00, 1.5D-16, 1.8D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654065 2 S s 120 0.411090 2 S s
Vector 3 Occ=1.000000D+00 E=-3.046624D+01
MO Center= -7.4D-01, 9.1D-15, 7.7D-15, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.975701 1 Fe s 1 0.178051 1 Fe s
5 0.064062 1 Fe s 4 -0.051965 1 Fe s
3 0.032793 1 Fe s 7 0.028560 1 Fe s
6 0.026264 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.629372D+01
MO Center= -7.4D-01, -1.1D-14, -2.0D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.994451 1 Fe py 11 0.107301 1 Fe pz
16 -0.058175 1 Fe py 19 0.048970 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.629372D+01
MO Center= -7.4D-01, 1.3D-15, -2.0D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.994451 1 Fe pz 10 -0.107301 1 Fe py
17 -0.058175 1 Fe pz 20 0.048970 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.627187D+01
MO Center= -7.4D-01, 6.1D-16, 5.9D-17, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.000093 1 Fe px 15 -0.053981 1 Fe px
18 0.043819 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.249830D+00
MO Center= 1.3D+00, 1.2D-14, 4.0D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.586682 2 S s 122 0.524663 2 S s
121 -0.321498 2 S s 120 -0.119662 2 S s
124 0.029707 2 S s 125 0.026276 2 S s
Vector 8 Occ=1.000000D+00 E=-6.187790D+00
MO Center= 1.3D+00, -6.7D-15, -1.1D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.627200 2 S pz 128 0.334033 2 S pz
130 0.330369 2 S py 127 0.175947 2 S py
138 0.050269 2 S pz 137 0.026478 2 S py
Vector 9 Occ=1.000000D+00 E=-6.187790D+00
MO Center= 1.3D+00, 1.5D-14, -5.2D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.627200 2 S py 127 0.334033 2 S py
131 -0.330369 2 S pz 128 -0.175947 2 S pz
137 0.050269 2 S py 138 -0.026478 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.179382D+00
MO Center= 1.3D+00, 8.1D-15, 5.2D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708914 2 S px 126 0.377406 2 S px
136 0.057562 2 S px
Vector 11 Occ=1.000000D+00 E=-3.895121D+00
MO Center= -7.4D-01, 2.9D-15, 1.3D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.848116 1 Fe s 4 -0.243398 1 Fe s
6 -0.085433 1 Fe s 33 0.067274 1 Fe dyy
35 0.067274 1 Fe dzz 5 0.058718 1 Fe s
30 0.050401 1 Fe dxx 18 0.046513 1 Fe px
15 -0.044960 1 Fe px 2 -0.043251 1 Fe s
Vector 12 Occ=1.000000D+00 E=-2.671784D+00
MO Center= -7.4D-01, 1.1D-13, 6.0D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.002263 1 Fe py 19 0.177208 1 Fe py
16 -0.167657 1 Fe py 14 -0.106556 1 Fe pz
Vector 13 Occ=1.000000D+00 E=-2.671784D+00
MO Center= -7.4D-01, 1.1D-14, -2.3D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.002263 1 Fe pz 20 0.177208 1 Fe pz
17 -0.167657 1 Fe pz 13 0.106556 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.630253D+00
MO Center= -7.4D-01, 7.3D-15, 4.6D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.006288 1 Fe px 18 0.251148 1 Fe px
15 -0.235152 1 Fe px 21 -0.030685 1 Fe px
Vector 15 Occ=1.000000D+00 E=-9.488896D-01
MO Center= 1.1D+00, -1.8D-13, -6.6D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.703917 2 S s 123 -0.360094 2 S s
125 0.263332 2 S s 122 -0.216697 2 S s
30 0.165036 1 Fe dxx 18 0.140225 1 Fe px
121 0.100911 2 S s 15 -0.094847 1 Fe px
3 -0.064685 1 Fe s 12 -0.063844 1 Fe px
Vector 16 Occ=1.000000D+00 E=-6.816622D-01
MO Center= -7.4D-01, 1.1D-13, -1.8D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.681042 1 Fe dyz 52 0.073824 1 Fe dyz
40 -0.032989 1 Fe dyz 46 0.029298 1 Fe dyz
Vector 17 Occ=1.000000D+00 E=-6.816604D-01
MO Center= -7.4D-01, 1.2D-13, -6.0D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.840521 1 Fe dyy 35 -0.840521 1 Fe dzz
51 0.036912 1 Fe dyy 53 -0.036912 1 Fe dzz
Vector 18 Occ=1.000000D+00 E=-6.656958D-01
MO Center= -3.5D-01, -4.4D-13, -8.0D-13, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.886816 1 Fe dxx 33 -0.428222 1 Fe dyy
35 -0.428222 1 Fe dzz 18 0.221507 1 Fe px
139 -0.194118 2 S px 15 -0.182866 1 Fe px
124 -0.149669 2 S s 125 -0.123068 2 S s
136 -0.110329 2 S px 132 -0.106715 2 S s
Vector 19 Occ=1.000000D+00 E=-6.556180D-01
MO Center= -5.7D-01, 3.4D-14, 2.0D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.584060 1 Fe dxy 32 -0.228095 1 Fe dxz
140 0.161432 2 S py 49 0.086882 1 Fe dxy
137 0.078748 2 S py 130 -0.056495 2 S py
152 -0.049075 2 S dxy 43 0.040079 1 Fe dxy
143 0.034488 2 S py 19 0.032943 1 Fe py
Vector 20 Occ=1.000000D+00 E=-6.556180D-01
MO Center= -5.7D-01, -1.7D-13, 6.2D-13, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.584060 1 Fe dxz 31 0.228095 1 Fe dxy
141 0.161432 2 S pz 50 0.086882 1 Fe dxz
138 0.078748 2 S pz 131 -0.056495 2 S pz
153 -0.049075 2 S dxz 44 0.040079 1 Fe dxz
144 0.034488 2 S pz 20 0.032943 1 Fe pz
Vector 21 Occ=1.000000D+00 E=-5.309836D-01
MO Center= 5.8D-01, -8.8D-13, -1.6D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.472666 2 S px 30 0.304719 1 Fe dxx
15 -0.251171 1 Fe px 136 0.214224 2 S px
33 -0.199311 1 Fe dyy 35 -0.199311 1 Fe dzz
4 -0.188197 1 Fe s 125 0.180224 2 S s
18 0.169236 1 Fe px 5 -0.167758 1 Fe s
Vector 22 Occ=1.000000D+00 E=-5.170937D-01
MO Center= 1.0D+00, 5.6D-12, 9.5D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -0.519998 2 S pz 32 0.481729 1 Fe dxz
140 -0.292464 2 S py 31 0.270940 1 Fe dxy
138 -0.238819 2 S pz 144 -0.228840 2 S pz
131 0.167102 2 S pz 137 -0.134320 2 S py
143 -0.128707 2 S py 130 0.093984 2 S py
Vector 23 Occ=1.000000D+00 E=-5.170937D-01
MO Center= 1.0D+00, 2.7D-12, -2.3D-12, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 -0.519998 2 S py 31 0.481729 1 Fe dxy
141 0.292464 2 S pz 32 -0.270940 1 Fe dxz
137 -0.238819 2 S py 143 -0.228840 2 S py
130 0.167102 2 S py 138 0.134320 2 S pz
144 0.128707 2 S pz 131 -0.093984 2 S pz
Vector 24 Occ=0.000000D+00 E=-3.295363D-01
MO Center= -1.1D+00, 4.7D-13, 1.5D-12, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 0.401179 1 Fe px 139 -0.304869 2 S px
7 -0.300432 1 Fe s 4 -0.276707 1 Fe s
5 -0.233117 1 Fe s 30 -0.223904 1 Fe dxx
142 -0.173899 2 S px 6 0.167764 1 Fe s
132 0.138981 2 S s 136 -0.132621 2 S px
Vector 25 Occ=0.000000D+00 E=-2.140152D-01
MO Center= -7.8D-01, -9.7D-12, -4.6D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.033707 1 Fe py 25 0.409918 1 Fe py
17 0.301045 1 Fe pz 19 -0.283784 1 Fe py
143 -0.203714 2 S py 140 -0.200460 2 S py
152 -0.124445 2 S dxy 26 0.119380 1 Fe pz
137 -0.085372 2 S py 20 -0.082646 1 Fe pz
Vector 26 Occ=0.000000D+00 E=-2.140152D-01
MO Center= -7.8D-01, -1.8D-12, -6.4D-12, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.033707 1 Fe pz 26 0.409918 1 Fe pz
16 -0.301045 1 Fe py 20 -0.283784 1 Fe pz
144 -0.203714 2 S pz 141 -0.200460 2 S pz
153 -0.124445 2 S dxz 25 -0.119380 1 Fe py
138 -0.085372 2 S pz 19 0.082646 1 Fe py
Vector 27 Occ=0.000000D+00 E=-1.322441D-01
MO Center= 3.8D-01, -3.3D-11, -3.3D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.648224 1 Fe px 7 0.570060 1 Fe s
8 0.327857 1 Fe s 15 0.326641 1 Fe px
124 -0.289735 2 S s 125 -0.291182 2 S s
27 0.195194 1 Fe px 48 -0.170096 1 Fe dxx
5 -0.146626 1 Fe s 18 -0.144612 1 Fe px
Vector 28 Occ=0.000000D+00 E=-1.032376D-01
MO Center= -2.6D+00, -6.7D-10, -6.8D-10, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.274168 2 S s 7 -1.092787 1 Fe s
8 0.957811 1 Fe s 24 -0.766266 1 Fe px
4 -0.417753 1 Fe s 133 -0.407847 2 S px
5 -0.396188 1 Fe s 15 -0.326853 1 Fe px
27 -0.303424 1 Fe px 142 -0.276411 2 S px
Vector 29 Occ=0.000000D+00 E=-8.134592D-02
MO Center= -6.5D-01, -4.6D-10, -4.5D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.372879 1 Fe dyz 52 0.462750 1 Fe dyz
34 -0.207679 1 Fe dyz 155 0.197647 2 S dyz
40 0.059410 1 Fe dyz 149 0.047416 2 S dyz
84 0.036503 1 Fe fxyz
Vector 30 Occ=0.000000D+00 E=-8.134580D-02
MO Center= -6.5D-01, -4.2D-10, -4.2D-10, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.686439 1 Fe dyy 59 -0.686439 1 Fe dzz
51 0.231375 1 Fe dyy 53 -0.231375 1 Fe dzz
33 -0.103840 1 Fe dyy 35 0.103840 1 Fe dzz
154 0.098824 2 S dyy 156 -0.098824 2 S dzz
39 0.029705 1 Fe dyy 41 -0.029705 1 Fe dzz
Vector 31 Occ=0.000000D+00 E=-8.036649D-02
MO Center= 4.8D-02, 1.2D-09, 8.3D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.796750 1 Fe py 16 -0.688196 1 Fe py
29 0.408366 1 Fe pz 134 0.365375 2 S py
17 -0.352727 1 Fe pz 19 0.290209 1 Fe py
135 0.187269 2 S pz 25 -0.168006 1 Fe py
20 0.148743 1 Fe pz 152 0.123312 2 S dxy
Vector 32 Occ=0.000000D+00 E=-8.036649D-02
MO Center= 4.8D-02, 3.1D-10, 6.4D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 0.796750 1 Fe pz 17 -0.688196 1 Fe pz
28 -0.408366 1 Fe py 135 0.365375 2 S pz
16 0.352727 1 Fe py 20 0.290209 1 Fe pz
134 -0.187269 2 S py 26 -0.168006 1 Fe pz
19 -0.148743 1 Fe py 153 0.123312 2 S dxz
Vector 33 Occ=0.000000D+00 E=-6.574641D-02
MO Center= 1.5D+00, 4.0D-10, 4.1D-10, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.446751 2 S s 7 4.383924 1 Fe s
24 1.919453 1 Fe px 133 1.340328 2 S px
57 -1.038907 1 Fe dyy 59 -1.038907 1 Fe dzz
8 0.935818 1 Fe s 54 0.788178 1 Fe dxx
27 0.611561 1 Fe px 4 0.370464 1 Fe s
Vector 34 Occ=0.000000D+00 E=-5.761166D-02
MO Center= -1.5D+00, -1.3D-10, 8.8D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.564462 1 Fe dxy 56 -1.116600 1 Fe dxz
25 0.312408 1 Fe py 143 -0.284674 2 S py
49 0.249382 1 Fe dxy 26 -0.222974 1 Fe pz
144 0.203180 2 S pz 16 0.196709 1 Fe py
28 -0.180411 1 Fe py 50 -0.177991 1 Fe dxz
Vector 35 Occ=0.000000D+00 E=-5.761166D-02
MO Center= -1.5D+00, -5.8D-10, -8.1D-10, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.564462 1 Fe dxz 55 1.116600 1 Fe dxy
26 0.312408 1 Fe pz 144 -0.284674 2 S pz
50 0.249382 1 Fe dxz 25 0.222974 1 Fe py
143 -0.203180 2 S py 17 0.196709 1 Fe pz
29 -0.180411 1 Fe pz 49 0.177991 1 Fe dxy
Vector 36 Occ=0.000000D+00 E=-4.346786D-02
MO Center= -1.9D+00, 9.5D-10, 9.8D-10, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 4.951880 1 Fe s 132 -4.082306 2 S s
8 2.980155 1 Fe s 133 2.158308 2 S px
24 2.087487 1 Fe px 54 -1.591628 1 Fe dxx
57 -1.523698 1 Fe dyy 59 -1.523698 1 Fe dzz
15 1.156474 1 Fe px 27 -0.997536 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.796624D-02
MO Center= 1.2D-01, -5.8D-10, -5.9D-10, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 7.915662 1 Fe s 132 -7.023720 2 S s
24 4.452045 1 Fe px 8 -2.964649 1 Fe s
133 2.363161 2 S px 54 1.853623 1 Fe dxx
27 -1.081930 1 Fe px 4 0.596531 1 Fe s
15 -0.557871 1 Fe px 5 -0.394796 1 Fe s
Vector 38 Occ=0.000000D+00 E=-1.872037D-02
MO Center= 5.9D-01, 5.0D-10, 1.3D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 2.846892 2 S py 55 -2.002602 1 Fe dxy
28 -1.157606 1 Fe py 135 0.747678 2 S pz
25 -0.695311 1 Fe py 56 -0.525942 1 Fe dxz
49 -0.457556 1 Fe dxy 143 -0.454813 2 S py
16 -0.345001 1 Fe py 29 -0.304021 1 Fe pz
Vector 39 Occ=0.000000D+00 E=-1.872037D-02
MO Center= 5.9D-01, -7.8D-11, 3.1D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 2.846892 2 S pz 56 -2.002602 1 Fe dxz
29 -1.157606 1 Fe pz 134 -0.747678 2 S py
26 -0.695311 1 Fe pz 55 0.525942 1 Fe dxy
50 -0.457556 1 Fe dxz 144 -0.454813 2 S pz
17 -0.345001 1 Fe pz 28 0.304021 1 Fe py
Vector 40 Occ=0.000000D+00 E=-9.803689D-03
MO Center= -3.8D-01, -7.1D-10, -7.3D-10, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.036942 1 Fe s 133 -2.520119 2 S px
7 -2.397990 1 Fe s 132 1.759738 2 S s
57 -1.262251 1 Fe dyy 59 -1.262251 1 Fe dzz
125 -1.156140 2 S s 15 -0.926228 1 Fe px
24 0.844327 1 Fe px 51 -0.431924 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 2.318844D-02
MO Center= -6.8D-02, 1.6D-09, 2.6D-10, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -3.496028 1 Fe py 16 3.367351 1 Fe py
134 2.118079 2 S py 55 -1.518983 1 Fe dxy
19 -1.200346 1 Fe py 28 0.889817 1 Fe py
26 -0.551086 1 Fe pz 13 0.535479 1 Fe py
17 0.530803 1 Fe pz 86 -0.431247 1 Fe fyyy
Vector 42 Occ=0.000000D+00 E= 2.318844D-02
MO Center= -6.8D-02, -1.9D-10, 1.2D-09, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 -3.496028 1 Fe pz 17 3.367351 1 Fe pz
135 2.118079 2 S pz 56 -1.518983 1 Fe dxz
20 -1.200346 1 Fe pz 29 0.889817 1 Fe pz
25 0.551086 1 Fe py 14 0.535479 1 Fe pz
16 -0.530803 1 Fe py 87 -0.431247 1 Fe fyyz
Vector 43 Occ=0.000000D+00 E= 2.525161D-02
MO Center= -5.2D-01, -1.1D-09, -1.1D-09, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.483488 2 S s 7 -20.000353 1 Fe s
24 -10.014630 1 Fe px 15 -3.671933 1 Fe px
54 -3.050914 1 Fe dxx 133 -3.012227 2 S px
57 2.242681 1 Fe dyy 59 2.242681 1 Fe dzz
18 2.096294 1 Fe px 142 -2.094438 2 S px
Vector 44 Occ=0.000000D+00 E= 6.547211D-02
MO Center= -4.5D-01, -4.0D-12, -4.3D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.008735 1 Fe dyz 58 -1.657667 1 Fe dyz
34 -0.629750 1 Fe dyz 155 0.452364 2 S dyz
40 -0.200656 1 Fe dyz 84 0.150168 1 Fe fxyz
109 0.145858 1 Fe gxxyz 116 0.135624 1 Fe gyyyz
118 0.135624 1 Fe gyzzz 149 0.111295 2 S dyz
Vector 45 Occ=0.000000D+00 E= 6.547238D-02
MO Center= -4.5D-01, -3.4D-12, -3.5D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.004366 1 Fe dyy 53 -1.004366 1 Fe dzz
57 -0.828834 1 Fe dyy 59 0.828834 1 Fe dzz
33 -0.314874 1 Fe dyy 35 0.314874 1 Fe dzz
154 0.226182 2 S dyy 156 -0.226182 2 S dzz
39 -0.100327 1 Fe dyy 41 0.100327 1 Fe dzz
Vector 46 Occ=0.000000D+00 E= 6.884679D-02
MO Center= 3.5D-01, 2.8D-12, 3.4D-12, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 22.596428 1 Fe s 132 -12.974915 2 S s
24 6.097630 1 Fe px 133 5.336871 2 S px
57 -4.645362 1 Fe dyy 59 -4.645362 1 Fe dzz
8 3.725869 1 Fe s 54 -3.301015 1 Fe dxx
5 -2.611550 1 Fe s 48 -2.324879 1 Fe dxx
Vector 47 Occ=0.000000D+00 E= 8.249734D-02
MO Center= -9.3D-01, 1.0D-11, -1.5D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.410336 1 Fe dxz 135 -2.178112 2 S pz
50 -1.944758 1 Fe dxz 55 -1.644722 1 Fe dxy
134 1.486261 2 S py 49 1.327029 1 Fe dxy
144 0.971287 2 S pz 26 0.772081 1 Fe pz
143 -0.662770 2 S py 32 0.571885 1 Fe dxz
Vector 48 Occ=0.000000D+00 E= 8.249734D-02
MO Center= -9.3D-01, -7.2D-11, -4.9D-11, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.410336 1 Fe dxy 134 -2.178112 2 S py
49 -1.944758 1 Fe dxy 56 1.644722 1 Fe dxz
135 -1.486261 2 S pz 50 -1.327029 1 Fe dxz
143 0.971287 2 S py 25 0.772081 1 Fe py
144 0.662770 2 S pz 31 0.571885 1 Fe dxy
Vector 49 Occ=0.000000D+00 E= 9.483669D-02
MO Center= -5.2D-01, 5.4D-11, 5.6D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 29.673612 2 S s 7 -24.191738 1 Fe s
24 -15.446474 1 Fe px 133 -8.012221 2 S px
15 4.861141 1 Fe px 54 -4.092380 1 Fe dxx
8 3.276952 1 Fe s 125 -2.597537 2 S s
4 -2.335791 1 Fe s 18 -2.305889 1 Fe px
Vector 50 Occ=0.000000D+00 E= 1.516598D-01
MO Center= 1.5D-01, -1.9D-11, -2.0D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.777694 1 Fe s 132 -20.438810 2 S s
24 10.628472 1 Fe px 15 7.870840 1 Fe px
18 -5.503731 1 Fe px 125 -4.932322 2 S s
142 4.751242 2 S px 57 -3.635868 1 Fe dyy
59 -3.635868 1 Fe dzz 133 2.441650 2 S px
Vector 51 Occ=0.000000D+00 E= 1.856097D-01
MO Center= 7.4D-01, 1.0D-11, 9.6D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.406388 2 S dyz 52 -1.037062 1 Fe dyz
84 0.653277 1 Fe fxyz 58 0.385424 1 Fe dyz
149 0.304530 2 S dyz 34 0.253991 1 Fe dyz
40 0.073632 1 Fe dyz 116 -0.058271 1 Fe gyyyz
118 -0.058271 1 Fe gyzzz 74 -0.041709 1 Fe fxyz
Vector 52 Occ=0.000000D+00 E= 1.856097D-01
MO Center= 7.4D-01, 9.2D-12, 8.5D-12, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.703194 2 S dyy 156 -0.703194 2 S dzz
51 -0.518532 1 Fe dyy 53 0.518532 1 Fe dzz
83 0.326639 1 Fe fxyy 85 -0.326639 1 Fe fxzz
57 0.192713 1 Fe dyy 59 -0.192713 1 Fe dzz
148 0.152265 2 S dyy 150 -0.152265 2 S dzz
Vector 53 Occ=0.000000D+00 E= 1.870363D-01
MO Center= 1.4D+00, -8.6D-12, -7.5D-12, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.748302 2 S pz 135 2.715273 2 S pz
143 -1.262962 2 S py 134 1.247783 2 S py
141 0.777453 2 S pz 17 0.511779 1 Fe pz
29 -0.495553 1 Fe pz 56 -0.483174 1 Fe dxz
20 -0.458089 1 Fe pz 153 -0.388993 2 S dxz
Vector 54 Occ=0.000000D+00 E= 1.870363D-01
MO Center= 1.4D+00, -6.4D-12, -7.7D-12, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.748302 2 S py 134 2.715273 2 S py
144 1.262962 2 S pz 135 -1.247783 2 S pz
140 0.777453 2 S py 16 0.511779 1 Fe py
28 -0.495553 1 Fe py 55 -0.483174 1 Fe dxy
19 -0.458089 1 Fe py 152 -0.388993 2 S dxy
Vector 55 Occ=0.000000D+00 E= 2.291553D-01
MO Center= 1.3D-01, -9.4D-12, -9.7D-12, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.399805 2 S s 15 -10.703768 1 Fe px
7 -10.492631 1 Fe s 18 6.351463 1 Fe px
24 -5.217391 1 Fe px 133 -4.454868 2 S px
48 -3.323922 1 Fe dxx 4 -1.720403 1 Fe s
12 -1.322681 1 Fe px 8 1.254554 1 Fe s
Vector 56 Occ=0.000000D+00 E= 2.963620D-01
MO Center= 1.1D+00, -4.9D-12, -5.3D-12, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.749272 2 S s 7 -5.910692 1 Fe s
15 -5.520024 1 Fe px 24 -5.487371 1 Fe px
142 -3.895892 2 S px 54 -2.885924 1 Fe dxx
18 2.778799 1 Fe px 125 -2.147036 2 S s
48 -1.496990 1 Fe dxx 51 -1.501330 1 Fe dyy
Vector 57 Occ=0.000000D+00 E= 3.299552D-01
MO Center= 6.5D-01, 4.7D-12, 5.8D-12, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.349724 1 Fe pz 16 1.957247 1 Fe py
144 -1.899963 2 S pz 135 1.825883 2 S pz
50 1.580166 1 Fe dxz 143 -1.582611 2 S py
134 1.520904 2 S py 49 1.316229 1 Fe dxy
20 -1.267385 1 Fe pz 56 -1.092396 1 Fe dxz
Vector 58 Occ=0.000000D+00 E= 3.299552D-01
MO Center= 6.5D-01, 2.8D-13, -4.0D-13, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.349724 1 Fe py 17 -1.957247 1 Fe pz
143 -1.899963 2 S py 134 1.825883 2 S py
49 1.580166 1 Fe dxy 144 1.582611 2 S pz
135 -1.520904 2 S pz 50 -1.316229 1 Fe dxz
19 -1.267385 1 Fe py 55 -1.092396 1 Fe dxy
Vector 59 Occ=0.000000D+00 E= 3.610016D-01
MO Center= -9.7D-01, -4.7D-11, -4.3D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.074079 1 Fe s 48 -6.771793 1 Fe dxx
51 -6.097765 1 Fe dyy 53 -6.097765 1 Fe dzz
57 -5.267222 1 Fe dyy 59 -5.267222 1 Fe dzz
54 -5.156858 1 Fe dxx 8 3.732856 1 Fe s
125 3.537493 2 S s 132 -2.619690 2 S s
Vector 60 Occ=0.000000D+00 E= 3.782032D-01
MO Center= -6.7D-01, 6.9D-11, 5.1D-12, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 8.548423 1 Fe py 19 -3.201881 1 Fe py
81 -2.562597 1 Fe fxxy 25 -2.516288 1 Fe py
86 -2.519298 1 Fe fyyy 88 -2.519297 1 Fe fyzz
13 1.831001 1 Fe py 134 0.989796 2 S py
76 -0.637553 1 Fe fyyy 78 -0.637553 1 Fe fyzz
Vector 61 Occ=0.000000D+00 E= 3.782032D-01
MO Center= -6.7D-01, -2.0D-12, 5.9D-11, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 8.548423 1 Fe pz 20 -3.201881 1 Fe pz
82 -2.562597 1 Fe fxxz 26 -2.516288 1 Fe pz
87 -2.519297 1 Fe fyyz 89 -2.519298 1 Fe fzzz
14 1.831001 1 Fe pz 135 0.989796 2 S pz
77 -0.637553 1 Fe fyyz 79 -0.637553 1 Fe fzzz
Vector 62 Occ=0.000000D+00 E= 4.727212D-01
MO Center= 9.6D-01, -9.1D-12, -9.2D-12, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.441292 1 Fe px 132 17.160479 2 S s
125 -14.802170 2 S s 7 -13.254334 1 Fe s
18 -12.857651 1 Fe px 24 -8.420947 1 Fe px
133 -5.785547 2 S px 142 4.122963 2 S px
124 3.573181 2 S s 5 2.794816 1 Fe s
Vector 63 Occ=0.000000D+00 E= 5.627975D-01
MO Center= -1.5D-01, 3.2D-12, 3.3D-12, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 15.765362 1 Fe s 132 -11.125114 2 S s
24 6.550774 1 Fe px 51 -2.478674 1 Fe dyy
53 -2.478674 1 Fe dzz 80 2.380831 1 Fe fxxx
125 -2.312769 2 S s 57 -2.178768 1 Fe dyy
59 -2.178768 1 Fe dzz 4 2.111752 1 Fe s
Vector 64 Occ=0.000000D+00 E= 5.816571D-01
MO Center= -7.4D-01, 2.2D-13, 7.1D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.425885 1 Fe fyyz 89 -0.808632 1 Fe fzzz
77 -0.108130 1 Fe fyyz 67 0.053836 1 Fe fyyz
79 0.036042 1 Fe fzzz 88 0.033754 1 Fe fyzz
112 -0.025913 1 Fe gxyyz
Vector 65 Occ=0.000000D+00 E= 5.816571D-01
MO Center= -7.4D-01, 2.2D-13, 7.1D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.425885 1 Fe fyzz 86 -0.808632 1 Fe fyyy
78 -0.108130 1 Fe fyzz 68 0.053836 1 Fe fyzz
76 0.036042 1 Fe fyyy 87 -0.033754 1 Fe fyyz
113 -0.025913 1 Fe gxyzz
Vector 66 Occ=0.000000D+00 E= 6.224342D-01
MO Center= -6.0D-01, 1.1D-13, 6.0D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.010837 1 Fe fxyz 155 -0.605224 2 S dyz
52 0.201749 1 Fe dyz 74 -0.182330 1 Fe fxyz
149 -0.157267 2 S dyz 64 0.087025 1 Fe fxyz
40 -0.069886 1 Fe dyz 34 -0.053071 1 Fe dyz
58 -0.036565 1 Fe dyz 109 -0.029593 1 Fe gxxyz
Vector 67 Occ=0.000000D+00 E= 6.224343D-01
MO Center= -6.0D-01, 1.0D-13, 5.8D-13, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.005419 1 Fe fxyy 85 -2.005419 1 Fe fxzz
154 -0.302612 2 S dyy 156 0.302612 2 S dzz
51 0.100869 1 Fe dyy 53 -0.100869 1 Fe dzz
73 -0.091165 1 Fe fxyy 75 0.091165 1 Fe fxzz
148 -0.078633 2 S dyy 150 0.078633 2 S dzz
Vector 68 Occ=0.000000D+00 E= 6.687025D-01
MO Center= -7.3D-01, -4.8D-13, -1.4D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.232199 1 Fe dyz 34 3.217661 1 Fe dyz
52 -2.104850 1 Fe dyz 109 -1.482698 1 Fe gxxyz
116 -1.484238 1 Fe gyyyz 118 -1.484238 1 Fe gyzzz
46 0.871046 1 Fe dyz 58 0.719748 1 Fe dyz
101 -0.387445 1 Fe gyyyz 103 -0.387445 1 Fe gyzzz
Vector 69 Occ=0.000000D+00 E= 6.687033D-01
MO Center= -7.3D-01, -4.1D-13, -1.3D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.116100 1 Fe dyy 41 -2.116100 1 Fe dzz
33 1.608830 1 Fe dyy 35 -1.608830 1 Fe dzz
51 -1.052426 1 Fe dyy 53 1.052426 1 Fe dzz
108 -0.741349 1 Fe gxxyy 110 0.741349 1 Fe gxxzz
115 -0.742119 1 Fe gyyyy 119 0.742119 1 Fe gzzzz
Vector 70 Occ=0.000000D+00 E= 6.966462D-01
MO Center= -1.0D+00, 6.9D-12, -3.5D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.097646 1 Fe dxy 31 3.135118 1 Fe dxy
49 -2.568255 1 Fe dxy 16 -1.917959 1 Fe py
19 1.489928 1 Fe py 111 -1.443710 1 Fe gxyyy
113 -1.443710 1 Fe gxyzz 106 -1.416713 1 Fe gxxxy
55 1.159104 1 Fe dxy 134 -1.112055 2 S py
Vector 71 Occ=0.000000D+00 E= 6.966462D-01
MO Center= -1.0D+00, 7.2D-13, 7.1D-12, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.097646 1 Fe dxz 32 3.135118 1 Fe dxz
50 -2.568255 1 Fe dxz 17 -1.917959 1 Fe pz
20 1.489928 1 Fe pz 112 -1.443710 1 Fe gxyyz
114 -1.443710 1 Fe gxzzz 107 -1.416713 1 Fe gxxxz
56 1.159104 1 Fe dxz 135 -1.112055 2 S pz
Vector 72 Occ=0.000000D+00 E= 7.898908D-01
MO Center= -9.3D-01, -2.4D-12, -2.2D-12, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.469535 1 Fe px 132 -8.696632 2 S s
7 7.420831 1 Fe s 18 -6.938075 1 Fe px
24 3.685844 1 Fe px 48 3.153733 1 Fe dxx
83 -2.467883 1 Fe fxyy 85 -2.467883 1 Fe fxzz
133 2.317533 2 S px 125 -1.638182 2 S s
Vector 73 Occ=0.000000D+00 E= 8.688858D-01
MO Center= -8.3D-02, 2.0D-13, 2.2D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.356625 1 Fe fxxz 17 1.668704 1 Fe pz
81 1.617238 1 Fe fxxy 38 1.482839 1 Fe dxz
153 1.325438 2 S dxz 32 1.157850 1 Fe dxz
16 1.145151 1 Fe py 37 1.017601 1 Fe dxy
152 0.909584 2 S dxy 20 -0.900457 1 Fe pz
Vector 74 Occ=0.000000D+00 E= 8.688858D-01
MO Center= -8.3D-02, 5.0D-13, -3.1D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.356625 1 Fe fxxy 16 1.668704 1 Fe py
82 -1.617238 1 Fe fxxz 37 1.482839 1 Fe dxy
152 1.325438 2 S dxy 31 1.157850 1 Fe dxy
17 -1.145151 1 Fe pz 38 -1.017601 1 Fe dxz
153 -0.909584 2 S dxz 19 -0.900457 1 Fe py
Vector 75 Occ=0.000000D+00 E= 9.116897D-01
MO Center= -7.7D-01, -1.7D-12, -2.2D-13, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.891201 1 Fe s 5 10.899128 1 Fe s
36 -9.210856 1 Fe dxx 39 -9.007899 1 Fe dyy
41 -9.007899 1 Fe dzz 48 -8.912692 1 Fe dxx
51 -8.217399 1 Fe dyy 53 -8.217399 1 Fe dzz
30 -7.805733 1 Fe dxx 33 -7.657719 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.196330D+00
MO Center= -2.8D-03, -5.9D-14, -1.0D-14, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.453595 1 Fe px 15 -6.253266 1 Fe px
125 -5.361853 2 S s 5 4.104240 1 Fe s
83 -4.001181 1 Fe fxyy 85 -4.001181 1 Fe fxzz
39 -3.404254 1 Fe dyy 41 -3.404254 1 Fe dzz
6 -2.718967 1 Fe s 33 -2.627071 1 Fe dyy
Vector 77 Occ=0.000000D+00 E= 1.255244D+00
MO Center= 6.9D-02, -1.3D-12, -1.3D-12, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 29.330911 1 Fe px 15 -24.313790 1 Fe px
125 8.082080 2 S s 80 -4.853089 1 Fe fxxx
132 -4.775365 2 S s 83 -2.962404 1 Fe fxyy
85 -2.962404 1 Fe fxzz 7 2.721356 1 Fe s
5 -2.391197 1 Fe s 154 -2.346012 2 S dyy
Vector 78 Occ=0.000000D+00 E= 1.263687D+00
MO Center= -7.4D-01, 2.7D-12, 2.3D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.451487 1 Fe py 16 -24.926353 1 Fe py
81 -5.474170 1 Fe fxxy 86 -5.344251 1 Fe fyyy
88 -5.344252 1 Fe fyzz 13 2.407524 1 Fe py
22 -1.560446 1 Fe py 25 -1.473196 1 Fe py
76 -1.184506 1 Fe fyyy 78 -1.184506 1 Fe fyzz
Vector 79 Occ=0.000000D+00 E= 1.263687D+00
MO Center= -7.4D-01, 3.7D-14, 1.7D-12, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.451487 1 Fe pz 17 -24.926353 1 Fe pz
82 -5.474170 1 Fe fxxz 87 -5.344252 1 Fe fyyz
89 -5.344251 1 Fe fzzz 14 2.407524 1 Fe pz
23 -1.560446 1 Fe pz 26 -1.473196 1 Fe pz
77 -1.184506 1 Fe fyyz 79 -1.184506 1 Fe fzzz
Vector 80 Occ=0.000000D+00 E= 1.436225D+00
MO Center= 7.2D-01, -1.1D-12, -9.9D-13, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -13.777724 2 S s 18 -13.626999 1 Fe px
7 13.216233 1 Fe s 125 12.548596 2 S s
24 6.623501 1 Fe px 80 5.827395 1 Fe fxxx
15 5.622517 1 Fe px 151 -5.069001 2 S dxx
83 3.531794 1 Fe fxyy 85 3.531794 1 Fe fxzz
Vector 81 Occ=0.000000D+00 E= 1.510226D+00
MO Center= 1.3D+00, 1.0D-13, 1.5D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 2.076991 2 S pz 138 -1.720457 2 S pz
144 -1.654080 2 S pz 20 1.324761 1 Fe pz
135 1.209296 2 S pz 82 -1.054302 1 Fe fxxz
140 0.716247 2 S py 38 -0.694413 1 Fe dxz
17 -0.679585 1 Fe pz 137 -0.593297 2 S py
Vector 82 Occ=0.000000D+00 E= 1.510226D+00
MO Center= 1.3D+00, 2.9D-13, 1.2D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 2.076991 2 S py 137 -1.720457 2 S py
143 -1.654080 2 S py 19 1.324761 1 Fe py
134 1.209296 2 S py 81 -1.054302 1 Fe fxxy
141 -0.716247 2 S pz 37 -0.694413 1 Fe dxy
16 -0.679585 1 Fe py 138 0.593297 2 S pz
Vector 83 Occ=0.000000D+00 E= 1.858269D+00
MO Center= 9.7D-01, -8.7D-15, -1.0D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.698018 2 S px 80 3.153246 1 Fe fxxx
30 2.823406 1 Fe dxx 36 2.810163 1 Fe dxx
151 -2.793006 2 S dxx 5 2.464304 1 Fe s
39 -2.310119 1 Fe dyy 41 -2.310119 1 Fe dzz
6 -2.106132 1 Fe s 136 -1.981669 2 S px
Vector 84 Occ=0.000000D+00 E= 1.927298D+00
MO Center= 1.3D+00, -1.0D-13, -1.6D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.910589 2 S dyz 155 -1.246134 2 S dyz
109 -0.397783 1 Fe gxxyz 74 0.346466 1 Fe fxyz
84 0.338291 1 Fe fxyz 52 0.151856 1 Fe dyz
34 0.141414 1 Fe dyz 40 0.095234 1 Fe dyz
116 -0.061861 1 Fe gyyyz 118 -0.061861 1 Fe gyzzz
Vector 85 Occ=0.000000D+00 E= 1.927298D+00
MO Center= 1.3D+00, -1.1D-13, -1.7D-13, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.955294 2 S dyy 150 -0.955294 2 S dzz
154 -0.623067 2 S dyy 156 0.623067 2 S dzz
108 -0.198892 1 Fe gxxyy 110 0.198892 1 Fe gxxzz
73 0.173233 1 Fe fxyy 75 -0.173233 1 Fe fxzz
83 0.169145 1 Fe fxyy 85 -0.169145 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.034931D+00
MO Center= 1.6D-01, -3.1D-13, 5.0D-14, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 -10.032330 1 Fe dxx 5 9.625032 1 Fe s
30 -9.220347 1 Fe dxx 39 -7.951390 1 Fe dyy
41 -7.951390 1 Fe dzz 7 7.862279 1 Fe s
33 -7.457394 1 Fe dyy 35 -7.457394 1 Fe dzz
18 -6.462692 1 Fe px 48 -4.809878 1 Fe dxx
Vector 87 Occ=0.000000D+00 E= 2.091021D+00
MO Center= 1.2D+00, 6.0D-14, 9.0D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.591070 2 S dxz 153 -1.587218 2 S dxz
32 -1.162586 1 Fe dxz 146 1.096305 2 S dxy
152 -1.093651 2 S dxy 38 -1.036011 1 Fe dxz
31 -0.801064 1 Fe dxy 37 -0.713849 1 Fe dxy
112 0.689159 1 Fe gxyyz 114 0.689159 1 Fe gxzzz
Vector 88 Occ=0.000000D+00 E= 2.091021D+00
MO Center= 1.2D+00, 1.0D-13, -6.3D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.591070 2 S dxy 152 -1.587218 2 S dxy
31 -1.162586 1 Fe dxy 147 -1.096305 2 S dxz
153 1.093651 2 S dxz 37 -1.036011 1 Fe dxy
32 0.801064 1 Fe dxz 38 0.713849 1 Fe dxz
111 0.689159 1 Fe gxyyy 113 0.689159 1 Fe gxyzz
Vector 89 Occ=0.000000D+00 E= 2.199934D+00
MO Center= 4.6D-02, -1.4D-13, 8.8D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 11.914010 1 Fe s 18 11.407626 1 Fe px
5 10.270750 1 Fe s 15 -8.640935 1 Fe px
39 -7.967564 1 Fe dyy 41 -7.967564 1 Fe dzz
36 -7.319217 1 Fe dxx 33 -7.008964 1 Fe dyy
35 -7.008964 1 Fe dzz 30 -6.820547 1 Fe dxx
Vector 90 Occ=0.000000D+00 E= 2.233484D+00
MO Center= -7.9D-01, -4.6D-14, 7.7D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.069851 1 Fe dyz 40 3.753061 1 Fe dyz
116 -3.652933 1 Fe gyyyz 118 -3.652933 1 Fe gyzzz
109 -3.525181 1 Fe gxxyz 52 -1.146689 1 Fe dyz
46 0.815367 1 Fe dyz 94 -0.660475 1 Fe gxxyz
101 -0.643528 1 Fe gyyyz 103 -0.643528 1 Fe gyzzz
Vector 91 Occ=0.000000D+00 E= 2.233485D+00
MO Center= -7.9D-01, -5.4D-14, 7.6D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.534924 1 Fe dyy 35 -2.534924 1 Fe dzz
39 1.876531 1 Fe dyy 41 -1.876531 1 Fe dzz
115 -1.826466 1 Fe gyyyy 119 1.826466 1 Fe gzzzz
108 -1.762590 1 Fe gxxyy 110 1.762590 1 Fe gxxzz
51 -0.573345 1 Fe dyy 53 0.573345 1 Fe dzz
Vector 92 Occ=0.000000D+00 E= 2.285050D+00
MO Center= -7.6D-01, 6.8D-14, 1.3D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 5.096413 1 Fe dxy 37 3.845035 1 Fe dxy
106 -3.749840 1 Fe gxxxy 111 -3.509305 1 Fe gxyyy
113 -3.509305 1 Fe gxyzz 49 -1.408296 1 Fe dxy
32 -0.907976 1 Fe dxz 43 0.844055 1 Fe dxy
38 -0.685030 1 Fe dxz 107 0.668071 1 Fe gxxxz
Vector 93 Occ=0.000000D+00 E= 2.285050D+00
MO Center= -7.6D-01, -2.7D-13, 9.9D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 5.096413 1 Fe dxz 38 3.845035 1 Fe dxz
107 -3.749840 1 Fe gxxxz 112 -3.509305 1 Fe gxyyz
114 -3.509305 1 Fe gxzzz 50 -1.408296 1 Fe dxz
31 0.907976 1 Fe dxy 44 0.844055 1 Fe dxz
37 0.685030 1 Fe dxy 106 -0.668071 1 Fe gxxxy
Vector 94 Occ=0.000000D+00 E= 2.326807D+00
MO Center= -7.5D-01, -2.3D-14, -7.2D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.518393 1 Fe fyzz 88 -1.325986 1 Fe fyzz
77 1.126076 1 Fe fyyz 76 -0.839464 1 Fe fyyy
87 -0.592903 1 Fe fyyz 86 0.441994 1 Fe fyyy
79 -0.375358 1 Fe fzzz 89 0.197634 1 Fe fzzz
113 -0.144324 1 Fe gxyzz 68 0.138132 1 Fe fyzz
Vector 95 Occ=0.000000D+00 E= 2.326807D+00
MO Center= -7.5D-01, -2.3D-14, -7.1D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.518393 1 Fe fyyz 87 -1.325986 1 Fe fyyz
78 -1.126076 1 Fe fyzz 79 -0.839464 1 Fe fzzz
88 0.592903 1 Fe fyzz 89 0.441994 1 Fe fzzz
76 0.375358 1 Fe fyyy 86 -0.197634 1 Fe fyyy
112 -0.144324 1 Fe gxyyz 67 0.138132 1 Fe fyyz
Vector 96 Occ=0.000000D+00 E= 2.359617D+00
MO Center= -4.9D-01, -8.5D-13, 1.9D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.322997 1 Fe dyy 41 -4.322997 1 Fe dzz
5 4.097416 1 Fe s 33 -4.036975 1 Fe dyy
35 -4.036975 1 Fe dzz 132 3.645399 2 S s
18 3.618516 1 Fe px 30 3.202730 1 Fe dxx
105 -2.959527 1 Fe gxxxx 139 2.805169 2 S px
Vector 97 Occ=0.000000D+00 E= 2.372325D+00
MO Center= -6.7D-01, 5.3D-13, 5.4D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.250120 1 Fe fxyy 75 -2.250120 1 Fe fxzz
83 -1.252218 1 Fe fxyy 85 1.252218 1 Fe fxzz
33 -0.234840 1 Fe dyy 35 0.234840 1 Fe dzz
108 0.185625 1 Fe gxxyy 110 -0.185625 1 Fe gxxzz
115 0.172895 1 Fe gyyyy 119 -0.172895 1 Fe gzzzz
Vector 98 Occ=0.000000D+00 E= 2.372325D+00
MO Center= -6.7D-01, 5.4D-13, 5.3D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.500241 1 Fe fxyz 84 -2.504436 1 Fe fxyz
34 -0.469677 1 Fe dyz 109 0.371249 1 Fe gxxyz
116 0.345788 1 Fe gyyyz 118 0.345788 1 Fe gyzzz
40 -0.342645 1 Fe dyz 155 0.298417 2 S dyz
64 0.242761 1 Fe fxyz 149 -0.192502 2 S dyz
Vector 99 Occ=0.000000D+00 E= 2.427460D+00
MO Center= -6.3D-01, 6.7D-13, -3.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.558428 1 Fe fxxy 19 2.059052 1 Fe py
16 -2.013654 1 Fe py 81 -1.953857 1 Fe fxxy
72 -1.251914 1 Fe fxxz 20 -1.007554 1 Fe pz
17 0.985340 1 Fe pz 82 0.956079 1 Fe fxxz
106 0.819328 1 Fe gxxxy 76 -0.699127 1 Fe fyyy
Vector 100 Occ=0.000000D+00 E= 2.427460D+00
MO Center= -6.3D-01, 7.9D-14, 2.4D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.558428 1 Fe fxxz 20 2.059052 1 Fe pz
17 -2.013654 1 Fe pz 82 -1.953857 1 Fe fxxz
71 1.251914 1 Fe fxxy 19 1.007554 1 Fe py
16 -0.985340 1 Fe py 81 -0.956079 1 Fe fxxy
107 0.819328 1 Fe gxxxz 77 -0.699126 1 Fe fyyz
Vector 101 Occ=0.000000D+00 E= 2.494939D+00
MO Center= -7.1D-01, -3.8D-13, -1.9D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.655115 1 Fe px 18 -6.293831 1 Fe px
125 -2.387556 2 S s 73 1.796734 1 Fe fxyy
75 1.796734 1 Fe fxzz 83 -1.687387 1 Fe fxyy
85 -1.687387 1 Fe fxzz 30 -1.483954 1 Fe dxx
48 1.407462 1 Fe dxx 36 -1.395953 1 Fe dxx
Vector 102 Occ=0.000000D+00 E= 2.991072D+00
MO Center= -7.4D-01, -3.7D-14, -2.0D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.110174 1 Fe gyyyz 118 -3.110174 1 Fe gyzzz
101 -0.307465 1 Fe gyyyz 103 0.307465 1 Fe gyzzz
Vector 103 Occ=0.000000D+00 E= 2.991072D+00
MO Center= -7.4D-01, -3.7D-14, -2.0D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.663784 1 Fe gyyzz 115 -0.778282 1 Fe gyyyy
119 -0.778282 1 Fe gzzzz 102 -0.461395 1 Fe gyyzz
100 0.076767 1 Fe gyyyy 104 0.076767 1 Fe gzzzz
4 -0.045312 1 Fe s
Vector 104 Occ=0.000000D+00 E= 3.005663D+00
MO Center= -7.3D-01, 5.7D-14, -9.5D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.323344 1 Fe gxyyz 114 -2.107788 1 Fe gxzzz
113 -1.890668 1 Fe gxyzz 97 -0.633715 1 Fe gxyyz
111 0.630224 1 Fe gxyyy 99 0.211238 1 Fe gxzzz
98 0.189480 1 Fe gxyzz 96 -0.063160 1 Fe gxyyy
77 0.062703 1 Fe fyyz
Vector 105 Occ=0.000000D+00 E= 3.005663D+00
MO Center= -7.3D-01, 5.6D-14, -9.5D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.323344 1 Fe gxyzz 111 -2.107788 1 Fe gxyyy
112 1.890668 1 Fe gxyyz 98 -0.633715 1 Fe gxyzz
114 -0.630224 1 Fe gxzzz 96 0.211238 1 Fe gxyyy
97 -0.189480 1 Fe gxyyz 99 0.063160 1 Fe gxzzz
78 0.062703 1 Fe fyzz
Vector 106 Occ=0.000000D+00 E= 3.019594D+00
MO Center= -7.1D-01, 4.2D-14, -8.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.125916 1 Fe gxxyz 116 -1.122570 1 Fe gyyyz
118 -1.122570 1 Fe gyzzz 94 -0.697227 1 Fe gxxyz
155 -0.213035 2 S dyz 84 0.140108 1 Fe fxyz
101 0.129103 1 Fe gyyyz 103 0.129103 1 Fe gyzzz
149 0.129080 2 S dyz 34 -0.076489 1 Fe dyz
Vector 107 Occ=0.000000D+00 E= 3.019594D+00
MO Center= -7.1D-01, 3.9D-14, -8.8D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.562959 1 Fe gxxyy 110 -3.562959 1 Fe gxxzz
115 -0.561285 1 Fe gyyyy 119 0.561285 1 Fe gzzzz
93 -0.348615 1 Fe gxxyy 95 0.348615 1 Fe gxxzz
154 -0.106518 2 S dyy 156 0.106518 2 S dzz
83 0.070053 1 Fe fxyy 85 -0.070053 1 Fe fxzz
Vector 108 Occ=0.000000D+00 E= 3.112476D+00
MO Center= -7.0D-01, 1.4D-13, -5.0D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 43.861124 1 Fe py 16 -36.298024 1 Fe py
86 -3.868421 1 Fe fyyy 88 -3.868422 1 Fe fyzz
81 -2.962603 1 Fe fxxy 71 -2.595390 1 Fe fxxy
13 2.570420 1 Fe py 106 2.364470 1 Fe gxxxy
111 -2.228843 1 Fe gxyyy 113 -2.228852 1 Fe gxyzz
Vector 109 Occ=0.000000D+00 E= 3.112476D+00
MO Center= -7.0D-01, 4.9D-15, -2.3D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 43.861124 1 Fe pz 17 -36.298024 1 Fe pz
87 -3.868422 1 Fe fyyz 89 -3.868421 1 Fe fzzz
82 -2.962603 1 Fe fxxz 72 -2.595390 1 Fe fxxz
14 2.570420 1 Fe pz 107 2.364470 1 Fe gxxxz
112 -2.228852 1 Fe gxyyz 114 -2.228843 1 Fe gxzzz
Vector 110 Occ=0.000000D+00 E= 3.156591D+00
MO Center= -7.4D-01, 7.8D-14, 2.7D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 56.820104 1 Fe py 16 -47.415670 1 Fe py
81 -5.414657 1 Fe fxxy 86 -4.661500 1 Fe fyyy
88 -4.661501 1 Fe fyzz 13 3.145352 1 Fe py
76 -2.777675 1 Fe fyyy 78 -2.777675 1 Fe fyzz
22 -2.707610 1 Fe py 71 -2.451457 1 Fe fxxy
Vector 111 Occ=0.000000D+00 E= 3.156591D+00
MO Center= -7.4D-01, 2.4D-14, -4.4D-13, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 56.820104 1 Fe pz 17 -47.415670 1 Fe pz
82 -5.414657 1 Fe fxxz 87 -4.661501 1 Fe fyyz
89 -4.661500 1 Fe fzzz 14 3.145352 1 Fe pz
77 -2.777675 1 Fe fyyz 79 -2.777675 1 Fe fzzz
23 -2.707610 1 Fe pz 72 -2.451457 1 Fe fxxz
Vector 112 Occ=0.000000D+00 E= 3.247323D+00
MO Center= -6.7D-01, 1.5D-13, 2.1D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 70.141073 1 Fe px 15 -57.443526 1 Fe px
80 -6.981445 1 Fe fxxx 83 -6.375292 1 Fe fxyy
85 -6.375292 1 Fe fxzz 12 4.113593 1 Fe px
21 -3.513175 1 Fe px 70 -3.480488 1 Fe fxxx
7 -3.458215 1 Fe s 73 -3.370835 1 Fe fxyy
Vector 113 Occ=0.000000D+00 E= 3.486991D+00
MO Center= -3.0D-01, 4.8D-14, -3.2D-14, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 8.653492 1 Fe px 15 -6.885210 1 Fe px
7 -4.347760 1 Fe s 132 4.141622 2 S s
108 4.062859 1 Fe gxxyy 110 4.062859 1 Fe gxxzz
80 -3.729877 1 Fe fxxx 125 -3.132825 2 S s
151 3.119938 2 S dxx 30 -2.853959 1 Fe dxx
Vector 114 Occ=0.000000D+00 E= 3.842219D+00
MO Center= 9.4D-01, 1.4D-14, -1.6D-14, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.928375 1 Fe px 125 -10.160829 2 S s
124 -7.231924 2 S s 15 -7.169984 1 Fe px
132 6.441706 2 S s 7 -5.656029 1 Fe s
154 3.697917 2 S dyy 156 3.697917 2 S dzz
151 3.232484 2 S dxx 123 3.080685 2 S s
Vector 115 Occ=0.000000D+00 E= 4.924100D+00
MO Center= -7.7D-01, -7.5D-14, 8.3D-14, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.335069 1 Fe s 36 8.362043 1 Fe dxx
39 7.874504 1 Fe dyy 41 7.874504 1 Fe dzz
30 7.619984 1 Fe dxx 33 7.151154 1 Fe dyy
35 7.151154 1 Fe dzz 48 5.323982 1 Fe dxx
51 5.151218 1 Fe dyy 53 5.151218 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.461213D+00
MO Center= -7.4D-01, 3.1D-14, 1.3D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.412108 1 Fe gyyyz 118 3.412108 1 Fe gyzzz
109 3.379725 1 Fe gxxyz 34 -2.721215 1 Fe dyz
40 -2.056770 1 Fe dyz 46 2.046477 1 Fe dyz
52 0.534708 1 Fe dyz 101 -0.273315 1 Fe gyyyz
103 -0.273315 1 Fe gyzzz 94 -0.223304 1 Fe gxxyz
Vector 117 Occ=0.000000D+00 E= 6.461215D+00
MO Center= -7.4D-01, 3.1D-14, 1.3D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 1.706053 1 Fe gyyyy 119 -1.706053 1 Fe gzzzz
108 1.689861 1 Fe gxxyy 110 -1.689861 1 Fe gxxzz
33 -1.360606 1 Fe dyy 35 1.360606 1 Fe dzz
39 -1.028385 1 Fe dyy 41 1.028385 1 Fe dzz
45 1.023237 1 Fe dyy 47 -1.023237 1 Fe dzz
Vector 118 Occ=0.000000D+00 E= 6.514938D+00
MO Center= -7.4D-01, 3.0D-14, 8.0D-15, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.528256 1 Fe gxyyy 113 3.528256 1 Fe gxyzz
106 3.414604 1 Fe gxxxy 31 -2.865437 1 Fe dxy
37 -2.229590 1 Fe dxy 43 1.985538 1 Fe dxy
19 0.726829 1 Fe py 49 0.606725 1 Fe dxy
16 -0.567374 1 Fe py 112 -0.277314 1 Fe gxyyz
Vector 119 Occ=0.000000D+00 E= 6.514938D+00
MO Center= -7.4D-01, 2.7D-14, 1.8D-13, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.528256 1 Fe gxyyz 114 3.528256 1 Fe gxzzz
107 3.414604 1 Fe gxxxz 32 -2.865437 1 Fe dxz
38 -2.229590 1 Fe dxz 44 1.985538 1 Fe dxz
20 0.726829 1 Fe pz 50 0.606725 1 Fe dxz
17 -0.567374 1 Fe pz 111 0.277314 1 Fe gxyyy
Vector 120 Occ=0.000000D+00 E= 6.582915D+00
MO Center= -7.0D-01, -1.1D-15, 2.5D-14, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.594771 1 Fe px 105 -2.354673 1 Fe gxxxx
18 -2.325224 1 Fe px 30 2.256785 1 Fe dxx
117 2.173314 1 Fe gyyzz 36 1.892073 1 Fe dxx
108 -1.575605 1 Fe gxxyy 110 -1.575605 1 Fe gxxzz
132 1.445056 2 S s 7 -1.300980 1 Fe s
Vector 121 Occ=0.000000D+00 E= 7.030280D+00
MO Center= -7.4D-01, -1.1D-13, -1.3D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 11.567406 1 Fe py 13 9.725578 1 Fe py
71 -8.091641 1 Fe fxxy 76 -8.101274 1 Fe fyyy
78 -8.101274 1 Fe fyzz 22 6.915101 1 Fe py
81 -4.959243 1 Fe fxxy 86 -4.926873 1 Fe fyyy
88 -4.926873 1 Fe fyzz 16 1.327873 1 Fe py
Vector 122 Occ=0.000000D+00 E= 7.030280D+00
MO Center= -7.4D-01, -4.1D-14, -2.9D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.567406 1 Fe pz 14 9.725578 1 Fe pz
72 -8.091641 1 Fe fxxz 77 -8.101274 1 Fe fyyz
79 -8.101274 1 Fe fzzz 23 6.915101 1 Fe pz
82 -4.959243 1 Fe fxxz 87 -4.926873 1 Fe fyyz
89 -4.926873 1 Fe fzzz 17 1.327873 1 Fe pz
Vector 123 Occ=0.000000D+00 E= 7.146207D+00
MO Center= -7.8D-01, 8.3D-14, -5.6D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.344087 1 Fe px 12 10.223614 1 Fe px
70 -8.373617 1 Fe fxxx 73 -8.360608 1 Fe fxyy
75 -8.360608 1 Fe fxzz 21 6.768182 1 Fe px
80 -5.662823 1 Fe fxxx 83 -5.567308 1 Fe fxyy
85 -5.567308 1 Fe fxzz 7 -2.313323 1 Fe s
Vector 124 Occ=0.000000D+00 E= 8.557069D+00
MO Center= -7.4D-01, 3.9D-14, 1.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.562523 1 Fe fyzz 78 -1.326566 1 Fe fyzz
66 -0.854152 1 Fe fyyy 88 0.519581 1 Fe fyzz
76 0.442174 1 Fe fyyy 86 -0.173189 1 Fe fyyy
67 -0.069981 1 Fe fyyz 98 -0.039416 1 Fe gxyzz
77 0.036228 1 Fe fyyz
Vector 125 Occ=0.000000D+00 E= 8.557069D+00
MO Center= -7.4D-01, 3.9D-14, 1.0D-13, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.562523 1 Fe fyyz 77 -1.326566 1 Fe fyyz
69 -0.854152 1 Fe fzzz 87 0.519581 1 Fe fyyz
79 0.442174 1 Fe fzzz 89 -0.173189 1 Fe fzzz
68 0.069981 1 Fe fyzz 97 -0.039416 1 Fe gxyyz
78 -0.036228 1 Fe fyzz
Vector 126 Occ=0.000000D+00 E= 8.605800D+00
MO Center= -7.4D-01, 2.7D-14, 5.9D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094104 1 Fe fxyy 65 -2.094104 1 Fe fxzz
73 -1.090646 1 Fe fxyy 75 1.090646 1 Fe fxzz
83 0.445028 1 Fe fxyy 85 -0.445028 1 Fe fxzz
154 -0.032425 2 S dyy 156 0.032425 2 S dzz
Vector 127 Occ=0.000000D+00 E= 8.605804D+00
MO Center= -7.4D-01, 2.6D-14, 5.9D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.188208 1 Fe fxyz 74 -2.181291 1 Fe fxyz
84 0.890057 1 Fe fxyz 155 -0.064850 2 S dyz
94 0.026662 1 Fe gxxyz
Vector 128 Occ=0.000000D+00 E= 8.640486D+00
MO Center= -7.3D-01, 2.3D-14, 4.2D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 2.599752 1 Fe fxxy 71 -1.433252 1 Fe fxxy
81 0.718351 1 Fe fxxy 66 -0.656217 1 Fe fyyy
68 -0.656133 1 Fe fyzz 62 -0.484503 1 Fe fxxz
76 0.334560 1 Fe fyyy 78 0.334516 1 Fe fyzz
16 0.271057 1 Fe py 72 0.267108 1 Fe fxxz
Vector 129 Occ=0.000000D+00 E= 8.640486D+00
MO Center= -7.3D-01, 1.2D-14, 7.4D-14, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 2.599752 1 Fe fxxz 72 -1.433252 1 Fe fxxz
82 0.718351 1 Fe fxxz 67 -0.656133 1 Fe fyyz
69 -0.656217 1 Fe fzzz 61 0.484503 1 Fe fxxy
77 0.334516 1 Fe fyyz 79 0.334560 1 Fe fzzz
17 0.271057 1 Fe pz 71 -0.267108 1 Fe fxxy
Vector 130 Occ=0.000000D+00 E= 8.683998D+00
MO Center= -7.2D-01, -1.5D-14, 1.1D-13, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.244500 1 Fe px 18 -1.835414 1 Fe px
63 -1.628597 1 Fe fxyy 65 -1.628597 1 Fe fxzz
60 1.079846 1 Fe fxxx 73 0.935406 1 Fe fxyy
75 0.935406 1 Fe fxzz 132 -0.768151 2 S s
70 -0.609970 1 Fe fxxx 7 0.603738 1 Fe s
Vector 131 Occ=0.000000D+00 E= 9.286881D+00
MO Center= -7.4D-01, -4.6D-14, -1.2D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.221021 1 Fe gyyzz 117 -2.385820 1 Fe gyyzz
100 -0.869693 1 Fe gyyyy 104 -0.869693 1 Fe gzzzz
115 0.398685 1 Fe gyyyy 119 0.398685 1 Fe gzzzz
4 0.039400 1 Fe s
Vector 132 Occ=0.000000D+00 E= 9.286882D+00
MO Center= -7.4D-01, -4.6D-14, -1.2D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.480204 1 Fe gyyyz 103 -3.480204 1 Fe gyzzz
116 -1.591595 1 Fe gyyyz 118 1.591595 1 Fe gyzzz
Vector 133 Occ=0.000000D+00 E= 9.320837D+00
MO Center= -7.4D-01, -2.1D-14, -6.2D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.380275 1 Fe gxyzz 113 -3.367327 1 Fe gxyzz
96 -2.460746 1 Fe gxyyy 111 1.122775 1 Fe gxyyy
97 -0.117168 1 Fe gxyyz 112 0.053459 1 Fe gxyyz
99 0.039066 1 Fe gxzzz
Vector 134 Occ=0.000000D+00 E= 9.320837D+00
MO Center= -7.4D-01, -2.1D-14, -6.3D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.380275 1 Fe gxyyz 112 -3.367327 1 Fe gxyyz
99 -2.460746 1 Fe gxzzz 114 1.122775 1 Fe gxzzz
98 0.117168 1 Fe gxyzz 113 -0.053459 1 Fe gxyzz
96 -0.039066 1 Fe gxyyy
Vector 135 Occ=0.000000D+00 E= 9.336096D+00
MO Center= -7.4D-01, -5.6D-15, -6.1D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.891402 1 Fe gxxyz 109 -3.640092 1 Fe gxxyz
101 -1.320916 1 Fe gyyyz 103 -1.320916 1 Fe gyzzz
116 0.580145 1 Fe gyyyz 118 0.580145 1 Fe gyzzz
155 0.063042 2 S dyz 84 -0.048684 1 Fe fxyz
74 0.034840 1 Fe fxyz 34 0.028443 1 Fe dyz
Vector 136 Occ=0.000000D+00 E= 9.336129D+00
MO Center= -7.4D-01, -6.3D-15, -6.2D-14, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.945699 1 Fe gxxyy 95 -3.945699 1 Fe gxxzz
108 -1.820046 1 Fe gxxyy 110 1.820046 1 Fe gxxzz
100 -0.660460 1 Fe gyyyy 104 0.660460 1 Fe gzzzz
115 0.290070 1 Fe gyyyy 119 -0.290070 1 Fe gzzzz
154 0.031521 2 S dyy 156 -0.031521 2 S dzz
Vector 137 Occ=0.000000D+00 E= 9.392462D+00
MO Center= -7.4D-01, -2.1D-14, -7.9D-15, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.686515 1 Fe gxxxy 96 -2.842409 1 Fe gxyyy
98 -2.844106 1 Fe gxyzz 106 -1.706971 1 Fe gxxxy
111 1.430403 1 Fe gxyyy 113 1.431176 1 Fe gxyzz
19 0.778636 1 Fe py 16 -0.683858 1 Fe py
81 -0.391812 1 Fe fxxy 152 -0.238917 2 S dxy
Vector 138 Occ=0.000000D+00 E= 9.392462D+00
MO Center= -7.4D-01, -1.5D-14, -7.4D-14, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.686515 1 Fe gxxxz 97 -2.844106 1 Fe gxyyz
99 -2.842409 1 Fe gxzzz 107 -1.706971 1 Fe gxxxz
112 1.431176 1 Fe gxyyz 114 1.430403 1 Fe gxzzz
20 0.778636 1 Fe pz 17 -0.683858 1 Fe pz
82 -0.391812 1 Fe fxxz 153 -0.238917 2 S dxz
Vector 139 Occ=0.000000D+00 E= 9.579263D+00
MO Center= -7.4D-01, -1.8D-14, -3.5D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.758876 1 Fe gxxyy 95 3.758876 1 Fe gxxzz
108 -2.389043 1 Fe gxxyy 110 -2.389043 1 Fe gxxzz
15 2.353583 1 Fe px 18 -2.013550 1 Fe px
80 1.134950 1 Fe fxxx 139 1.117780 2 S px
90 -1.112036 1 Fe gxxxx 36 1.056820 1 Fe dxx
Vector 140 Occ=0.000000D+00 E= 1.099591D+01
MO Center= -7.5D-01, -4.7D-14, -3.0D-15, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.962273 1 Fe s 3 8.037733 1 Fe s
48 7.021292 1 Fe dxx 51 6.913634 1 Fe dyy
53 6.913634 1 Fe dzz 102 -6.347911 1 Fe gyyzz
93 -6.197697 1 Fe gxxyy 95 -6.197697 1 Fe gxxzz
108 -5.801172 1 Fe gxxyy 110 -5.801172 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.215901D+01
MO Center= 1.3D+00, 1.3D-15, 2.1D-15, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.192738 2 S s 125 4.761613 2 S s
132 -3.299001 2 S s 122 -3.192470 2 S s
7 2.711775 1 Fe s 145 -2.501716 2 S dxx
148 -2.502463 2 S dyy 150 -2.502463 2 S dzz
151 -2.016430 2 S dxx 154 -2.002685 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.716860D+01
MO Center= 1.3D+00, -2.2D-15, -4.8D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.261762 2 S pz 128 -1.110101 2 S pz
138 -0.880517 2 S pz 141 0.571640 2 S pz
130 0.551433 2 S py 44 -0.535518 1 Fe dxz
32 0.492718 1 Fe dxz 127 -0.485152 2 S py
97 -0.406730 1 Fe gxyyz 99 -0.406730 1 Fe gxzzz
Vector 143 Occ=0.000000D+00 E= 1.716860D+01
MO Center= 1.3D+00, 2.4D-15, -7.2D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.261762 2 S py 127 -1.110101 2 S py
137 -0.880517 2 S py 140 0.571640 2 S py
131 -0.551433 2 S pz 43 -0.535518 1 Fe dxy
31 0.492718 1 Fe dxy 128 0.485152 2 S pz
96 -0.406730 1 Fe gxyyy 98 -0.406730 1 Fe gxyzz
Vector 144 Occ=0.000000D+00 E= 1.738884D+01
MO Center= 1.2D+00, 1.4D-16, -3.2D-16, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.423566 1 Fe dxx 42 -2.465170 1 Fe dxx
3 -2.000823 1 Fe s 5 -1.873399 1 Fe s
90 -1.709709 1 Fe gxxxx 15 -1.404462 1 Fe px
129 -1.358872 2 S px 7 -1.279641 1 Fe s
102 1.269329 1 Fe gyyzz 105 -1.243517 1 Fe gxxxx
Vector 145 Occ=0.000000D+00 E= 1.821001D+01
MO Center= -7.5D-01, 6.2D-14, 4.2D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.351550 1 Fe py 13 9.259615 1 Fe py
71 -4.395331 1 Fe fxxy 76 -4.398320 1 Fe fyyy
78 -4.398320 1 Fe fyzz 16 -4.233440 1 Fe py
61 -3.272065 1 Fe fxxy 66 -3.268243 1 Fe fyyy
68 -3.268243 1 Fe fyzz 22 2.507863 1 Fe py
Vector 146 Occ=0.000000D+00 E= 1.821001D+01
MO Center= -7.5D-01, 1.8D-14, 9.5D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.351550 1 Fe pz 14 9.259615 1 Fe pz
72 -4.395331 1 Fe fxxz 77 -4.398320 1 Fe fyyz
79 -4.398320 1 Fe fzzz 17 -4.233440 1 Fe pz
62 -3.272065 1 Fe fxxz 67 -3.268243 1 Fe fyyz
69 -3.268243 1 Fe fzzz 23 2.507863 1 Fe pz
Vector 147 Occ=0.000000D+00 E= 1.830461D+01
MO Center= -7.5D-01, 2.6D-14, 2.8D-14, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.072739 1 Fe px 12 9.502162 1 Fe px
70 -4.553750 1 Fe fxxx 73 -4.530525 1 Fe fxyy
75 -4.530525 1 Fe fxzz 15 -4.247557 1 Fe px
60 -3.258325 1 Fe fxxx 63 -3.261556 1 Fe fxyy
65 -3.261556 1 Fe fxzz 83 -2.731694 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.869272D+01
MO Center= -7.4D-01, -2.5D-14, -5.3D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.004421 1 Fe dyz 46 -14.870280 1 Fe dyz
94 -12.013921 1 Fe gxxyz 101 -12.008022 1 Fe gyyyz
103 -12.008022 1 Fe gyzzz 109 -9.590952 1 Fe gxxyz
116 -9.596551 1 Fe gyyyz 118 -9.596551 1 Fe gyzzz
40 -2.277351 1 Fe dyz 52 -0.665745 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.869272D+01
MO Center= -7.4D-01, -2.8D-14, -5.0D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.002211 1 Fe dyy 35 -9.002211 1 Fe dzz
45 -7.435140 1 Fe dyy 47 7.435140 1 Fe dzz
93 -6.006962 1 Fe gxxyy 95 6.006962 1 Fe gxxzz
100 -6.004011 1 Fe gyyyy 104 6.004011 1 Fe gzzzz
108 -4.795475 1 Fe gxxyy 110 4.795475 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.882335D+01
MO Center= -7.3D-01, 2.1D-14, 4.0D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.251731 1 Fe dxy 43 -14.857766 1 Fe dxy
91 -12.087772 1 Fe gxxxy 96 -12.012656 1 Fe gxyyy
98 -12.012655 1 Fe gxyzz 111 -9.791044 1 Fe gxyyy
113 -9.791045 1 Fe gxyzz 106 -9.667285 1 Fe gxxxy
37 -2.061430 1 Fe dxy 19 -1.138352 1 Fe py
Vector 151 Occ=0.000000D+00 E= 1.882335D+01
MO Center= -7.3D-01, 8.2D-15, -5.4D-15, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.251731 1 Fe dxz 44 -14.857766 1 Fe dxz
92 -12.087772 1 Fe gxxxz 97 -12.012655 1 Fe gxyyz
99 -12.012656 1 Fe gxzzz 112 -9.791045 1 Fe gxyyz
114 -9.791044 1 Fe gxzzz 107 -9.667285 1 Fe gxxxz
38 -2.061430 1 Fe dxz 20 -1.138352 1 Fe pz
Vector 152 Occ=0.000000D+00 E= 1.903874D+01
MO Center= -7.6D-01, -6.9D-14, -5.2D-14, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.284662 1 Fe s 5 26.944796 1 Fe s
33 -26.850244 1 Fe dyy 35 -26.850244 1 Fe dzz
30 -23.649015 1 Fe dxx 6 17.873026 1 Fe s
7 12.542560 1 Fe s 45 11.940246 1 Fe dyy
47 11.940246 1 Fe dzz 4 -9.814998 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.937125D+01
MO Center= -5.7D-01, 1.1D-14, -6.8D-15, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 16.120766 1 Fe dxx 42 -10.417893 1 Fe dxx
90 -7.505690 1 Fe gxxxx 3 -7.117806 1 Fe s
105 -6.661054 1 Fe gxxxx 18 -5.433483 1 Fe px
102 5.317862 1 Fe gyyzz 108 -4.900862 1 Fe gxxyy
110 -4.900862 1 Fe gxxzz 93 -4.677787 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.122740D+01
MO Center= -7.4D-01, -9.1D-16, 7.7D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.188969 1 Fe s 30 -44.343351 1 Fe dxx
33 -44.050718 1 Fe dyy 35 -44.050718 1 Fe dzz
5 36.214905 1 Fe s 2 29.186064 1 Fe s
4 -24.392429 1 Fe s 6 20.311120 1 Fe s
7 16.297133 1 Fe s 51 12.102214 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946168D+02
MO Center= 1.3D+00, -1.2D-16, 1.1D-16, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950271 2 S s 122 -1.741388 2 S s
120 -1.553792 2 S s 124 1.182434 2 S s
125 1.108581 2 S s 123 0.841204 2 S s
132 -0.785635 2 S s 7 0.695038 1 Fe s
145 -0.603644 2 S dxx 148 -0.603556 2 S dyy
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-2.566797D+02
MO Center= -7.4D-01, 4.9D-18, 9.6D-18, r^2= 1.3D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.987079 1 Fe s 2 -0.166781 1 Fe s
3 0.030587 1 Fe s
Vector 2 Occ=1.000000D+00 E=-8.926200D+01
MO Center= 1.3D+00, 3.1D-16, 3.4D-16, r^2= 3.6D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.654062 2 S s 120 0.411127 2 S s
Vector 3 Occ=1.000000D+00 E=-3.039000D+01
MO Center= -7.4D-01, 4.8D-15, 9.2D-15, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.978533 1 Fe s 1 0.178934 1 Fe s
5 0.054776 1 Fe s 4 -0.050676 1 Fe s
3 0.025440 1 Fe s
Vector 4 Occ=1.000000D+00 E=-2.622545D+01
MO Center= -7.4D-01, -1.1D-14, 3.7D-16, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.970003 1 Fe py 11 -0.241562 1 Fe pz
16 -0.026460 1 Fe py
Vector 5 Occ=1.000000D+00 E=-2.622545D+01
MO Center= -7.4D-01, -5.0D-15, -1.4D-14, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.970003 1 Fe pz 10 0.241562 1 Fe py
17 -0.026460 1 Fe pz
Vector 6 Occ=1.000000D+00 E=-2.621858D+01
MO Center= -7.4D-01, -2.3D-15, -2.1D-15, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.999594 1 Fe px 15 -0.026298 1 Fe px
Vector 7 Occ=1.000000D+00 E=-8.242816D+00
MO Center= 1.3D+00, 1.3D-14, 4.6D-14, r^2= 7.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.588099 2 S s 122 0.523652 2 S s
121 -0.321369 2 S s 120 -0.119623 2 S s
124 0.029522 2 S s 125 0.026601 2 S s
Vector 8 Occ=1.000000D+00 E=-6.176350D+00
MO Center= 1.3D+00, -1.6D-15, 1.9D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.709055 2 S px 126 0.377265 2 S px
136 0.057773 2 S px
Vector 9 Occ=1.000000D+00 E=-6.172538D+00
MO Center= 1.3D+00, -7.0D-14, -6.1D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.535653 2 S py 131 0.465488 2 S pz
127 0.284433 2 S py 128 0.247175 2 S pz
137 0.042776 2 S py 138 0.037173 2 S pz
Vector 10 Occ=1.000000D+00 E=-6.172538D+00
MO Center= 1.3D+00, -1.5D-14, 1.1D-14, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.535653 2 S pz 130 -0.465488 2 S py
128 0.284433 2 S pz 127 -0.247175 2 S py
138 0.042776 2 S pz 137 -0.037173 2 S py
Vector 11 Occ=1.000000D+00 E=-3.710422D+00
MO Center= -7.4D-01, 2.3D-14, 1.5D-13, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.829783 1 Fe s 4 -0.236656 1 Fe s
6 -0.085560 1 Fe s 33 0.073258 1 Fe dyy
35 0.073258 1 Fe dzz 30 0.065719 1 Fe dxx
5 0.055056 1 Fe s 2 -0.049314 1 Fe s
48 0.038415 1 Fe dxx 51 0.036870 1 Fe dyy
Vector 12 Occ=1.000000D+00 E=-2.460204D+00
MO Center= -7.3D-01, 1.8D-13, 2.4D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.010785 1 Fe px 18 0.269805 1 Fe px
15 -0.235596 1 Fe px
Vector 13 Occ=1.000000D+00 E=-2.458741D+00
MO Center= -7.4D-01, -1.8D-13, -3.2D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.900092 1 Fe pz 13 0.458487 1 Fe py
20 0.181382 1 Fe pz 17 -0.165242 1 Fe pz
19 0.092392 1 Fe py 16 -0.084171 1 Fe py
Vector 14 Occ=1.000000D+00 E=-2.458741D+00
MO Center= -7.4D-01, -7.9D-14, -1.3D-13, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.900092 1 Fe py 14 -0.458487 1 Fe pz
19 0.181382 1 Fe py 16 -0.165242 1 Fe py
20 -0.092392 1 Fe pz 17 0.084171 1 Fe pz
Vector 15 Occ=1.000000D+00 E=-8.893246D-01
MO Center= 1.1D+00, -4.9D-13, -1.6D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.672613 2 S s 123 -0.349210 2 S s
125 0.261255 2 S s 18 0.216876 1 Fe px
122 -0.217553 2 S s 15 -0.144904 1 Fe px
30 0.142565 1 Fe dxx 121 0.100578 2 S s
151 0.076446 2 S dxx 3 -0.075751 1 Fe s
Vector 16 Occ=1.000000D+00 E=-5.473749D-01
MO Center= 1.0D+00, 1.2D-13, -6.9D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 0.465836 2 S px 18 -0.392532 1 Fe px
30 -0.394023 1 Fe dxx 136 0.258044 2 S px
15 0.253214 1 Fe px 125 0.236684 2 S s
124 0.185058 2 S s 129 -0.177567 2 S px
142 0.145647 2 S px 33 0.128026 1 Fe dyy
Vector 17 Occ=1.000000D+00 E=-5.175333D-01
MO Center= -4.7D-02, 5.2D-13, 7.9D-13, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.088556 1 Fe dxz 31 0.788696 1 Fe dxy
141 0.255678 2 S pz 140 0.185248 2 S py
138 0.125244 2 S pz 50 0.118283 1 Fe dxz
38 0.113305 1 Fe dxz 144 0.091896 2 S pz
137 0.090744 2 S py 131 -0.089258 2 S pz
Vector 18 Occ=1.000000D+00 E=-5.175333D-01
MO Center= -4.7D-02, -1.8D-13, 6.8D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 1.088556 1 Fe dxy 32 -0.788696 1 Fe dxz
140 0.255678 2 S py 141 -0.185248 2 S pz
137 0.125244 2 S py 49 0.118283 1 Fe dxy
37 0.113305 1 Fe dxy 143 0.091896 2 S py
138 -0.090744 2 S pz 130 -0.089258 2 S py
Vector 19 Occ=0.000000D+00 E=-3.554522D-01
MO Center= 4.3D-01, -2.7D-12, -2.6D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.776700 1 Fe dxy 32 0.680837 1 Fe dxz
140 -0.348576 2 S py 141 -0.305553 2 S pz
143 -0.230698 2 S py 144 -0.202224 2 S pz
137 -0.163091 2 S py 138 -0.142962 2 S pz
130 0.114181 2 S py 16 -0.108120 1 Fe py
Vector 20 Occ=0.000000D+00 E=-3.554522D-01
MO Center= 4.3D-01, 3.4D-13, -1.3D-12, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 0.776700 1 Fe dxz 31 -0.680837 1 Fe dxy
141 -0.348576 2 S pz 140 0.305553 2 S py
144 -0.230698 2 S pz 143 0.202224 2 S py
138 -0.163091 2 S pz 137 0.142962 2 S py
131 0.114181 2 S pz 17 -0.108120 1 Fe pz
Vector 21 Occ=0.000000D+00 E=-3.331480D-01
MO Center= -7.3D-01, 1.2D-13, 7.1D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.838928 1 Fe dyy 35 -0.838928 1 Fe dzz
51 0.115674 1 Fe dyy 53 -0.115674 1 Fe dzz
39 0.067448 1 Fe dyy 41 -0.067448 1 Fe dzz
45 0.031908 1 Fe dyy 47 -0.031908 1 Fe dzz
Vector 22 Occ=0.000000D+00 E=-3.331326D-01
MO Center= -7.3D-01, 2.3D-13, 7.0D-13, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.677821 1 Fe dyz 52 0.231387 1 Fe dyz
40 0.134892 1 Fe dyz 46 0.063817 1 Fe dyz
109 0.032734 1 Fe gxxyz 155 0.032604 2 S dyz
Vector 23 Occ=0.000000D+00 E=-3.296314D-01
MO Center= -7.7D-01, 1.7D-12, 4.2D-12, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.654859 1 Fe dxx 18 0.390920 1 Fe px
33 -0.336785 1 Fe dyy 35 -0.336785 1 Fe dzz
15 -0.310277 1 Fe px 4 -0.245191 1 Fe s
5 -0.230900 1 Fe s 6 0.163908 1 Fe s
3 0.119713 1 Fe s 132 -0.116718 2 S s
Vector 24 Occ=0.000000D+00 E=-2.821024D-01
MO Center= -1.2D+00, -7.6D-13, -1.2D-12, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.529054 1 Fe dxx 7 0.484177 1 Fe s
15 -0.453172 1 Fe px 132 -0.366065 2 S s
139 0.256291 2 S px 33 -0.238868 1 Fe dyy
35 -0.238868 1 Fe dzz 142 0.234814 2 S px
4 0.219200 1 Fe s 48 0.166921 1 Fe dxx
Vector 25 Occ=0.000000D+00 E=-1.739787D-01
MO Center= -7.8D-01, -2.1D-12, -2.2D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.985029 1 Fe py 17 -0.565387 1 Fe pz
25 0.459215 1 Fe py 19 -0.396546 1 Fe py
26 -0.263580 1 Fe pz 20 0.227609 1 Fe pz
143 -0.223022 2 S py 140 -0.208901 2 S py
144 0.128010 2 S pz 141 0.119905 2 S pz
Vector 26 Occ=0.000000D+00 E=-1.739787D-01
MO Center= -7.8D-01, -4.5D-12, -7.7D-12, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.985029 1 Fe pz 16 0.565387 1 Fe py
26 0.459215 1 Fe pz 20 -0.396546 1 Fe pz
25 0.263580 1 Fe py 19 -0.227609 1 Fe py
144 -0.223022 2 S pz 141 -0.208901 2 S pz
143 -0.128010 2 S py 140 -0.119905 2 S py
Vector 27 Occ=0.000000D+00 E=-1.139567D-01
MO Center= 8.6D-01, -5.8D-11, -5.8D-11, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.686212 1 Fe px 7 0.659721 1 Fe s
8 0.582724 1 Fe s 125 -0.389532 2 S s
15 0.327078 1 Fe px 27 0.307007 1 Fe px
132 -0.300662 2 S s 124 -0.245537 2 S s
30 0.222849 1 Fe dxx 18 -0.169965 1 Fe px
Vector 28 Occ=0.000000D+00 E=-9.274570D-02
MO Center= -3.0D+00, -3.4D-11, -3.3D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.224168 1 Fe s 7 -0.941895 1 Fe s
132 0.864669 2 S s 24 -0.522155 1 Fe px
27 -0.430780 1 Fe px 4 -0.360247 1 Fe s
133 -0.337057 2 S px 5 -0.324958 1 Fe s
6 0.208498 1 Fe s 142 -0.209292 2 S px
Vector 29 Occ=0.000000D+00 E=-7.183544D-02
MO Center= 5.1D-02, -2.2D-11, -6.8D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.006864 1 Fe py 16 -0.687501 1 Fe py
25 -0.370438 1 Fe py 134 0.352279 2 S py
19 0.334128 1 Fe py 29 0.197506 1 Fe pz
17 -0.134860 1 Fe pz 152 0.109922 2 S dxy
26 -0.072665 1 Fe pz 49 -0.072745 1 Fe dxy
Vector 30 Occ=0.000000D+00 E=-7.183544D-02
MO Center= 5.1D-02, -8.2D-11, -6.4D-11, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 1.006864 1 Fe pz 17 -0.687501 1 Fe pz
26 -0.370438 1 Fe pz 135 0.352279 2 S pz
20 0.334128 1 Fe pz 28 -0.197506 1 Fe py
16 0.134860 1 Fe py 153 0.109922 2 S dxz
25 0.072665 1 Fe py 50 -0.072745 1 Fe dxz
Vector 31 Occ=0.000000D+00 E=-6.278754D-02
MO Center= -6.9D-01, 8.1D-11, 9.7D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.775051 1 Fe dyy 59 -0.775051 1 Fe dzz
33 -0.152791 1 Fe dyy 35 0.152791 1 Fe dzz
51 0.118985 1 Fe dyy 53 -0.118985 1 Fe dzz
154 0.064548 2 S dyy 156 -0.064548 2 S dzz
Vector 32 Occ=0.000000D+00 E=-6.278045D-02
MO Center= -6.9D-01, 7.1D-11, 8.0D-11, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.550030 1 Fe dyz 34 -0.305645 1 Fe dyz
52 0.238075 1 Fe dyz 155 0.129102 2 S dyz
84 0.040151 1 Fe fxyz 149 0.031055 2 S dyz
40 0.029935 1 Fe dyz
Vector 33 Occ=0.000000D+00 E=-5.569645D-02
MO Center= 1.1D+00, -8.4D-11, -8.0D-11, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 6.911031 1 Fe s 132 -6.829455 2 S s
24 2.958962 1 Fe px 133 2.062126 2 S px
57 -1.381548 1 Fe dyy 59 -1.381548 1 Fe dzz
8 0.952645 1 Fe s 54 0.902083 1 Fe dxx
4 0.569317 1 Fe s 27 0.471319 1 Fe px
Vector 34 Occ=0.000000D+00 E=-4.764187D-02
MO Center= -1.5D+00, 2.6D-11, 1.4D-11, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.793642 1 Fe dxy 56 0.991032 1 Fe dxz
25 0.494892 1 Fe py 143 -0.342482 2 S py
26 0.273440 1 Fe pz 28 -0.261150 1 Fe py
16 0.223297 1 Fe py 144 -0.189230 2 S pz
49 0.178885 1 Fe dxy 140 -0.158567 2 S py
Vector 35 Occ=0.000000D+00 E=-4.764187D-02
MO Center= -1.5D+00, -3.3D-12, 5.6D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.793642 1 Fe dxz 55 -0.991032 1 Fe dxy
26 0.494892 1 Fe pz 144 -0.342482 2 S pz
25 -0.273440 1 Fe py 29 -0.261150 1 Fe pz
17 0.223297 1 Fe pz 143 0.189230 2 S py
50 0.178885 1 Fe dxz 141 -0.158567 2 S pz
Vector 36 Occ=0.000000D+00 E=-3.362167D-02
MO Center= -1.5D+00, 1.0D-11, -2.4D-13, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.105641 1 Fe s 54 -2.635698 1 Fe dxx
57 -1.440363 1 Fe dyy 59 -1.440363 1 Fe dzz
15 0.919576 1 Fe px 133 0.889873 2 S px
7 0.730631 1 Fe s 27 -0.561994 1 Fe px
48 -0.541572 1 Fe dxx 18 -0.491224 1 Fe px
Vector 37 Occ=0.000000D+00 E=-3.181292D-02
MO Center= 5.1D-02, 6.1D-11, 5.2D-11, r^2= 3.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 9.098805 1 Fe s 132 -7.629544 2 S s
24 4.891282 1 Fe px 133 3.171174 2 S px
8 -1.733437 1 Fe s 27 -1.533768 1 Fe px
4 0.796376 1 Fe s 54 0.785108 1 Fe dxx
57 -0.545128 1 Fe dyy 59 -0.545128 1 Fe dzz
Vector 38 Occ=0.000000D+00 E=-8.518362D-03
MO Center= 7.2D-01, -1.0D-10, -2.4D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 3.223020 2 S py 55 -2.326505 1 Fe dxy
28 -1.119237 1 Fe py 25 -0.879924 1 Fe py
135 0.750021 2 S pz 143 -0.636007 2 S py
56 -0.541395 1 Fe dxz 16 -0.317381 1 Fe py
49 -0.296619 1 Fe dxy 29 -0.260455 1 Fe pz
Vector 39 Occ=0.000000D+00 E=-8.518362D-03
MO Center= 7.2D-01, 6.0D-12, -2.7D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 3.223020 2 S pz 56 -2.326505 1 Fe dxz
29 -1.119237 1 Fe pz 26 -0.879924 1 Fe pz
134 -0.750021 2 S py 144 -0.636007 2 S pz
55 0.541395 1 Fe dxy 17 -0.317381 1 Fe pz
50 -0.296619 1 Fe dxz 28 0.260455 1 Fe py
Vector 40 Occ=0.000000D+00 E=-1.059454D-03
MO Center= -3.8D-01, 8.3D-11, 5.3D-11, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.937676 1 Fe s 133 -2.198989 2 S px
24 1.937845 1 Fe px 57 -1.532255 1 Fe dyy
59 -1.532255 1 Fe dzz 125 -1.206026 2 S s
15 -0.727818 1 Fe px 142 0.496032 2 S px
132 -0.488704 2 S s 51 -0.483417 1 Fe dyy
Vector 41 Occ=0.000000D+00 E= 3.848158D-02
MO Center= -3.8D-01, -1.8D-11, 2.0D-10, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.792637 2 S s 7 -23.461695 1 Fe s
24 -11.614632 1 Fe px 133 -4.122327 2 S px
15 -3.854872 1 Fe px 54 -3.009678 1 Fe dxx
57 2.458730 1 Fe dyy 59 2.458730 1 Fe dzz
4 -2.312825 1 Fe s 18 2.211311 1 Fe px
Vector 42 Occ=0.000000D+00 E= 3.858164D-02
MO Center= -8.5D-02, -7.5D-12, -2.3D-12, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.736364 1 Fe py 25 -3.376212 1 Fe py
134 2.040155 2 S py 19 -1.410600 1 Fe py
55 -1.372419 1 Fe dxy 17 1.225236 1 Fe pz
26 -1.107134 1 Fe pz 28 0.810886 1 Fe py
135 0.669011 2 S pz 13 0.579884 1 Fe py
Vector 43 Occ=0.000000D+00 E= 3.858164D-02
MO Center= -8.5D-02, 5.4D-11, -1.6D-10, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.736364 1 Fe pz 26 -3.376212 1 Fe pz
135 2.040155 2 S pz 20 -1.410600 1 Fe pz
56 -1.372419 1 Fe dxz 16 -1.225236 1 Fe py
25 1.107134 1 Fe py 29 0.810886 1 Fe pz
134 -0.669011 2 S py 14 0.579884 1 Fe pz
Vector 44 Occ=0.000000D+00 E= 8.375639D-02
MO Center= 2.7D-01, -2.3D-13, 9.9D-13, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.200267 1 Fe s 132 -12.698332 2 S s
24 6.025388 1 Fe px 133 5.331363 2 S px
57 -4.696550 1 Fe dyy 59 -4.696550 1 Fe dzz
8 3.627902 1 Fe s 54 -3.495390 1 Fe dxx
5 -2.734548 1 Fe s 48 -2.402850 1 Fe dxx
Vector 45 Occ=0.000000D+00 E= 9.900644D-02
MO Center= -5.1D-01, 2.9D-13, 4.3D-13, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 2.185576 1 Fe dyz 58 -1.534080 1 Fe dyz
34 -0.938565 1 Fe dyz 40 -0.363301 1 Fe dyz
155 0.362625 2 S dyz 109 0.193179 1 Fe gxxyz
84 0.177800 1 Fe fxyz 116 0.172652 1 Fe gyyyz
118 0.172652 1 Fe gyzzz 149 0.090997 2 S dyz
Vector 46 Occ=0.000000D+00 E= 9.900848D-02
MO Center= -5.1D-01, 7.6D-13, 1.5D-12, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.092779 1 Fe dyy 53 -1.092779 1 Fe dzz
57 -0.767000 1 Fe dyy 59 0.767000 1 Fe dzz
33 -0.469275 1 Fe dyy 35 0.469275 1 Fe dzz
39 -0.181636 1 Fe dyy 41 0.181636 1 Fe dzz
154 0.181331 2 S dyy 156 -0.181331 2 S dzz
Vector 47 Occ=0.000000D+00 E= 1.059227D-01
MO Center= -3.5D-01, -6.2D-11, -7.0D-11, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.715290 2 S s 7 -20.832592 1 Fe s
24 -14.035817 1 Fe px 133 -7.552763 2 S px
15 5.977452 1 Fe px 54 -4.019690 1 Fe dxx
8 3.408248 1 Fe s 18 -3.021611 1 Fe px
125 -3.021250 2 S s 4 -2.017106 1 Fe s
Vector 48 Occ=0.000000D+00 E= 1.075090D-01
MO Center= -9.4D-01, 8.8D-12, 4.7D-11, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.645328 1 Fe dxz 50 2.490231 1 Fe dxz
135 2.386531 2 S pz 144 -1.202288 2 S pz
32 -0.875326 1 Fe dxz 26 -0.836759 1 Fe pz
17 0.676112 1 Fe pz 20 -0.509491 1 Fe pz
55 -0.495003 1 Fe dxy 49 0.465981 1 Fe dxy
Vector 49 Occ=0.000000D+00 E= 1.075090D-01
MO Center= -9.4D-01, 2.1D-11, -4.0D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.645328 1 Fe dxy 49 2.490231 1 Fe dxy
134 2.386531 2 S py 143 -1.202288 2 S py
31 -0.875326 1 Fe dxy 25 -0.836759 1 Fe py
16 0.676112 1 Fe py 19 -0.509491 1 Fe py
56 0.495003 1 Fe dxz 50 -0.465981 1 Fe dxz
Vector 50 Occ=0.000000D+00 E= 1.713647D-01
MO Center= 2.0D-01, 9.8D-12, 7.0D-12, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 24.184241 1 Fe s 132 -21.654353 2 S s
24 11.217539 1 Fe px 15 7.823583 1 Fe px
18 -5.505847 1 Fe px 125 -4.970665 2 S s
142 4.943283 2 S px 57 -3.445399 1 Fe dyy
59 -3.445399 1 Fe dzz 133 2.638783 2 S px
Vector 51 Occ=0.000000D+00 E= 2.067948D-01
MO Center= 1.4D+00, 2.5D-11, 3.4D-11, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -2.435113 2 S pz 135 2.329686 2 S pz
143 -1.774546 2 S py 134 1.697718 2 S py
141 0.724200 2 S pz 140 0.527748 2 S py
29 -0.446409 1 Fe pz 56 -0.412043 1 Fe dxz
153 -0.333653 2 S dxz 28 -0.325313 1 Fe py
Vector 52 Occ=0.000000D+00 E= 2.067948D-01
MO Center= 1.4D+00, 7.8D-12, -3.8D-12, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
143 -2.435113 2 S py 134 2.329686 2 S py
144 1.774546 2 S pz 135 -1.697718 2 S pz
140 0.724200 2 S py 141 -0.527748 2 S pz
28 -0.446409 1 Fe py 55 -0.412043 1 Fe dxy
152 -0.333653 2 S dxy 29 0.325313 1 Fe pz
Vector 53 Occ=0.000000D+00 E= 2.437368D-01
MO Center= 7.2D-02, 6.3D-13, 5.0D-13, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.206213 2 S s 15 -10.988999 1 Fe px
7 -9.645416 1 Fe s 18 6.625225 1 Fe px
24 -5.203730 1 Fe px 133 -4.292961 2 S px
48 -3.581160 1 Fe dxx 4 -1.731891 1 Fe s
8 1.338222 1 Fe s 12 -1.327174 1 Fe px
Vector 54 Occ=0.000000D+00 E= 2.458362D-01
MO Center= 8.0D-01, -6.3D-14, -3.8D-13, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.420348 2 S dyz 52 -0.938142 1 Fe dyz
84 0.786506 1 Fe fxyz 34 0.310629 1 Fe dyz
58 0.308125 1 Fe dyz 149 0.302104 2 S dyz
40 0.164367 1 Fe dyz 116 -0.081356 1 Fe gyyyz
118 -0.081356 1 Fe gyzzz 74 -0.057046 1 Fe fxyz
Vector 55 Occ=0.000000D+00 E= 2.458386D-01
MO Center= 8.0D-01, 2.5D-13, -6.3D-14, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.710171 2 S dyy 156 -0.710171 2 S dzz
51 -0.469092 1 Fe dyy 53 0.469092 1 Fe dzz
83 0.393242 1 Fe fxyy 85 -0.393242 1 Fe fxzz
33 0.155320 1 Fe dyy 35 -0.155320 1 Fe dzz
57 0.154073 1 Fe dyy 59 -0.154073 1 Fe dzz
Vector 56 Occ=0.000000D+00 E= 3.129067D-01
MO Center= 9.5D-01, 5.4D-12, 5.0D-12, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.032604 2 S s 7 -5.314281 1 Fe s
24 -5.135414 1 Fe px 15 -4.603675 1 Fe px
142 -3.492652 2 S px 54 -2.822550 1 Fe dxx
125 -2.722863 2 S s 18 2.128255 1 Fe px
51 -1.550732 1 Fe dyy 53 -1.550732 1 Fe dzz
Vector 57 Occ=0.000000D+00 E= 3.553001D-01
MO Center= 7.7D-01, 1.7D-14, -5.8D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.412176 1 Fe pz 144 -2.432499 2 S pz
135 2.356663 2 S pz 20 -2.242093 1 Fe pz
50 1.933037 1 Fe dxz 56 -1.371240 1 Fe dxz
26 -1.339944 1 Fe pz 153 1.217451 2 S dxz
82 -1.163574 1 Fe fxxz 16 -0.948408 1 Fe py
Vector 58 Occ=0.000000D+00 E= 3.553001D-01
MO Center= 7.7D-01, 8.2D-13, 1.4D-13, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.412176 1 Fe py 143 -2.432499 2 S py
134 2.356663 2 S py 19 -2.242093 1 Fe py
49 1.933037 1 Fe dxy 55 -1.371240 1 Fe dxy
25 -1.339944 1 Fe py 152 1.217451 2 S dxy
81 -1.163574 1 Fe fxxy 17 0.948408 1 Fe pz
Vector 59 Occ=0.000000D+00 E= 3.816548D-01
MO Center= -9.7D-01, -5.1D-12, -5.2D-12, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 23.496880 1 Fe s 48 -6.828815 1 Fe dxx
51 -6.231937 1 Fe dyy 53 -6.231937 1 Fe dzz
57 -5.231908 1 Fe dyy 59 -5.231908 1 Fe dzz
54 -5.097367 1 Fe dxx 125 3.710679 2 S s
8 3.626462 1 Fe s 132 -3.074679 2 S s
Vector 60 Occ=0.000000D+00 E= 4.149164D-01
MO Center= -7.2D-01, 7.9D-12, 1.5D-11, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 6.417994 1 Fe pz 16 3.583245 1 Fe py
87 -2.234256 1 Fe fyyz 89 -2.234328 1 Fe fzzz
82 -2.216833 1 Fe fxxz 26 -1.966125 1 Fe pz
20 -1.931041 1 Fe pz 14 1.549982 1 Fe pz
86 -1.247453 1 Fe fyyy 88 -1.247413 1 Fe fyzz
Vector 61 Occ=0.000000D+00 E= 4.149164D-01
MO Center= -7.2D-01, 3.8D-12, -1.1D-12, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 6.417994 1 Fe py 17 -3.583245 1 Fe pz
86 -2.234328 1 Fe fyyy 88 -2.234256 1 Fe fyzz
81 -2.216833 1 Fe fxxy 25 -1.966125 1 Fe py
19 -1.931041 1 Fe py 13 1.549982 1 Fe py
87 1.247413 1 Fe fyyz 89 1.247453 1 Fe fzzz
Vector 62 Occ=0.000000D+00 E= 4.922906D-01
MO Center= 8.8D-01, -1.7D-12, -1.4D-12, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 20.312537 1 Fe px 132 17.209831 2 S s
125 -14.658882 2 S s 7 -13.494727 1 Fe s
18 -12.583273 1 Fe px 24 -8.512072 1 Fe px
133 -5.757887 2 S px 142 4.033893 2 S px
124 3.544911 2 S s 5 2.755177 1 Fe s
Vector 63 Occ=0.000000D+00 E= 5.987452D-01
MO Center= 3.1D-02, 4.8D-13, 1.4D-12, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 14.394533 1 Fe s 132 -9.358653 2 S s
24 5.695861 1 Fe px 125 -2.765380 2 S s
51 -2.517093 1 Fe dyy 53 -2.517093 1 Fe dzz
80 2.429235 1 Fe fxxx 4 2.118805 1 Fe s
57 -2.122512 1 Fe dyy 59 -2.122512 1 Fe dzz
Vector 64 Occ=0.000000D+00 E= 6.270354D-01
MO Center= -7.4D-01, 2.8D-16, 4.4D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 2.448794 1 Fe fyyz 89 -0.816086 1 Fe fzzz
77 -0.155202 1 Fe fyyz 88 -0.100236 1 Fe fyzz
79 0.051805 1 Fe fzzz 67 0.050390 1 Fe fyyz
86 0.033405 1 Fe fyyy
Vector 65 Occ=0.000000D+00 E= 6.270354D-01
MO Center= -7.4D-01, 1.6D-15, 4.4D-13, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.448794 1 Fe fyzz 86 -0.816086 1 Fe fyyy
78 -0.155202 1 Fe fyzz 87 0.100236 1 Fe fyyz
76 0.051805 1 Fe fyyy 68 0.050390 1 Fe fyzz
89 -0.033405 1 Fe fzzz
Vector 66 Occ=0.000000D+00 E= 6.484508D-01
MO Center= -5.3D-01, 2.3D-13, 5.5D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.005646 1 Fe fxyz 155 -0.657967 2 S dyz
74 -0.222411 1 Fe fxyz 40 0.200528 1 Fe dyz
149 -0.166413 2 S dyz 34 0.149470 1 Fe dyz
109 -0.104770 1 Fe gxxyz 64 0.082481 1 Fe fxyz
116 -0.081291 1 Fe gyyyz 118 -0.081291 1 Fe gyzzz
Vector 67 Occ=0.000000D+00 E= 6.484525D-01
MO Center= -5.3D-01, 2.3D-13, 5.4D-13, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.002828 1 Fe fxyy 85 -2.002828 1 Fe fxzz
154 -0.328982 2 S dyy 156 0.328982 2 S dzz
73 -0.111204 1 Fe fxyy 75 0.111204 1 Fe fxzz
39 0.100144 1 Fe dyy 41 -0.100144 1 Fe dzz
148 -0.083206 2 S dyy 150 0.083206 2 S dzz
Vector 68 Occ=0.000000D+00 E= 7.364849D-01
MO Center= -1.0D+00, -3.3D-11, -6.6D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.093507 1 Fe dxy 31 3.098570 1 Fe dxy
49 -2.508011 1 Fe dxy 16 -1.858337 1 Fe py
111 -1.489455 1 Fe gxyyy 113 -1.489453 1 Fe gxyzz
106 -1.445686 1 Fe gxxxy 19 1.375287 1 Fe py
55 1.114555 1 Fe dxy 134 -1.075300 2 S py
Vector 69 Occ=0.000000D+00 E= 7.364849D-01
MO Center= -1.0D+00, -2.8D-11, 3.2D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.093507 1 Fe dxz 32 3.098570 1 Fe dxz
50 -2.508011 1 Fe dxz 17 -1.858337 1 Fe pz
112 -1.489453 1 Fe gxyyz 114 -1.489455 1 Fe gxzzz
107 -1.445686 1 Fe gxxxz 20 1.375287 1 Fe pz
56 1.114555 1 Fe dxz 135 -1.075300 2 S pz
Vector 70 Occ=0.000000D+00 E= 7.365650D-01
MO Center= -7.7D-01, 3.2D-11, -5.6D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.159375 1 Fe dyy 41 -2.159375 1 Fe dzz
33 1.612745 1 Fe dyy 35 -1.612745 1 Fe dzz
51 -1.015524 1 Fe dyy 53 1.015524 1 Fe dzz
115 -0.794379 1 Fe gyyyy 119 0.794379 1 Fe gzzzz
108 -0.765741 1 Fe gxxyy 110 0.765741 1 Fe gxxzz
Vector 71 Occ=0.000000D+00 E= 7.365858D-01
MO Center= -7.7D-01, 3.0D-11, 5.9D-12, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 4.318719 1 Fe dyz 34 3.225457 1 Fe dyz
52 -2.031026 1 Fe dyz 116 -1.588743 1 Fe gyyyz
118 -1.588743 1 Fe gyzzz 109 -1.531451 1 Fe gxxyz
46 0.889199 1 Fe dyz 58 0.677082 1 Fe dyz
94 -0.419852 1 Fe gxxyz 101 -0.406870 1 Fe gyyyz
Vector 72 Occ=0.000000D+00 E= 8.260836D-01
MO Center= -1.0D+00, 1.3D-13, 7.2D-13, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 10.458695 1 Fe px 132 -9.056217 2 S s
7 7.623699 1 Fe s 18 -6.876176 1 Fe px
24 3.889099 1 Fe px 48 3.256218 1 Fe dxx
83 -2.467635 1 Fe fxyy 85 -2.467635 1 Fe fxzz
133 2.323364 2 S px 125 -1.844505 2 S s
Vector 73 Occ=0.000000D+00 E= 8.990417D-01
MO Center= -7.4D-02, 4.3D-13, -2.6D-13, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 2.277648 1 Fe fxxy 82 -1.573289 1 Fe fxxz
37 1.546970 1 Fe dxy 16 1.443881 1 Fe py
152 1.325991 2 S dxy 31 1.193532 1 Fe dxy
38 -1.068572 1 Fe dxz 17 -0.997363 1 Fe pz
153 -0.915931 2 S dxz 32 -0.824434 1 Fe dxz
Vector 74 Occ=0.000000D+00 E= 8.990417D-01
MO Center= -7.4D-02, -4.3D-15, -3.7D-14, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 2.277648 1 Fe fxxz 81 1.573289 1 Fe fxxy
38 1.546970 1 Fe dxz 17 1.443881 1 Fe pz
153 1.325991 2 S dxz 32 1.193532 1 Fe dxz
37 1.068572 1 Fe dxy 16 0.997363 1 Fe py
152 0.915931 2 S dxy 31 0.824434 1 Fe dxy
Vector 75 Occ=0.000000D+00 E= 9.414654D-01
MO Center= -7.5D-01, -6.0D-13, 8.7D-13, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 20.523213 1 Fe s 5 11.101455 1 Fe s
36 -9.354385 1 Fe dxx 39 -9.114239 1 Fe dyy
41 -9.114239 1 Fe dzz 48 -8.753638 1 Fe dxx
51 -8.108431 1 Fe dyy 53 -8.108431 1 Fe dzz
30 -7.916380 1 Fe dxx 33 -7.765812 1 Fe dyy
Vector 76 Occ=0.000000D+00 E= 1.227293D+00
MO Center= -4.6D-02, -1.7D-13, -1.4D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 16.400476 1 Fe px 15 -8.095556 1 Fe px
125 -4.831325 2 S s 83 -4.103140 1 Fe fxyy
85 -4.103140 1 Fe fxzz 5 4.059020 1 Fe s
39 -3.417691 1 Fe dyy 41 -3.417691 1 Fe dzz
6 -2.689289 1 Fe s 33 -2.649464 1 Fe dyy
Vector 77 Occ=0.000000D+00 E= 1.286038D+00
MO Center= 1.4D-01, -1.8D-14, 2.1D-13, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 28.779006 1 Fe px 15 -24.321730 1 Fe px
125 8.517390 2 S s 132 -5.271406 2 S s
80 -4.639258 1 Fe fxxx 7 3.229682 1 Fe s
83 -2.659803 1 Fe fxyy 85 -2.659803 1 Fe fxzz
5 -2.455301 1 Fe s 154 -2.434945 2 S dyy
Vector 78 Occ=0.000000D+00 E= 1.313211D+00
MO Center= -7.4D-01, 1.1D-12, 2.0D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 35.772682 1 Fe py 16 -26.194712 1 Fe py
81 -5.563858 1 Fe fxxy 86 -5.352986 1 Fe fyyy
88 -5.352971 1 Fe fyzz 13 2.403315 1 Fe py
22 -1.630017 1 Fe py 25 -1.437383 1 Fe py
76 -1.221692 1 Fe fyyy 78 -1.221677 1 Fe fyzz
Vector 79 Occ=0.000000D+00 E= 1.313211D+00
MO Center= -7.4D-01, 4.2D-14, 1.3D-13, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 35.772682 1 Fe pz 17 -26.194712 1 Fe pz
82 -5.563858 1 Fe fxxz 87 -5.352971 1 Fe fyyz
89 -5.352986 1 Fe fzzz 14 2.403315 1 Fe pz
23 -1.630017 1 Fe pz 26 -1.437383 1 Fe pz
77 -1.221677 1 Fe fyyz 79 -1.221692 1 Fe fzzz
Vector 80 Occ=0.000000D+00 E= 1.461898D+00
MO Center= 7.0D-01, -7.1D-13, -9.9D-14, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 14.804382 1 Fe px 132 13.392707 2 S s
7 -12.834610 1 Fe s 125 -12.248270 2 S s
15 -6.646268 1 Fe px 24 -6.474423 1 Fe px
80 -5.915909 1 Fe fxxx 151 4.972939 2 S dxx
83 -3.629047 1 Fe fxyy 85 -3.629047 1 Fe fxzz
Vector 81 Occ=0.000000D+00 E= 1.552181D+00
MO Center= 1.3D+00, -3.3D-14, -1.3D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.944652 2 S pz 138 -1.618346 2 S pz
144 -1.531269 2 S pz 20 1.428226 1 Fe pz
135 1.118348 2 S pz 82 -1.018502 1 Fe fxxz
140 -1.002447 2 S py 137 0.834240 2 S py
143 0.789352 2 S py 17 -0.784175 1 Fe pz
Vector 82 Occ=0.000000D+00 E= 1.552181D+00
MO Center= 1.3D+00, 1.3D-12, 7.8D-13, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
140 1.944652 2 S py 137 -1.618346 2 S py
143 -1.531269 2 S py 19 1.428226 1 Fe py
134 1.118348 2 S py 81 -1.018502 1 Fe fxxy
141 1.002447 2 S pz 138 -0.834240 2 S pz
144 -0.789352 2 S pz 16 -0.784175 1 Fe py
Vector 83 Occ=0.000000D+00 E= 1.883380D+00
MO Center= 9.5D-01, -1.2D-13, 5.7D-14, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 5.791388 2 S px 80 3.324660 1 Fe fxxx
151 -2.939210 2 S dxx 30 2.841603 1 Fe dxx
36 2.802496 1 Fe dxx 5 2.780034 1 Fe s
39 -2.641610 1 Fe dyy 41 -2.641610 1 Fe dzz
6 -2.274582 1 Fe s 136 -1.962359 2 S px
Vector 84 Occ=0.000000D+00 E= 1.968232D+00
MO Center= 1.3D+00, 9.2D-14, -6.9D-14, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 1.913814 2 S dyz 155 -1.245233 2 S dyz
109 -0.379710 1 Fe gxxyz 84 0.368035 1 Fe fxyz
74 0.298320 1 Fe fxyz 52 0.156215 1 Fe dyz
34 0.117900 1 Fe dyz 40 0.076631 1 Fe dyz
116 -0.044082 1 Fe gyyyz 118 -0.044082 1 Fe gyzzz
Vector 85 Occ=0.000000D+00 E= 1.968232D+00
MO Center= 1.3D+00, 1.0D-13, -6.0D-14, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.956907 2 S dyy 150 -0.956907 2 S dzz
154 -0.622617 2 S dyy 156 0.622617 2 S dzz
108 -0.189854 1 Fe gxxyy 110 0.189854 1 Fe gxxzz
83 0.184019 1 Fe fxyy 85 -0.184019 1 Fe fxzz
73 0.149158 1 Fe fxyy 75 -0.149158 1 Fe fxzz
Vector 86 Occ=0.000000D+00 E= 2.071642D+00
MO Center= 3.1D-01, -8.5D-14, 2.1D-13, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 9.678792 1 Fe dxx 30 8.964896 1 Fe dxx
5 -8.630728 1 Fe s 18 7.211619 1 Fe px
7 -7.123636 1 Fe s 39 7.142421 1 Fe dyy
41 7.142421 1 Fe dzz 33 6.750077 1 Fe dyy
35 6.750077 1 Fe dzz 125 -5.031539 2 S s
Vector 87 Occ=0.000000D+00 E= 2.111462D+00
MO Center= 1.3D+00, 3.7D-13, 1.2D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.868889 2 S dxy 152 -1.861894 2 S dxy
31 -1.216764 1 Fe dxy 37 -1.099678 1 Fe dxy
19 -0.725393 1 Fe py 111 0.700273 1 Fe gxyyy
113 0.700276 1 Fe gxyzz 106 0.678505 1 Fe gxxxy
81 -0.649202 1 Fe fxxy 147 0.528046 2 S dxz
Vector 88 Occ=0.000000D+00 E= 2.111462D+00
MO Center= 1.3D+00, 6.3D-14, -9.7D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 1.868889 2 S dxz 153 -1.861894 2 S dxz
32 -1.216764 1 Fe dxz 38 -1.099678 1 Fe dxz
20 -0.725393 1 Fe pz 112 0.700276 1 Fe gxyyz
114 0.700273 1 Fe gxzzz 107 0.678505 1 Fe gxxxz
82 -0.649202 1 Fe fxxz 146 -0.528046 2 S dxy
Vector 89 Occ=0.000000D+00 E= 2.231817D+00
MO Center= -3.9D-02, -7.3D-14, 1.9D-13, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 12.108239 1 Fe s 5 10.860832 1 Fe s
18 10.340533 1 Fe px 39 -8.509414 1 Fe dyy
41 -8.509414 1 Fe dzz 15 -7.901421 1 Fe px
36 -7.806053 1 Fe dxx 33 -7.517733 1 Fe dyy
35 -7.517733 1 Fe dzz 30 -7.260377 1 Fe dxx
Vector 90 Occ=0.000000D+00 E= 2.336826D+00
MO Center= -7.7D-01, -1.3D-13, 8.2D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 2.522217 1 Fe dyy 35 -2.522217 1 Fe dzz
108 -1.850595 1 Fe gxxyy 110 1.850595 1 Fe gxxzz
39 1.829896 1 Fe dyy 41 -1.829896 1 Fe dzz
115 -1.811219 1 Fe gyyyy 119 1.811219 1 Fe gzzzz
51 -0.555036 1 Fe dyy 53 0.555036 1 Fe dzz
Vector 91 Occ=0.000000D+00 E= 2.336836D+00
MO Center= -7.7D-01, -1.3D-13, 8.2D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 5.044461 1 Fe dyz 109 -3.701161 1 Fe gxxyz
40 3.659805 1 Fe dyz 116 -3.622455 1 Fe gyyyz
118 -3.622455 1 Fe gyzzz 52 -1.110088 1 Fe dyz
46 0.775625 1 Fe dyz 101 -0.629589 1 Fe gyyyz
103 -0.629589 1 Fe gyzzz 94 -0.623760 1 Fe gxxyz
Vector 92 Occ=0.000000D+00 E= 2.343660D+00
MO Center= -7.3D-01, -2.4D-14, 6.0D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 4.881034 1 Fe dxy 106 -3.679534 1 Fe gxxxy
37 3.646521 1 Fe dxy 111 -3.303405 1 Fe gxyyy
113 -3.303412 1 Fe gxyzz 32 1.858702 1 Fe dxz
107 -1.401170 1 Fe gxxxz 38 1.388599 1 Fe dxz
49 -1.277357 1 Fe dxy 112 -1.257942 1 Fe gxyyz
Vector 93 Occ=0.000000D+00 E= 2.343660D+00
MO Center= -7.3D-01, 7.0D-14, 7.1D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 4.881034 1 Fe dxz 107 -3.679534 1 Fe gxxxz
38 3.646521 1 Fe dxz 112 -3.303412 1 Fe gxyyz
114 -3.303405 1 Fe gxzzz 31 -1.858702 1 Fe dxy
106 1.401170 1 Fe gxxxy 37 -1.388599 1 Fe dxy
50 -1.277357 1 Fe dxz 111 1.257940 1 Fe gxyyy
Vector 94 Occ=0.000000D+00 E= 2.428942D+00
MO Center= -5.1D-01, 2.0D-13, 6.0D-13, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.254069 1 Fe dyy 41 -4.254069 1 Fe dzz
5 4.083096 1 Fe s 33 -4.033311 1 Fe dyy
35 -4.033311 1 Fe dzz 132 3.794260 2 S s
18 3.285024 1 Fe px 105 -2.834865 1 Fe gxxxx
30 2.735988 1 Fe dxx 139 2.407866 2 S px
Vector 95 Occ=0.000000D+00 E= 2.447130D+00
MO Center= -6.9D-01, -3.1D-14, -4.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.526081 1 Fe fxyz 84 -2.473116 1 Fe fxyz
109 0.344476 1 Fe gxxyz 155 0.280341 2 S dyz
34 -0.266815 1 Fe dyz 64 0.221181 1 Fe fxyz
40 -0.191869 1 Fe dyz 116 0.178439 1 Fe gyyyz
118 0.178439 1 Fe gyzzz 149 -0.174319 2 S dyz
Vector 96 Occ=0.000000D+00 E= 2.447136D+00
MO Center= -6.9D-01, -2.0D-15, -4.8D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.263047 1 Fe fxyy 75 -2.263047 1 Fe fxzz
83 -1.236563 1 Fe fxyy 85 1.236563 1 Fe fxzz
108 0.172185 1 Fe gxxyy 110 -0.172185 1 Fe gxxzz
154 0.140170 2 S dyy 156 -0.140170 2 S dzz
33 -0.133344 1 Fe dyy 35 0.133344 1 Fe dzz
Vector 97 Occ=0.000000D+00 E= 2.453430D+00
MO Center= -7.5D-01, 1.7D-14, -7.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 2.765947 1 Fe fyyz 87 -1.414037 1 Fe fyyz
79 -0.922042 1 Fe fzzz 89 0.471319 1 Fe fzzz
67 0.133960 1 Fe fyyz 112 -0.131151 1 Fe gxyyz
69 -0.044659 1 Fe fzzz 114 0.043741 1 Fe gxzzz
Vector 98 Occ=0.000000D+00 E= 2.453430D+00
MO Center= -7.5D-01, 1.4D-14, -7.4D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 2.765947 1 Fe fyzz 88 -1.414037 1 Fe fyzz
76 -0.922042 1 Fe fyyy 86 0.471319 1 Fe fyyy
68 0.133960 1 Fe fyzz 113 -0.131151 1 Fe gxyzz
66 -0.044659 1 Fe fyyy 111 0.043741 1 Fe gxyyy
Vector 99 Occ=0.000000D+00 E= 2.503216D+00
MO Center= -6.8D-01, -4.0D-13, -3.3D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.207675 1 Fe fxxy 72 1.971069 1 Fe fxxz
81 -1.418337 1 Fe fxxy 82 -1.266328 1 Fe fxxz
76 -0.513578 1 Fe fyyy 78 -0.513635 1 Fe fyzz
106 0.477325 1 Fe gxxxy 77 -0.458587 1 Fe fyyz
79 -0.458536 1 Fe fzzz 86 0.444173 1 Fe fyyy
Vector 100 Occ=0.000000D+00 E= 2.503216D+00
MO Center= -6.8D-01, 1.5D-13, -2.1D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.207675 1 Fe fxxz 71 -1.971069 1 Fe fxxy
82 -1.418337 1 Fe fxxz 81 1.266328 1 Fe fxxy
77 -0.513635 1 Fe fyyz 79 -0.513578 1 Fe fzzz
107 0.477325 1 Fe gxxxz 76 0.458536 1 Fe fyyy
78 0.458587 1 Fe fyzz 87 0.444202 1 Fe fyyz
Vector 101 Occ=0.000000D+00 E= 2.581513D+00
MO Center= -7.5D-01, 1.5D-13, 1.1D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 7.000033 1 Fe px 18 -5.577631 1 Fe px
125 -2.339212 2 S s 73 1.764938 1 Fe fxyy
75 1.764938 1 Fe fxzz 83 -1.691082 1 Fe fxyy
85 -1.691082 1 Fe fxzz 30 -1.644078 1 Fe dxx
36 -1.492736 1 Fe dxx 48 1.443772 1 Fe dxx
Vector 102 Occ=0.000000D+00 E= 3.060345D+00
MO Center= -7.3D-01, 2.8D-14, -1.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 6.590257 1 Fe gxyyz 114 -2.196749 1 Fe gxzzz
97 -0.682530 1 Fe gxyyz 113 0.525312 1 Fe gxyzz
99 0.227513 1 Fe gxzzz 111 -0.175104 1 Fe gxyyy
77 0.054679 1 Fe fyyz 98 -0.054405 1 Fe gxyzz
Vector 103 Occ=0.000000D+00 E= 3.060345D+00
MO Center= -7.3D-01, 2.8D-14, -1.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 6.590257 1 Fe gxyzz 111 -2.196749 1 Fe gxyyy
98 -0.682530 1 Fe gxyzz 112 -0.525312 1 Fe gxyyz
96 0.227513 1 Fe gxyyy 114 0.175104 1 Fe gxzzz
78 0.054679 1 Fe fyzz 97 0.054405 1 Fe gxyyz
Vector 104 Occ=0.000000D+00 E= 3.064173D+00
MO Center= -7.2D-01, -6.3D-14, -1.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.526733 1 Fe gxxyy 110 -3.526733 1 Fe gxxzz
115 -0.603886 1 Fe gyyyy 119 0.603886 1 Fe gzzzz
93 -0.368773 1 Fe gxxyy 95 0.368773 1 Fe gxxzz
154 -0.108722 2 S dyy 156 0.108722 2 S dzz
83 0.081876 1 Fe fxyy 85 -0.081876 1 Fe fxzz
Vector 105 Occ=0.000000D+00 E= 3.064174D+00
MO Center= -7.2D-01, -6.7D-14, -1.9D-13, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 7.053497 1 Fe gxxyz 116 -1.207756 1 Fe gyyyz
118 -1.207756 1 Fe gyzzz 94 -0.737570 1 Fe gxxyz
155 -0.217445 2 S dyz 84 0.163760 1 Fe fxyz
149 0.130123 2 S dyz 101 0.118898 1 Fe gyyyz
103 0.118898 1 Fe gyzzz 74 -0.106134 1 Fe fxyz
Vector 106 Occ=0.000000D+00 E= 3.083463D+00
MO Center= -7.4D-01, 1.4D-14, -2.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 3.116763 1 Fe gyyyz 118 -3.116763 1 Fe gyzzz
101 -0.321929 1 Fe gyyyz 103 0.321929 1 Fe gyzzz
Vector 107 Occ=0.000000D+00 E= 3.083463D+00
MO Center= -7.4D-01, 1.4D-14, -2.3D-13, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.673649 1 Fe gyyzz 115 -0.779938 1 Fe gyyyy
119 -0.779938 1 Fe gzzzz 102 -0.483095 1 Fe gyyzz
100 0.080382 1 Fe gyyyy 104 0.080382 1 Fe gzzzz
4 -0.045543 1 Fe s
Vector 108 Occ=0.000000D+00 E= 3.169011D+00
MO Center= -7.0D-01, 1.2D-13, -9.9D-15, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 34.526007 1 Fe py 16 -28.491315 1 Fe py
86 -3.098945 1 Fe fyyy 88 -3.098926 1 Fe fyzz
106 2.567575 1 Fe gxxxy 111 -2.541418 1 Fe gxyyy
113 -2.541451 1 Fe gxyzz 71 -2.230951 1 Fe fxxy
13 2.091421 1 Fe py 81 -2.093833 1 Fe fxxy
Vector 109 Occ=0.000000D+00 E= 3.169011D+00
MO Center= -7.0D-01, 1.0D-14, -2.2D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 34.526007 1 Fe pz 17 -28.491315 1 Fe pz
87 -3.098926 1 Fe fyyz 89 -3.098945 1 Fe fzzz
107 2.567575 1 Fe gxxxz 112 -2.541451 1 Fe gxyyz
114 -2.541418 1 Fe gxzzz 72 -2.230951 1 Fe fxxz
14 2.091421 1 Fe pz 82 -2.093833 1 Fe fxxz
Vector 110 Occ=0.000000D+00 E= 3.223410D+00
MO Center= -7.6D-01, 7.4D-13, -1.1D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 62.356065 1 Fe py 16 -51.943202 1 Fe py
81 -5.821641 1 Fe fxxy 86 -5.149241 1 Fe fyyy
88 -5.149218 1 Fe fyzz 13 3.548820 1 Fe py
76 -3.131571 1 Fe fyyy 78 -3.131592 1 Fe fyzz
22 -2.912545 1 Fe py 71 -2.786243 1 Fe fxxy
Vector 111 Occ=0.000000D+00 E= 3.223410D+00
MO Center= -7.6D-01, 9.4D-15, -8.8D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 62.356065 1 Fe pz 17 -51.943202 1 Fe pz
82 -5.821641 1 Fe fxxz 87 -5.149218 1 Fe fyyz
89 -5.149241 1 Fe fzzz 14 3.548820 1 Fe pz
77 -3.131592 1 Fe fyyz 79 -3.131571 1 Fe fzzz
23 -2.912545 1 Fe pz 72 -2.786243 1 Fe fxxz
Vector 112 Occ=0.000000D+00 E= 3.287540D+00
MO Center= -6.7D-01, -5.3D-13, -3.8D-13, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 69.760257 1 Fe px 15 -57.094313 1 Fe px
80 -6.880157 1 Fe fxxx 83 -6.339685 1 Fe fxyy
85 -6.339685 1 Fe fxzz 12 4.167981 1 Fe px
70 -3.529764 1 Fe fxxx 21 -3.432131 1 Fe px
73 -3.417714 1 Fe fxyy 75 -3.417714 1 Fe fxzz
Vector 113 Occ=0.000000D+00 E= 3.536747D+00
MO Center= -2.9D-01, -5.9D-15, -7.3D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 10.293043 1 Fe px 15 -8.185038 1 Fe px
7 -4.595907 1 Fe s 132 4.341115 2 S s
108 4.010366 1 Fe gxxyy 110 4.010366 1 Fe gxxzz
80 -3.888983 1 Fe fxxx 125 -3.406151 2 S s
151 3.232370 2 S dxx 30 -2.809338 1 Fe dxx
Vector 114 Occ=0.000000D+00 E= 3.876688D+00
MO Center= 9.0D-01, 1.4D-14, 8.9D-15, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.926404 1 Fe px 125 -10.010848 2 S s
15 -7.188563 1 Fe px 124 -7.165042 2 S s
132 6.298044 2 S s 7 -5.491971 1 Fe s
154 3.628991 2 S dyy 156 3.628991 2 S dzz
151 3.132382 2 S dxx 123 3.039940 2 S s
Vector 115 Occ=0.000000D+00 E= 4.996383D+00
MO Center= -7.7D-01, -5.0D-14, 1.1D-13, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 11.378148 1 Fe s 36 8.319700 1 Fe dxx
39 7.783680 1 Fe dyy 41 7.783680 1 Fe dzz
30 7.565830 1 Fe dxx 33 7.057310 1 Fe dyy
35 7.057310 1 Fe dzz 48 5.320158 1 Fe dxx
51 5.150075 1 Fe dyy 53 5.150075 1 Fe dzz
Vector 116 Occ=0.000000D+00 E= 6.598102D+00
MO Center= -7.4D-01, -8.1D-16, 1.9D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.691145 1 Fe gxxyy 110 -1.691145 1 Fe gxxzz
115 1.692821 1 Fe gyyyy 119 -1.692821 1 Fe gzzzz
33 -1.347454 1 Fe dyy 35 1.347454 1 Fe dzz
45 1.036797 1 Fe dyy 47 -1.036797 1 Fe dzz
39 -1.011729 1 Fe dyy 41 1.011729 1 Fe dzz
Vector 117 Occ=0.000000D+00 E= 6.598109D+00
MO Center= -7.4D-01, -4.0D-15, 1.9D-13, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.382297 1 Fe gxxyz 116 3.385644 1 Fe gyyyz
118 3.385644 1 Fe gyzzz 34 -2.694916 1 Fe dyz
46 2.073607 1 Fe dyz 40 -2.023455 1 Fe dyz
52 0.526576 1 Fe dyz 94 -0.270380 1 Fe gxxyz
101 -0.253107 1 Fe gyyyz 103 -0.253107 1 Fe gyzzz
Vector 118 Occ=0.000000D+00 E= 6.604791D+00
MO Center= -7.4D-01, 1.4D-13, 4.4D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.073183 1 Fe gxyyy 113 3.073183 1 Fe gxyzz
106 2.978512 1 Fe gxxxy 31 -2.490940 1 Fe dxy
37 -1.932393 1 Fe dxy 43 1.755012 1 Fe dxy
112 1.713051 1 Fe gxyyz 114 1.713051 1 Fe gxzzz
107 1.660280 1 Fe gxxxz 32 -1.388498 1 Fe dxz
Vector 119 Occ=0.000000D+00 E= 6.604791D+00
MO Center= -7.4D-01, 1.1D-14, 3.5D-14, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.073183 1 Fe gxyyz 114 3.073183 1 Fe gxzzz
107 2.978512 1 Fe gxxxz 32 -2.490940 1 Fe dxz
38 -1.932393 1 Fe dxz 44 1.755012 1 Fe dxz
111 -1.713051 1 Fe gxyyy 113 -1.713051 1 Fe gxyzz
106 -1.660280 1 Fe gxxxy 31 1.388498 1 Fe dxy
Vector 120 Occ=0.000000D+00 E= 6.707758D+00
MO Center= -7.0D-01, 6.4D-14, 1.5D-13, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.571568 1 Fe px 105 -2.302073 1 Fe gxxxx
117 2.205747 1 Fe gyyzz 18 -2.167481 1 Fe px
30 2.141655 1 Fe dxx 36 1.782815 1 Fe dxx
108 -1.499385 1 Fe gxxyy 110 -1.499385 1 Fe gxxzz
132 1.451716 2 S s 33 -1.356357 1 Fe dyy
Vector 121 Occ=0.000000D+00 E= 7.131518D+00
MO Center= -7.4D-01, -6.0D-14, -1.4D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.775660 1 Fe py 13 9.492198 1 Fe py
71 -7.893499 1 Fe fxxy 76 -7.897380 1 Fe fyyy
78 -7.897387 1 Fe fyzz 22 6.790699 1 Fe py
81 -4.805786 1 Fe fxxy 86 -4.778702 1 Fe fyyy
88 -4.778694 1 Fe fyzz 20 2.329169 1 Fe pz
Vector 122 Occ=0.000000D+00 E= 7.131518D+00
MO Center= -7.4D-01, 1.7D-14, -2.8D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.775660 1 Fe pz 14 9.492198 1 Fe pz
72 -7.893499 1 Fe fxxz 77 -7.897387 1 Fe fyyz
79 -7.897380 1 Fe fzzz 23 6.790699 1 Fe pz
82 -4.805786 1 Fe fxxz 87 -4.778694 1 Fe fyyz
89 -4.778702 1 Fe fzzz 19 -2.329169 1 Fe py
Vector 123 Occ=0.000000D+00 E= 7.218049D+00
MO Center= -7.9D-01, -1.1D-14, -8.7D-14, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 13.909184 1 Fe px 12 10.209916 1 Fe px
70 -8.354524 1 Fe fxxx 73 -8.338977 1 Fe fxyy
75 -8.338977 1 Fe fxzz 21 6.791765 1 Fe px
80 -5.632084 1 Fe fxxx 83 -5.536120 1 Fe fxyy
85 -5.536120 1 Fe fxzz 7 -2.267291 1 Fe s
Vector 124 Occ=0.000000D+00 E= 8.741396D+00
MO Center= -7.4D-01, -1.5D-15, 4.1D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.189592 1 Fe fxyz 74 -2.156352 1 Fe fxyz
84 0.878416 1 Fe fxyz 155 -0.064335 2 S dyz
Vector 125 Occ=0.000000D+00 E= 8.741455D+00
MO Center= -7.4D-01, -1.5D-15, 4.0D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 2.094796 1 Fe fxyy 65 -2.094796 1 Fe fxzz
73 -1.078171 1 Fe fxyy 75 1.078171 1 Fe fxzz
83 0.439206 1 Fe fxyy 85 -0.439206 1 Fe fxzz
154 -0.032166 2 S dyy 156 0.032166 2 S dzz
Vector 126 Occ=0.000000D+00 E= 8.747010D+00
MO Center= -7.4D-01, 5.9D-15, 8.8D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.560781 1 Fe fyzz 78 -1.305468 1 Fe fyzz
66 -0.854209 1 Fe fyyy 88 0.509683 1 Fe fyzz
76 0.435505 1 Fe fyyy 86 -0.170057 1 Fe fyyy
67 0.126903 1 Fe fyyz 98 -0.079915 1 Fe gxyzz
77 -0.064694 1 Fe fyyz 69 -0.042331 1 Fe fzzz
Vector 127 Occ=0.000000D+00 E= 8.747010D+00
MO Center= -7.4D-01, 5.9D-15, 8.8D-14, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 2.560781 1 Fe fyyz 77 -1.305468 1 Fe fyyz
69 -0.854209 1 Fe fzzz 87 0.509683 1 Fe fyyz
79 0.435505 1 Fe fzzz 89 -0.170057 1 Fe fzzz
68 -0.126903 1 Fe fyzz 97 -0.079915 1 Fe gxyyz
78 0.064694 1 Fe fyzz 66 0.042331 1 Fe fyyy
Vector 128 Occ=0.000000D+00 E= 8.793293D+00
MO Center= -7.3D-01, -6.1D-15, 2.8D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.906661 1 Fe fxxy 62 1.839846 1 Fe fxxz
71 -1.016377 1 Fe fxxy 72 -0.980760 1 Fe fxxz
81 0.530590 1 Fe fxxy 82 0.511997 1 Fe fxxz
66 -0.477489 1 Fe fyyy 68 -0.479199 1 Fe fyzz
67 -0.462406 1 Fe fyyz 69 -0.460756 1 Fe fzzz
Vector 129 Occ=0.000000D+00 E= 8.793293D+00
MO Center= -7.3D-01, -6.1D-15, 4.6D-14, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -1.906661 1 Fe fxxz 61 1.839846 1 Fe fxxy
72 1.016377 1 Fe fxxz 71 -0.980760 1 Fe fxxy
82 -0.530590 1 Fe fxxz 81 0.511997 1 Fe fxxy
67 0.479199 1 Fe fyyz 69 0.477489 1 Fe fzzz
66 -0.460756 1 Fe fyyy 68 -0.462406 1 Fe fyzz
Vector 130 Occ=0.000000D+00 E= 8.849445D+00
MO Center= -7.2D-01, 2.5D-15, 4.0D-14, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.163326 1 Fe px 18 -1.806847 1 Fe px
63 -1.628261 1 Fe fxyy 65 -1.628261 1 Fe fxzz
60 1.081547 1 Fe fxxx 73 0.951794 1 Fe fxyy
75 0.951794 1 Fe fxzz 132 -0.759968 2 S s
7 0.602483 1 Fe s 70 -0.571635 1 Fe fxxx
Vector 131 Occ=0.000000D+00 E= 9.426253D+00
MO Center= -7.4D-01, 5.3D-15, -6.4D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 7.383410 1 Fe gxyzz 113 -3.349189 1 Fe gxyzz
96 -2.455469 1 Fe gxyyy 111 1.113510 1 Fe gxyyy
97 0.035020 1 Fe gxyyz 68 0.027987 1 Fe fyzz
Vector 132 Occ=0.000000D+00 E= 9.426253D+00
MO Center= -7.4D-01, 5.4D-15, -6.4D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.383410 1 Fe gxyyz 112 -3.349189 1 Fe gxyyz
99 -2.455469 1 Fe gxzzz 114 1.113510 1 Fe gxzzz
98 -0.035020 1 Fe gxyzz 67 0.027987 1 Fe fyyz
Vector 133 Occ=0.000000D+00 E= 9.438092D+00
MO Center= -7.4D-01, -1.1D-14, -1.0D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.478896 1 Fe gyyyz 103 -3.478896 1 Fe gyzzz
116 -1.578653 1 Fe gyyyz 118 1.578653 1 Fe gyzzz
Vector 134 Occ=0.000000D+00 E= 9.438114D+00
MO Center= -7.4D-01, -1.1D-14, -1.0D-13, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.218830 1 Fe gyyzz 117 -2.366060 1 Fe gyyzz
100 -0.869480 1 Fe gyyyy 104 -0.869480 1 Fe gzzzz
115 0.395622 1 Fe gyyyy 119 0.395622 1 Fe gzzzz
4 0.039451 1 Fe s
Vector 135 Occ=0.000000D+00 E= 9.438823D+00
MO Center= -7.4D-01, 1.0D-15, -3.7D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.946484 1 Fe gxxyy 95 -3.946484 1 Fe gxxzz
108 -1.794190 1 Fe gxxyy 110 1.794190 1 Fe gxxzz
100 -0.658380 1 Fe gyyyy 104 0.658380 1 Fe gzzzz
115 0.302241 1 Fe gyyyy 119 -0.302241 1 Fe gzzzz
154 0.031250 2 S dyy 156 -0.031250 2 S dzz
Vector 136 Occ=0.000000D+00 E= 9.439122D+00
MO Center= -7.4D-01, 1.5D-15, -3.6D-14, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 7.892945 1 Fe gxxyz 109 -3.588369 1 Fe gxxyz
101 -1.316781 1 Fe gyyyz 103 -1.316781 1 Fe gyzzz
116 0.604465 1 Fe gyyyz 118 0.604465 1 Fe gyzzz
155 0.062498 2 S dyz 84 -0.043961 1 Fe fxyz
74 0.026054 1 Fe fxyz
Vector 137 Occ=0.000000D+00 E= 9.503389D+00
MO Center= -7.4D-01, -2.8D-14, -2.2D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.568537 1 Fe gxxxy 96 -2.750297 1 Fe gxyyy
98 -2.736070 1 Fe gxyzz 106 -1.626319 1 Fe gxxxy
111 1.390544 1 Fe gxyyy 113 1.384102 1 Fe gxyzz
92 0.963378 1 Fe gxxxz 19 0.751998 1 Fe py
99 -0.742482 1 Fe gxzzz 97 -0.738641 1 Fe gxyyz
Vector 138 Occ=0.000000D+00 E= 9.503389D+00
MO Center= -7.4D-01, 1.6D-14, -7.3D-14, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 3.568537 1 Fe gxxxz 99 -2.750297 1 Fe gxzzz
97 -2.736070 1 Fe gxyyz 107 -1.626319 1 Fe gxxxz
112 1.384102 1 Fe gxyyz 114 1.390544 1 Fe gxzzz
91 -0.963378 1 Fe gxxxy 20 0.751998 1 Fe pz
96 0.742482 1 Fe gxyyy 98 0.738641 1 Fe gxyzz
Vector 139 Occ=0.000000D+00 E= 9.694324D+00
MO Center= -7.4D-01, 4.0D-15, -3.0D-14, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 3.808794 1 Fe gxxyy 95 3.808794 1 Fe gxxzz
15 2.322157 1 Fe px 108 -2.317424 1 Fe gxxyy
110 -2.317424 1 Fe gxxzz 18 -1.994697 1 Fe px
80 1.126801 1 Fe fxxx 139 1.108793 2 S px
90 -1.085669 1 Fe gxxxx 36 0.993122 1 Fe dxx
Vector 140 Occ=0.000000D+00 E= 1.108091D+01
MO Center= -7.5D-01, -9.8D-15, 1.9D-14, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 17.832927 1 Fe s 3 7.889926 1 Fe s
48 6.964818 1 Fe dxx 51 6.856842 1 Fe dyy
53 6.856842 1 Fe dzz 102 -6.353291 1 Fe gyyzz
93 -6.187509 1 Fe gxxyy 95 -6.187509 1 Fe gxxzz
108 -5.829403 1 Fe gxxyy 110 -5.829403 1 Fe gxxzz
Vector 141 Occ=0.000000D+00 E= 1.217870D+01
MO Center= 1.3D+00, 3.2D-15, 1.0D-14, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 5.197491 2 S s 125 4.761174 2 S s
132 -3.300304 2 S s 122 -3.191722 2 S s
7 2.715248 1 Fe s 145 -2.502196 2 S dxx
148 -2.505048 2 S dyy 150 -2.505048 2 S dzz
151 -2.017402 2 S dxx 154 -2.002981 2 S dyy
Vector 142 Occ=0.000000D+00 E= 1.718859D+01
MO Center= 1.3D+00, 3.9D-16, -4.0D-15, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.375498 2 S pz 128 -1.210393 2 S pz
138 -0.960835 2 S pz 141 0.623546 2 S pz
44 -0.569871 1 Fe dxz 32 0.520008 1 Fe dxz
97 -0.432205 1 Fe gxyyz 99 -0.432205 1 Fe gxzzz
92 -0.416086 1 Fe gxxxz 144 -0.413884 2 S pz
Vector 143 Occ=0.000000D+00 E= 1.718859D+01
MO Center= 1.3D+00, 3.2D-15, 5.8D-16, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.375498 2 S py 127 -1.210393 2 S py
137 -0.960835 2 S py 140 0.623546 2 S py
43 -0.569871 1 Fe dxy 31 0.520008 1 Fe dxy
96 -0.432205 1 Fe gxyyy 98 -0.432205 1 Fe gxyzz
91 -0.416086 1 Fe gxxxy 143 -0.413884 2 S py
Vector 144 Occ=0.000000D+00 E= 1.739781D+01
MO Center= 1.2D+00, 5.1D-16, -1.8D-16, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 3.307411 1 Fe dxx 42 -2.386576 1 Fe dxx
3 -1.981943 1 Fe s 5 -1.869997 1 Fe s
90 -1.645773 1 Fe gxxxx 15 -1.456465 1 Fe px
129 -1.362685 2 S px 7 -1.266631 1 Fe s
102 1.219846 1 Fe gyyzz 18 1.204376 1 Fe px
Vector 145 Occ=0.000000D+00 E= 1.832481D+01
MO Center= -7.5D-01, 2.5D-14, 3.3D-14, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 10.306812 1 Fe py 13 9.235945 1 Fe py
71 -4.378618 1 Fe fxxy 76 -4.379613 1 Fe fyyy
78 -4.379613 1 Fe fyzz 16 -4.219746 1 Fe py
61 -3.268055 1 Fe fxxy 66 -3.266419 1 Fe fyyy
68 -3.266421 1 Fe fyzz 22 2.494490 1 Fe py
Vector 146 Occ=0.000000D+00 E= 1.832481D+01
MO Center= -7.5D-01, 1.5D-14, 1.4D-13, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.306812 1 Fe pz 14 9.235945 1 Fe pz
72 -4.378618 1 Fe fxxz 77 -4.379613 1 Fe fyyz
79 -4.379613 1 Fe fzzz 17 -4.219746 1 Fe pz
62 -3.268055 1 Fe fxxz 67 -3.266421 1 Fe fyyz
69 -3.266419 1 Fe fzzz 23 2.494490 1 Fe pz
Vector 147 Occ=0.000000D+00 E= 1.839659D+01
MO Center= -7.6D-01, 3.3D-14, 4.6D-14, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 11.053375 1 Fe px 12 9.483780 1 Fe px
70 -4.536619 1 Fe fxxx 73 -4.513591 1 Fe fxyy
75 -4.513591 1 Fe fxzz 15 -4.253585 1 Fe px
60 -3.258585 1 Fe fxxx 63 -3.261056 1 Fe fxyy
65 -3.261056 1 Fe fxzz 83 -2.721260 1 Fe fxyy
Vector 148 Occ=0.000000D+00 E= 1.879035D+01
MO Center= -7.4D-01, -2.1D-14, -3.6D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 18.002630 1 Fe dyz 46 -14.867374 1 Fe dyz
94 -12.010330 1 Fe gxxyz 101 -12.009192 1 Fe gyyyz
103 -12.009192 1 Fe gyzzz 109 -9.589382 1 Fe gxxyz
116 -9.592506 1 Fe gyyyz 118 -9.592506 1 Fe gyzzz
40 -2.279902 1 Fe dyz 52 -0.665151 1 Fe dyz
Vector 149 Occ=0.000000D+00 E= 1.879036D+01
MO Center= -7.4D-01, -1.1D-14, -4.9D-14, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 9.001317 1 Fe dyy 35 -9.001317 1 Fe dzz
45 -7.433687 1 Fe dyy 47 7.433687 1 Fe dzz
93 -6.005158 1 Fe gxxyy 95 6.005158 1 Fe gxxzz
100 -6.004597 1 Fe gyyyy 104 6.004597 1 Fe gzzzz
108 -4.794696 1 Fe gxxyy 110 4.794696 1 Fe gxxzz
Vector 150 Occ=0.000000D+00 E= 1.888696D+01
MO Center= -7.3D-01, -1.8D-14, -7.7D-16, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 18.248619 1 Fe dxy 43 -14.852424 1 Fe dxy
91 -12.084087 1 Fe gxxxy 96 -12.011497 1 Fe gxyyy
98 -12.011503 1 Fe gxyzz 111 -9.787077 1 Fe gxyyy
113 -9.787075 1 Fe gxyzz 106 -9.665211 1 Fe gxxxy
37 -2.061330 1 Fe dxy 19 -1.176862 1 Fe py
Vector 151 Occ=0.000000D+00 E= 1.888696D+01
MO Center= -7.3D-01, 3.7D-15, -5.8D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 18.248619 1 Fe dxz 44 -14.852424 1 Fe dxz
92 -12.084087 1 Fe gxxxz 97 -12.011503 1 Fe gxyyz
99 -12.011497 1 Fe gxzzz 112 -9.787075 1 Fe gxyyz
114 -9.787077 1 Fe gxzzz 107 -9.665211 1 Fe gxxxz
38 -2.061330 1 Fe dxz 20 -1.176862 1 Fe pz
Vector 152 Occ=0.000000D+00 E= 1.914142D+01
MO Center= -7.6D-01, -3.1D-14, -9.9D-14, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 36.490063 1 Fe s 5 27.060656 1 Fe s
33 -26.810710 1 Fe dyy 35 -26.810710 1 Fe dzz
30 -24.070173 1 Fe dxx 6 18.034253 1 Fe s
7 12.635197 1 Fe s 45 11.902996 1 Fe dyy
47 11.902996 1 Fe dzz 4 -9.893837 1 Fe s
Vector 153 Occ=0.000000D+00 E= 1.945359D+01
MO Center= -5.8D-01, 8.7D-15, 8.5D-15, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 15.472903 1 Fe dxx 42 -10.175486 1 Fe dxx
90 -7.457250 1 Fe gxxxx 105 -6.593283 1 Fe gxxxx
3 -6.128894 1 Fe s 102 5.563707 1 Fe gyyzz
18 -5.457456 1 Fe px 108 -4.707292 1 Fe gxxyy
110 -4.707292 1 Fe gxxzz 93 -4.506685 1 Fe gxxyy
Vector 154 Occ=0.000000D+00 E= 6.128896D+01
MO Center= -7.4D-01, -2.2D-15, 5.9D-15, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 77.193346 1 Fe s 30 -44.342457 1 Fe dxx
33 -44.048686 1 Fe dyy 35 -44.048686 1 Fe dzz
5 36.216640 1 Fe s 2 29.185800 1 Fe s
4 -24.394861 1 Fe s 6 20.318539 1 Fe s
7 16.296809 1 Fe s 51 12.105352 1 Fe dyy
Vector 155 Occ=0.000000D+00 E= 1.946235D+02
MO Center= 1.3D+00, -7.6D-17, -7.8D-17, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.950281 2 S s 122 -1.741400 2 S s
120 -1.553785 2 S s 124 1.182514 2 S s
125 1.108599 2 S s 123 0.841209 2 S s
132 -0.785643 2 S s 7 0.695057 1 Fe s
145 -0.603671 2 S dxx 148 -0.603600 2 S dyy
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-131644-perm/dft-pbe0-131644.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1458.4 date: Thu Nov 4 10:50:25 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=Fe1S1 charge=1 mult=6
Caching 1-el integrals
Total DFT energy = -1661.273233358980
One electron energy = -2501.532682184075
Coulomb energy = 812.497937583168
Exchange-Corr. energy = -80.754072936895
Nuclear repulsion energy = 108.515584178822
Numeric. integr. density = 40.999999995938
Total iterative time = 91.1s
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 9 Occ=1.000000D+00 E=-6.187730D+00
MO Center= 1.3D+00, 8.7D-15, -9.2D-16, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.679227 2 S py 127 0.361739 2 S py
131 -0.202913 2 S pz 128 -0.108066 2 S pz
137 0.054444 2 S py
Vector 10 Occ=1.000000D+00 E=-6.179377D+00
MO Center= 1.3D+00, 8.3D-15, 8.7D-15, r^2= 6.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.708909 2 S px 126 0.377402 2 S px
136 0.057581 2 S px
Vector 11 Occ=1.000000D+00 E=-3.895810D+00
MO Center= -7.4D-01, -6.6D-15, 9.8D-14, r^2= 2.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.848136 1 Fe s 4 -0.243369 1 Fe s
6 -0.085486 1 Fe s 33 0.067238 1 Fe dyy
35 0.067238 1 Fe dzz 5 0.058731 1 Fe s
30 0.050434 1 Fe dxx 18 0.046747 1 Fe px
15 -0.045169 1 Fe px 2 -0.043245 1 Fe s
Vector 12 Occ=1.000000D+00 E=-2.672417D+00
MO Center= -7.3D-01, 1.0D-13, 5.1D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.005046 1 Fe py 19 0.177993 1 Fe py
16 -0.168426 1 Fe py 14 -0.075744 1 Fe pz
Vector 13 Occ=1.000000D+00 E=-2.672417D+00
MO Center= -7.3D-01, 1.1D-14, -1.5D-14, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.005046 1 Fe pz 20 0.177993 1 Fe pz
17 -0.168426 1 6 C px 103 16.345253 4 C py
Vector 107 Occ=0.000000D+00 E= 4.984310D-01
MO Center= -7.0D-01, 3.7D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.417722 2 N s 188 -17.548832 7 C s
130 15.885637 5 C s 159 -14.615899 6 C s
133 12.440962 5 C pz 131 11.900444 5 C px
101 11.349219 4 C s 14 -9.050032 1 O s
72 -7.413237 3 O s 104 6.755210 4 C pz
Vector 108 Occ=0.000000D+00 E= 5.081571D-01
MO Center= 1.1D-01, -1.9D-02, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.123286 2 N s 249 6.172600 9 C pz
130 -6.027404 5 C s 220 -5.729409 8 C pz
247 5.722869 9 C px 162 -5.694057 6 C pz
218 -5.050036 8 C px 191 4.978501 7 C pz
160 -4.944073 6 C px 189 4.880278 7 C px
Vector 109 Occ=0.000000D+00 E= 5.150115D-01
MO Center= -1.5D-01, 2.3D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.521374 5 C s 188 -20.474807 7 C s
159 -19.329317 6 C s 133 16.412470 5 C pz
131 15.859858 5 C px 101 15.562704 4 C s
190 -12.210465 7 C py 275 11.916532 10 N s
43 -11.338029 2 N s 162 10.932741 6 C pz
Vector 110 Occ=0.000000D+00 E= 5.217672D-01
MO Center= 6.3D-01, -7.5D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 21.285934 10 N s 219 15.187730 8 C py
159 -11.714220 6 C s 43 -10.229076 2 N s
304 -9.319884 11 O s 248 -8.653559 9 C py
220 -8.148380 8 C pz 343 -7.995541 13 O s
104 -7.726271 4 C pz 277 -7.469057 10 N py
Vector 111 Occ=0.000000D+00 E= 5.321019D-01
MO Center= 2.4D-01, -1.1D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.290122 10 N s 372 -8.753682 14 O s
219 7.741316 8 C py 130 -5.918605 5 C s
104 -5.818365 4 C pz 188 5.336485 7 C s
343 -5.346628 13 O s 102 -5.292381 4 C px
304 -4.933242 11 O s 213 -4.625763 8 C s
Vector 112 Occ=0.000000D+00 E= 5.524074D-01
MO Center= 2.9D-01, 3.1D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.356103 5 C s 159 -19.290233 6 C s
188 -17.846875 7 C s 275 15.966555 10 N s
101 14.532801 4 C s 131 12.698653 5 C px
133 12.622044 5 C pz 162 11.361996 6 C pz
103 10.734900 4 C py 190 -10.657223 7 C py
Vector 113 Occ=0.000000D+00 E= 5.565241D-01
MO Center= 1.0D-01, 1.9D-01, 9.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.228438 9 C s 275 -9.999819 10 N s
155 -6.411412 6 C s 304 5.541405 11 O s
322 5.341948 12 H s 97 -5.313992 4 C s
248 4.901908 9 C py 72 -4.719133 3 O s
219 -4.487769 8 C py 188 -4.446695 7 C s
Vector 114 Occ=0.000000D+00 E= 5.707705D-01
MO Center= -4.5D-01, 4.8D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.185869 2 N s 14 -15.807191 1 O s
104 12.066521 4 C pz 102 10.840997 4 C px
130 -8.892267 5 C s 159 7.840302 6 C s
343 7.366640 13 O s 126 -7.219390 5 C s
101 -6.912649 4 C s 133 -6.918862 5 C pz
Vector 115 Occ=0.000000D+00 E= 5.857364D-01
MO Center= 2.2D-01, 1.6D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.332652 10 N s 343 -8.942232 13 O s
43 8.282947 2 N s 155 -7.552350 6 C s
242 -6.230741 9 C s 304 -5.456233 11 O s
213 -5.250638 8 C s 190 4.555247 7 C py
130 -3.876521 5 C s 72 -3.690053 3 O s
Vector 116 Occ=0.000000D+00 E= 5.939219D-01
MO Center= -1.0D+00, 1.2D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.614507 3 O s 45 19.897818 2 N py
14 -17.886484 1 O s 304 -13.170971 11 O s
275 10.696901 10 N s 188 -8.041039 7 C s
159 -7.973693 6 C s 43 -7.256372 2 N s
131 6.800556 5 C px 133 6.829895 5 C pz
Vector 117 Occ=0.000000D+00 E= 6.025209D-01
MO Center= 7.4D-01, 2.2D-01, 7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.274496 5 C s 188 -21.007706 7 C s
322 -17.137444 12 H s 133 15.296062 5 C pz
131 15.192790 5 C px 101 14.186717 4 C s
275 -13.910668 10 N s 162 13.777956 6 C pz
372 13.217696 14 O s 190 -12.868141 7 C py
Vector 118 Occ=0.000000D+00 E= 6.181559D-01
MO Center= 8.0D-01, -1.3D+00, 9.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.852975 11 O s 343 -26.556231 13 O s
276 -17.015249 10 N px 190 -16.503961 7 C py
277 -16.458297 10 N py 278 -16.530151 10 N pz
130 15.681612 5 C s 162 13.356954 6 C pz
159 -13.001461 6 C s 160 12.035422 6 C px
Vector 119 Occ=0.000000D+00 E= 6.201139D-01
MO Center= 1.6D-01, 4.6D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.830544 4 C px 104 -1.680605 4 C pz
218 1.337347 8 C px 247 -1.254793 9 C px
220 -1.243368 8 C pz 249 1.179188 9 C pz
131 -0.853487 5 C px 44 -0.807236 2 N px
133 0.791955 5 C pz 46 0.738267 2 N pz
Vector 120 Occ=0.000000D+00 E= 6.358758D-01
MO Center= -5.9D-01, -5.9D-01, -5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.230015 9 C px 249 -2.071890 9 C pz
102 -1.935832 4 C px 218 -1.897011 8 C px
104 1.843241 4 C pz 220 1.781883 8 C pz
44 1.176292 2 N px 46 -1.128320 2 N pz
276 1.095683 10 N px 131 1.041587 5 C px
Vector 121 Occ=0.000000D+00 E= 6.428173D-01
MO Center= -4.9D-01, 8.4D-01, -6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.435526 1 O s 45 -18.836435 2 N py
72 -13.436403 3 O s 275 13.261994 10 N s
43 -12.015196 2 N s 304 -11.199085 11 O s
249 9.327059 9 C pz 126 8.734695 5 C s
104 -8.428446 4 C pz 247 8.264206 9 C px
Vector 122 Occ=0.000000D+00 E= 6.509576D-01
MO Center= -1.7D-01, -1.9D-02, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.357827 5 C s 45 10.771520 2 N py
188 -10.430656 7 C s 159 -10.093408 6 C s
275 9.126808 10 N s 72 9.064275 3 O s
132 8.705056 5 C py 101 8.234711 4 C s
131 7.682866 5 C px 43 -7.599969 2 N s
Vector 123 Occ=0.000000D+00 E= 6.603518D-01
MO Center= -1.6D-01, 1.3D+00, -3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.810745 2 N s 155 11.904594 6 C s
104 8.430136 4 C pz 102 7.775729 4 C px
97 -7.631047 4 C s 275 6.984621 10 N s
126 -6.836645 5 C s 322 5.456108 12 H s
72 -4.535380 3 O s 130 -4.100616 5 C s
Vector 124 Occ=0.000000D+00 E= 6.642384D-01
MO Center= -1.8D-01, 1.7D+00, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.912813 5 C px 133 -0.877876 5 C pz
127 -0.768404 5 C px 129 0.728257 5 C pz
104 0.603162 4 C pz 44 0.585609 2 N px
46 -0.572492 2 N pz 245 -0.478834 9 C pz
102 -0.471263 4 C px 243 0.456869 9 C px
Vector 125 Occ=0.000000D+00 E= 6.725385D-01
MO Center= 4.4D-01, 2.5D-01, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.687649 5 C s 304 10.615121 11 O s
276 -8.290658 10 N px 278 -8.267079 10 N pz
184 8.106248 7 C s 275 -7.990280 10 N s
190 -7.613738 7 C py 101 6.893815 4 C s
343 -6.839569 13 O s 155 -6.765995 6 C s
Vector 126 Occ=0.000000D+00 E= 6.822311D-01
MO Center= 7.0D-01, 2.3D-01, 7.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.752228 7 C px 187 -0.704308 7 C pz
278 0.636495 10 N pz 276 -0.589014 10 N px
44 0.464605 2 N px 98 -0.460387 4 C px
214 0.454253 8 C px 247 0.443881 9 C px
216 -0.429153 8 C pz 100 0.426705 4 C pz
Vector 127 Occ=0.000000D+00 E= 7.007111D-01
MO Center= 6.8D-01, 1.0D+00, 6.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.732248 5 C s 159 -17.940739 6 C s
188 -17.113143 7 C s 101 13.330662 4 C s
275 13.109595 10 N s 190 -11.621116 7 C py
162 11.160685 6 C pz 131 10.910724 5 C px
133 10.804248 5 C pz 160 10.030259 6 C px
Vector 128 Occ=0.000000D+00 E= 7.168837D-01
MO Center= 3.7D-01, 5.4D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.815073 2 N px 46 -0.765474 2 N pz
98 -0.731828 4 C px 100 0.682357 4 C pz
131 0.660795 5 C px 276 -0.646671 10 N px
162 0.574142 6 C pz 220 -0.566924 8 C pz
218 0.559636 8 C px 278 0.559450 10 N pz
Vector 129 Occ=0.000000D+00 E= 7.192630D-01
MO Center= 6.8D-01, 1.4D-01, 7.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.711276 8 C s 188 11.227838 7 C s
184 -10.429356 7 C s 130 -9.966681 5 C s
159 8.921198 6 C s 133 -8.409048 5 C pz
131 -8.231268 5 C px 43 7.906530 2 N s
72 -7.516700 3 O s 101 -7.507662 4 C s
Vector 130 Occ=0.000000D+00 E= 7.319869D-01
MO Center= 3.6D-01, 2.8D-01, 3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.380260 8 C px 216 -1.298412 8 C pz
278 1.030340 10 N pz 276 -0.926109 10 N px
185 -0.853787 7 C px 187 0.828454 7 C pz
127 0.775771 5 C px 131 -0.719996 5 C px
98 -0.661281 4 C px 129 -0.650736 5 C pz
Vector 131 Occ=0.000000D+00 E= 7.343777D-01
MO Center= 3.1D-01, 1.2D+00, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.957493 4 C s 130 7.684485 5 C s
304 7.240025 11 O s 132 6.512301 5 C py
343 -5.969478 13 O s 126 -5.627468 5 C s
162 5.629121 6 C pz 190 -5.247121 7 C py
160 5.035639 6 C px 276 -4.992370 10 N px
Vector 132 Occ=0.000000D+00 E= 7.428380D-01
MO Center= -1.9D-01, 1.2D-01, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.006613 4 C s 43 13.713804 2 N s
242 10.791083 9 C s 155 -10.726766 6 C s
126 8.423938 5 C s 213 -7.804107 8 C s
184 6.276750 7 C s 14 -6.088851 1 O s
275 5.665872 10 N s 104 3.704749 4 C pz
Vector 133 Occ=0.000000D+00 E= 7.556137D-01
MO Center= -4.6D-02, 1.0D+00, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.045265 4 C px 100 -0.991762 4 C pz
243 -0.898422 9 C px 245 0.847247 9 C pz
156 -0.732613 6 C px 185 0.703527 7 C px
158 0.687081 6 C pz 187 -0.655359 7 C pz
44 -0.572726 2 N px 46 0.554187 2 N pz
Vector 134 Occ=0.000000D+00 E= 7.776161D-01
MO Center= -2.2D-02, -4.0D-01, 1.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.824674 5 C s 213 9.089776 8 C s
190 -8.462213 7 C py 159 -8.061344 6 C s
101 7.298328 4 C s 248 -7.271022 9 C py
133 6.642090 5 C pz 188 -6.579070 7 C s
131 6.306054 5 C px 242 6.285373 9 C s
Vector 135 Occ=0.000000D+00 E= 7.846577D-01
MO Center= -5.9D-01, 1.1D+00, -7.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.092447 5 C s 97 -11.833065 4 C s
132 10.414758 5 C py 43 8.849063 2 N s
248 7.362333 9 C py 390 -6.736953 15 H s
275 -6.454530 10 N s 322 -5.925960 12 H s
391 -5.821310 15 H s 133 -5.207317 5 C pz
Vector 136 Occ=0.000000D+00 E= 7.926663D-01
MO Center= -6.6D-02, 5.4D-01, -1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -1.337063 5 C px 160 1.271885 6 C px
127 1.239027 5 C px 133 1.233218 5 C pz
162 -1.226900 6 C pz 129 -1.147324 5 C pz
98 -1.070395 4 C px 156 -1.032506 6 C px
102 1.021037 4 C px 189 -1.023306 7 C px
Vector 137 Occ=0.000000D+00 E= 7.950233D-01
MO Center= 1.6D-01, 5.3D-01, 1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.213879 7 C s 213 -13.062880 8 C s
155 -11.254429 6 C s 97 8.792858 4 C s
275 8.468499 10 N s 372 -8.123796 14 O s
322 5.570978 12 H s 343 -5.540068 13 O s
43 -5.276243 2 N s 180 -4.512029 7 C s
Vector 138 Occ=0.000000D+00 E= 8.049474D-01
MO Center= 2.2D-01, 1.1D+00, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.994714 6 C px 158 -0.932553 6 C pz
160 -0.892218 6 C px 185 -0.861397 7 C px
162 0.820356 6 C pz 187 0.786913 7 C pz
133 -0.688631 5 C pz 189 0.685901 7 C px
191 -0.672061 7 C pz 131 0.647695 5 C px
Vector 139 Occ=0.000000D+00 E= 8.391032D-01
MO Center= 6.4D-01, 3.4D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 15.320948 12 H s 184 14.090070 7 C s
372 -10.730319 14 O s 97 -9.734204 4 C s
155 -8.278324 6 C s 43 7.043631 2 N s
213 -6.038463 8 C s 130 -5.767019 5 C s
39 -5.622516 2 N s 132 -4.894944 5 C py
Vector 140 Occ=0.000000D+00 E= 8.477401D-01
MO Center= -2.1D-01, -1.8D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.956105 7 C s 39 -7.788845 2 N s
97 7.673002 4 C s 130 7.319172 5 C s
126 -7.254201 5 C s 188 -6.623763 7 C s
271 5.178107 10 N s 322 -5.193932 12 H s
159 -4.782930 6 C s 162 4.385308 6 C pz
Vector 141 Occ=0.000000D+00 E= 8.516155D-01
MO Center= -5.7D-02, 1.6D-01, -7.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.699257 8 C s 275 -8.110493 10 N s
126 -7.981950 5 C s 39 6.098069 2 N s
99 4.637473 4 C py 130 4.277348 5 C s
245 -3.721651 9 C pz 243 -3.368174 9 C px
219 -3.101587 8 C py 128 3.074871 5 C py
Vector 142 Occ=0.000000D+00 E= 8.730691D-01
MO Center= 1.1D-01, -1.6D-01, 1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.822540 9 C s 271 -5.288655 10 N s
184 -5.189102 7 C s 97 -4.296898 4 C s
244 3.636944 9 C py 213 3.587523 8 C s
99 3.558657 4 C py 186 3.358629 7 C py
248 3.353943 9 C py 130 -3.236086 5 C s
Vector 143 Occ=0.000000D+00 E= 8.740350D-01
MO Center= 4.4D-01, 8.7D-01, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.968518 4 C s 322 8.053333 12 H s
372 -7.835614 14 O s 126 5.514311 5 C s
43 -5.481951 2 N s 188 5.101537 7 C s
271 4.456281 10 N s 242 -4.188680 9 C s
244 -3.426199 9 C py 133 -3.145986 5 C pz
Vector 144 Occ=0.000000D+00 E= 8.882173D-01
MO Center= -6.8D-02, 4.4D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -0.942250 7 C px 191 0.894343 7 C pz
102 0.865752 4 C px 104 -0.834573 4 C pz
218 0.829163 8 C px 220 -0.790327 8 C pz
276 -0.760868 10 N px 44 -0.716670 2 N px
131 -0.713611 5 C px 278 0.716712 10 N pz
Vector 145 Occ=0.000000D+00 E= 8.914995D-01
MO Center= 5.1D-01, 1.0D+00, 4.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.960968 6 C s 126 -16.575007 5 C s
322 12.425066 12 H s 372 -9.297995 14 O s
184 -8.873459 7 C s 159 -5.602485 6 C s
130 5.370333 5 C s 242 5.256968 9 C s
129 -5.218257 5 C pz 190 -5.020235 7 C py
Vector 146 Occ=0.000000D+00 E= 9.072530D-01
MO Center= 4.0D-02, 4.1D-01, 4.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.830403 4 C px 104 -0.793303 4 C pz
127 -0.740793 5 C px 129 0.712992 5 C pz
44 -0.645639 2 N px 46 0.616925 2 N pz
156 0.619196 6 C px 158 -0.570898 6 C pz
218 -0.501017 8 C px 112 0.490975 4 C dxy
Vector 147 Occ=0.000000D+00 E= 9.231144D-01
MO Center= -1.3D-01, -1.4D-01, -1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.421766 9 C s 97 -20.792811 4 C s
213 -20.463178 8 C s 126 15.189620 5 C s
155 -14.517459 6 C s 184 11.892774 7 C s
271 6.973224 10 N s 216 5.435523 8 C pz
214 4.960557 8 C px 244 4.960649 9 C py
Vector 148 Occ=0.000000D+00 E= 9.253673D-01
MO Center= 1.1D+00, 4.8D-02, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.524479 8 C px 220 -1.435985 8 C pz
276 -1.317810 10 N px 278 1.280489 10 N pz
189 -1.046309 7 C px 191 1.044063 7 C pz
327 -0.644065 12 H px 329 0.608596 12 H pz
214 0.549670 8 C px 305 0.446722 11 O px
Vector 149 Occ=0.000000D+00 E= 9.427693D-01
MO Center= 3.9D-02, -3.4D-01, 6.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.575204 8 C px 220 -1.491609 8 C pz
276 -1.293030 10 N px 278 1.231506 10 N pz
272 1.196487 10 N px 274 -1.132731 10 N pz
247 -0.794254 9 C px 249 0.764513 9 C pz
40 0.752862 2 N px 42 -0.705857 2 N pz
Vector 150 Occ=0.000000D+00 E= 9.529890D-01
MO Center= 1.4D-02, 5.6D-01, -3.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.936870 4 C py 242 8.888886 9 C s
126 -8.514301 5 C s 130 -7.669427 5 C s
322 6.459658 12 H s 188 6.084545 7 C s
304 -5.594009 11 O s 372 -5.335416 14 O s
159 4.854374 6 C s 162 -4.876595 6 C pz
Vector 151 Occ=0.000000D+00 E= 9.625459D-01
MO Center= 1.3D-01, 7.0D-01, 7.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.336098 9 C s 213 -12.509041 8 C s
99 12.104501 4 C py 186 -9.881387 7 C py
215 -8.942746 8 C py 244 7.114224 9 C py
97 -6.950587 4 C s 184 6.223222 7 C s
43 -4.495463 2 N s 127 4.225089 5 C px
Vector 152 Occ=0.000000D+00 E= 9.714241D-01
MO Center= -7.7D-01, 1.9D-01, -8.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -2.101515 4 C px 218 2.023193 8 C px
44 1.949708 2 N px 104 1.944463 4 C pz
220 -1.911737 8 C pz 276 -1.854955 10 N px
46 -1.822119 2 N pz 278 1.760406 10 N pz
40 -1.297119 2 N px 42 1.206940 2 N pz
Vector 153 Occ=0.000000D+00 E= 9.942880D-01
MO Center= 5.0D-01, -2.4D-01, 5.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.916316 8 C pz 184 -1.677642 7 C s
187 -1.423851 7 C pz 372 1.196203 14 O s
218 1.141462 8 C px 104 1.089881 4 C pz
242 1.089530 9 C s 243 0.951583 9 C px
276 -0.914091 10 N px 43 -0.848613 2 N s
Vector 154 Occ=0.000000D+00 E= 9.948434D-01
MO Center= -1.7D-01, 4.2D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.729459 7 C s 372 -7.587012 14 O s
242 -6.237345 9 C s 43 5.452416 2 N s
97 -4.991579 4 C s 72 -4.760394 3 O s
248 -4.685508 9 C py 214 -4.491613 8 C px
213 4.433347 8 C s 130 4.401474 5 C s
Vector 155 Occ=0.000000D+00 E= 1.018900D+00
MO Center= 2.5D-01, 4.9D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.127270 6 C s 186 -13.114089 7 C py
97 11.314965 4 C s 242 -8.506432 9 C s
157 -6.754747 6 C py 214 -6.392828 8 C px
216 -6.315857 8 C pz 128 6.147903 5 C py
275 5.459579 10 N s 215 -4.893581 8 C py
Vector 156 Occ=0.000000D+00 E= 1.039205D+00
MO Center= -3.5D-01, 2.7D-02, -3.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.574372 8 C s 271 -9.156466 10 N s
39 -8.655666 2 N s 97 8.090172 4 C s
130 6.536664 5 C s 155 -6.556018 6 C s
216 6.551301 8 C pz 186 6.098318 7 C py
188 -6.114833 7 C s 214 6.123405 8 C px
Vector 157 Occ=0.000000D+00 E= 1.064209D+00
MO Center= -1.7D-01, 4.8D-01, -2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.377383 8 C s 97 -6.360618 4 C s
43 -6.308464 2 N s 372 -5.329768 14 O s
39 4.974162 2 N s 187 4.795157 7 C pz
185 4.453436 7 C px 188 4.421118 7 C s
155 4.095514 6 C s 242 -3.893404 9 C s
Vector 158 Occ=0.000000D+00 E= 1.069385D+00
MO Center= 9.9D-01, -9.9D-01, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.130761 10 N s 130 8.522411 5 C s
213 -8.236442 8 C s 322 -8.058987 12 H s
188 -7.916676 7 C s 271 6.820600 10 N s
304 6.819377 11 O s 190 -6.178375 7 C py
162 5.666617 6 C pz 131 5.461872 5 C px
Vector 159 Occ=0.000000D+00 E= 1.099006D+00
MO Center= 1.1D-01, -3.7D-01, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -1.228577 9 C px 98 1.123625 4 C px
245 1.125425 9 C pz 100 -0.994455 4 C pz
127 -0.532507 5 C px 170 0.534341 6 C dxy
173 -0.508130 6 C dyz 405 0.491688 16 H px
129 0.487895 5 C pz 407 -0.463071 16 H pz
Vector 160 Occ=0.000000D+00 E= 1.119392D+00
MO Center= 3.3D-01, 3.2D-01, 3.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.735040 6 C s 184 -8.318507 7 C s
242 -7.355381 9 C s 213 6.954978 8 C s
187 6.111106 7 C pz 215 5.944104 8 C py
186 -5.409863 7 C py 185 5.265463 7 C px
271 5.042057 10 N s 216 -3.986627 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.135515D+00
MO Center= -5.0D-01, 4.4D-01, -5.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.924261 5 C px 129 -0.850638 5 C pz
214 0.646892 8 C px 216 -0.581281 8 C pz
112 -0.541938 4 C dxy 115 0.536459 4 C dyz
54 -0.479931 2 N dxy 57 0.442837 2 N dyz
156 -0.439078 6 C px 98 -0.431112 4 C px
Vector 162 Occ=0.000000D+00 E= 1.146340D+00
MO Center= -3.2D-01, 3.0D-01, -3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.544669 6 C s 126 -21.933753 5 C s
242 -15.782601 9 C s 184 -14.964875 7 C s
97 14.541348 4 C s 100 10.052994 4 C pz
213 10.077507 8 C s 244 -9.724848 9 C py
98 9.367535 4 C px 215 8.132125 8 C py
Vector 163 Occ=0.000000D+00 E= 1.157459D+00
MO Center= 4.7D-02, -1.6D-01, 6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.898365 4 C px 243 -0.847066 9 C px
100 -0.776138 4 C pz 245 0.717208 9 C pz
199 0.676635 7 C dxy 202 -0.667392 7 C dyz
127 -0.611898 5 C px 405 0.613638 16 H px
407 -0.582306 16 H pz 140 0.564947 5 C dxx
Vector 164 Occ=0.000000D+00 E= 1.162993D+00
MO Center= 1.9D-01, 3.6D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.852142 9 C s 155 -12.085928 6 C s
271 -10.721058 10 N s 215 -9.770132 8 C py
184 9.052649 7 C s 275 -8.983948 10 N s
322 -6.215154 12 H s 126 6.098866 5 C s
159 6.114325 6 C s 216 5.945277 8 C pz
Vector 165 Occ=0.000000D+00 E= 1.178128D+00
MO Center= -1.2D+00, 4.9D-01, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.789830 1 O px 13 -0.745602 1 O pz
69 -0.742449 3 O px 71 0.706847 3 O pz
15 -0.589249 1 O px 17 0.552219 1 O pz
199 0.536348 7 C dxy 202 -0.513644 7 C dyz
127 0.495179 5 C px 129 -0.472182 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.183039D+00
MO Center= 4.1D-01, -2.6D-02, 4.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 15.035559 10 N s 215 12.237249 8 C py
39 -10.916776 2 N s 184 -10.521444 7 C s
97 9.317098 4 C s 275 7.665099 10 N s
242 -7.194696 9 C s 126 5.131990 5 C s
100 -4.999362 4 C pz 244 -4.984415 9 C py
Vector 167 Occ=0.000000D+00 E= 1.185673D+00
MO Center= -3.3D-01, -3.2D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 0.618569 2 N dxy 257 0.612760 9 C dxy
261 0.598375 9 C dzz 57 -0.572915 2 N dyz
256 -0.552572 9 C dxx 340 -0.531952 13 O px
98 -0.511172 4 C px 342 0.495364 13 O pz
260 -0.481830 9 C dyz 189 0.466183 7 C px
Vector 168 Occ=0.000000D+00 E= 1.190217D+00
MO Center= -1.1D+00, 3.1D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.639272 5 C s 188 -10.665247 7 C s
159 -9.807351 6 C s 133 8.988590 5 C pz
131 8.738981 5 C px 43 -8.182684 2 N s
101 7.754290 4 C s 72 6.662242 3 O s
14 6.512718 1 O s 242 -6.135298 9 C s
Vector 169 Occ=0.000000D+00 E= 1.197079D+00
MO Center= -1.8D-01, -1.3D+00, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.346616 7 C s 130 6.984419 5 C s
133 6.192720 5 C pz 159 -6.086287 6 C s
131 5.731007 5 C px 39 -5.424119 2 N s
101 5.269516 4 C s 242 4.979389 9 C s
190 -3.972628 7 C py 162 3.898410 6 C pz
Vector 170 Occ=0.000000D+00 E= 1.197173D+00
MO Center= 1.2D-02, -1.1D+00, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.086562 7 C s 130 10.535423 5 C s
159 -9.162306 6 C s 133 9.047037 5 C pz
131 8.965107 5 C px 39 -8.278198 2 N s
101 7.946851 4 C s 242 7.642441 9 C s
162 6.277661 6 C pz 190 -5.984475 7 C py
Vector 171 Occ=0.000000D+00 E= 1.212005D+00
MO Center= 1.2D+00, -1.0D+00, 1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.945384 9 C s 275 11.704620 10 N s
213 11.127458 8 C s 159 -9.165921 6 C s
304 -6.818036 11 O s 343 -5.909924 13 O s
130 5.874323 5 C s 101 5.300275 4 C s
39 5.259988 2 N s 219 5.275385 8 C py
Vector 172 Occ=0.000000D+00 E= 1.214246D+00
MO Center= -1.7D+00, 6.9D-01, -1.9D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.721815 2 N px 46 -1.624861 2 N pz
11 1.086638 1 O px 15 -1.064997 1 O px
13 -1.023069 1 O pz 17 1.001996 1 O pz
73 -0.883564 3 O px 69 0.872079 3 O px
75 0.830121 3 O pz 71 -0.818419 3 O pz
Vector 173 Occ=0.000000D+00 E= 1.232988D+00
MO Center= -3.9D-01, -3.4D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.022130 5 C s 155 -8.936301 6 C s
99 -7.038165 4 C py 343 5.607629 13 O s
97 -5.402205 4 C s 184 5.311470 7 C s
188 -5.320019 7 C s 213 -5.322270 8 C s
130 5.269832 5 C s 275 -5.067015 10 N s
Vector 174 Occ=0.000000D+00 E= 1.248097D+00
MO Center= 1.6D+00, -1.5D+00, 1.8D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.773770 10 N px 301 1.485762 11 O px
303 -1.228444 11 O pz 278 -1.128254 10 N pz
307 1.056085 11 O pz 305 -1.050707 11 O px
274 0.920454 10 N pz 218 -0.801253 8 C px
242 0.724886 9 C s 272 -0.713295 10 N px
Vector 175 Occ=0.000000D+00 E= 1.248892D+00
MO Center= 6.8D-02, -7.6D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.816462 9 C s 213 -10.866972 8 C s
343 10.049124 13 O s 97 -9.677909 4 C s
304 -9.623904 11 O s 126 6.426332 5 C s
184 6.077884 7 C s 277 5.703032 10 N py
244 5.331652 9 C py 276 5.244178 10 N px
Vector 176 Occ=0.000000D+00 E= 1.262121D+00
MO Center= 1.7D+00, 6.0D-01, 1.7D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.208566 7 C px 191 -2.074744 7 C pz
218 -1.753305 8 C px 369 1.671260 14 O px
220 1.640933 8 C pz 371 -1.537701 14 O pz
373 -1.369140 14 O px 375 1.291885 14 O pz
102 -1.252293 4 C px 104 1.131929 4 C pz
Vector 177 Occ=0.000000D+00 E= 1.262996D+00
MO Center= -5.1D-01, 7.3D-01, -6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -18.009456 9 C s 155 16.903146 6 C s
213 12.667421 8 C s 184 -11.609269 7 C s
126 -11.232870 5 C s 130 10.904968 5 C s
72 -10.444476 3 O s 97 9.918542 4 C s
159 -8.656100 6 C s 188 -7.563065 7 C s
Vector 178 Occ=0.000000D+00 E= 1.272551D+00
MO Center= -9.5D-01, 3.8D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.717392 1 O s 213 -12.163389 8 C s
97 11.974574 4 C s 43 -9.580941 2 N s
45 -7.676552 2 N py 186 -7.084500 7 C py
271 6.614819 10 N s 242 -6.272718 9 C s
304 -5.984282 11 O s 39 -5.788829 2 N s
Vector 179 Occ=0.000000D+00 E= 1.279768D+00
MO Center= 5.7D-01, -3.6D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -9.902639 13 O s 43 9.530819 2 N s
304 9.508670 11 O s 215 -8.142550 8 C py
213 -7.623963 8 C s 242 7.579437 9 C s
72 -6.423544 3 O s 186 -6.147353 7 C py
273 -5.747716 10 N py 126 -5.603931 5 C s
Vector 180 Occ=0.000000D+00 E= 1.280383D+00
MO Center= -6.9D-01, 6.4D-01, -7.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.597903 4 C px 104 -1.194239 4 C pz
100 1.160313 4 C pz 44 -1.080726 2 N px
247 -1.018207 9 C px 40 0.963635 2 N px
249 0.941677 9 C pz 141 -0.926195 5 C dxy
98 -0.890643 4 C px 131 -0.886234 5 C px
Vector 181 Occ=0.000000D+00 E= 1.302051D+00
MO Center= -2.1D-01, 4.6D-01, -2.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.353803 9 C s 155 -11.619727 6 C s
99 9.451385 4 C py 72 -7.519851 3 O s
126 -7.256903 5 C s 14 6.651490 1 O s
45 -6.304151 2 N py 244 5.883915 9 C py
97 -5.462396 4 C s 186 5.460377 7 C py
Vector 182 Occ=0.000000D+00 E= 1.307216D+00
MO Center= 8.7D-01, -6.2D-01, 9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.359212 9 C s 130 10.757134 5 C s
159 -8.464209 6 C s 188 -7.990479 7 C s
14 7.916168 1 O s 275 7.561260 10 N s
343 -7.597225 13 O s 101 7.393784 4 C s
300 6.816964 11 O s 133 6.702140 5 C pz
Vector 183 Occ=0.000000D+00 E= 1.324477D+00
MO Center= 2.5D-01, -3.2D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.026927 10 N s 184 -8.927569 7 C s
215 8.656734 8 C py 275 8.626740 10 N s
343 -8.029112 13 O s 213 -7.538384 8 C s
99 -6.933688 4 C py 97 6.210657 4 C s
159 -6.134999 6 C s 68 5.063161 3 O s
Vector 184 Occ=0.000000D+00 E= 1.335671D+00
MO Center= -1.6D-01, 6.0D-01, -2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.751382 9 C s 130 14.184012 5 C s
304 11.496280 11 O s 43 -11.340259 2 N s
343 -11.254222 13 O s 190 -10.421020 7 C py
97 -10.298589 4 C s 188 -9.692284 7 C s
101 9.259793 4 C s 159 -9.162003 6 C s
Vector 185 Occ=0.000000D+00 E= 1.340678D+00
MO Center= 1.9D-01, -1.5D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.422811 8 C px 220 -1.309354 8 C pz
247 -1.163835 9 C px 189 -1.155695 7 C px
214 -1.149129 8 C px 216 1.123742 8 C pz
102 1.103170 4 C px 191 1.070027 7 C pz
249 1.043710 9 C pz 104 -0.999028 4 C pz
Vector 186 Occ=0.000000D+00 E= 1.346195D+00
MO Center= 2.1D-01, -2.0D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.738033 9 C s 184 12.866402 7 C s
213 -11.131670 8 C s 14 10.464397 1 O s
275 -10.178540 10 N s 99 8.994854 4 C py
45 -8.115965 2 N py 72 -7.444251 3 O s
244 7.124619 9 C py 343 6.998199 13 O s
Vector 187 Occ=0.000000D+00 E= 1.357277D+00
MO Center= -9.9D-02, -6.2D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.680047 2 N s 242 -13.040229 9 C s
72 -10.140124 3 O s 368 -9.209041 14 O s
275 8.667161 10 N s 130 -7.216412 5 C s
304 -7.072134 11 O s 188 6.463360 7 C s
190 6.484249 7 C py 216 -6.099578 8 C pz
Vector 188 Occ=0.000000D+00 E= 1.377002D+00
MO Center= -1.2D-01, -3.3D-01, -9.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.925627 3 O s 215 7.744587 8 C py
126 7.583213 5 C s 271 7.190058 10 N s
343 -6.902697 13 O s 155 -6.299022 6 C s
159 -6.271752 6 C s 245 6.214431 9 C pz
275 6.118337 10 N s 43 -5.925284 2 N s
Vector 189 Occ=0.000000D+00 E= 1.389230D+00
MO Center= 2.4D-01, 8.2D-01, 1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.079066 6 C dxx 174 -1.066816 6 C dzz
127 0.828440 5 C px 257 -0.786704 9 C dxy
216 0.767435 8 C pz 129 -0.752360 5 C pz
261 -0.748793 9 C dzz 156 -0.724771 6 C px
158 0.692583 6 C pz 256 0.688655 9 C dxx
Vector 190 Occ=0.000000D+00 E= 1.395418D+00
MO Center= 2.0D-01, -4.5D-01, 2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.834504 10 N s 242 9.584235 9 C s
213 -9.340224 8 C s 155 -8.685610 6 C s
343 -8.628732 13 O s 184 -6.781116 7 C s
219 6.707433 8 C py 339 6.666072 13 O s
368 6.315993 14 O s 216 6.056685 8 C pz
Vector 191 Occ=0.000000D+00 E= 1.398102D+00
MO Center= -1.2D-01, 3.5D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.609649 2 N s 155 7.746706 6 C s
72 -7.206489 3 O s 68 6.955526 3 O s
368 -6.524014 14 O s 275 5.410734 10 N s
339 4.881568 13 O s 216 -4.605217 8 C pz
187 4.512127 7 C pz 99 -4.357234 4 C py
Vector 192 Occ=0.000000D+00 E= 1.413668D+00
MO Center= -4.1D-01, 3.4D-01, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.135386 1 O s 184 -12.220520 7 C s
45 -11.095329 2 N py 72 -7.873109 3 O s
188 7.309593 7 C s 97 6.011991 4 C s
159 5.558287 6 C s 43 -5.401053 2 N s
130 -5.383891 5 C s 248 -5.069668 9 C py
Vector 193 Occ=0.000000D+00 E= 1.424513D+00
MO Center= 1.9D-01, 8.0D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.474765 6 C dxy 173 -1.415489 6 C dyz
156 -1.180901 6 C px 158 1.100698 6 C pz
185 1.043603 7 C px 187 -0.993012 7 C pz
141 -0.841000 5 C dxy 144 0.701409 5 C dyz
260 0.669473 9 C dyz 127 0.659004 5 C px
Vector 194 Occ=0.000000D+00 E= 1.438580D+00
MO Center= -8.3D-01, -1.0D-01, -8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.981832 3 O s 43 -10.791196 2 N s
68 -9.650230 3 O s 126 -9.287110 5 C s
242 7.767660 9 C s 275 7.658982 10 N s
155 7.294682 6 C s 45 6.371298 2 N py
159 -6.083685 6 C s 99 5.787038 4 C py
Vector 195 Occ=0.000000D+00 E= 1.439055D+00
MO Center= 4.4D-02, -6.2D-03, 4.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.985081 2 N s 304 10.931140 11 O s
275 -8.815912 10 N s 184 7.157809 7 C s
213 7.080511 8 C s 188 6.702710 7 C s
159 6.418162 6 C s 368 6.418542 14 O s
97 -6.361997 4 C s 300 -6.156925 11 O s
Vector 196 Occ=0.000000D+00 E= 1.452872D+00
MO Center= -5.2D-01, 1.6D-02, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.879258 13 O s 242 11.404690 9 C s
14 -11.325128 1 O s 43 9.939069 2 N s
10 9.613039 1 O s 275 -8.250554 10 N s
304 -8.247651 11 O s 130 -7.432760 5 C s
339 -6.824066 13 O s 159 6.761404 6 C s
Vector 197 Occ=0.000000D+00 E= 1.457562D+00
MO Center= 1.2D-01, 7.0D-02, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.193005 4 C dxy 199 1.068810 7 C dxy
231 -1.065123 8 C dyz 115 -1.050615 4 C dyz
202 -1.043128 7 C dyz 228 1.011210 8 C dxy
145 -0.710890 5 C dzz 227 0.642291 8 C dxx
140 0.622576 5 C dxx 213 -0.549238 8 C s
Vector 198 Occ=0.000000D+00 E= 1.459455D+00
MO Center= -4.0D-01, -2.1D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.863469 11 O s 130 11.419332 5 C s
155 -10.770454 6 C s 188 -10.073129 7 C s
213 9.646130 8 C s 190 -8.636198 7 C py
45 8.244640 2 N py 14 -8.054859 1 O s
101 7.620879 4 C s 275 -7.539404 10 N s
Vector 199 Occ=0.000000D+00 E= 1.470834D+00
MO Center= -7.1D-02, 6.3D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.045940 8 C s 275 -10.655859 10 N s
99 9.503059 4 C py 304 8.502276 11 O s
368 -6.468075 14 O s 242 5.787930 9 C s
97 -5.675837 4 C s 245 -5.683845 9 C pz
244 5.623750 9 C py 243 -4.832539 9 C px
Vector 200 Occ=0.000000D+00 E= 1.512388D+00
MO Center= 1.8D-01, -1.0D-02, 2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.380241 8 C s 184 -12.522215 7 C s
97 -11.345533 4 C s 304 -9.662492 11 O s
126 9.181556 5 C s 343 8.828519 13 O s
300 8.588737 11 O s 278 7.219757 10 N pz
242 6.992550 9 C s 276 7.004296 10 N px
Vector 201 Occ=0.000000D+00 E= 1.514944D+00
MO Center= -2.5D-02, -4.1D-01, 1.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.084886 8 C dxy 141 -0.932373 5 C dxy
231 -0.915822 8 C dyz 144 0.837740 5 C dyz
111 -0.711631 4 C dxx 232 0.649378 8 C dzz
286 0.620263 10 N dxy 116 0.604530 4 C dzz
272 0.593877 10 N px 289 -0.550298 10 N dyz
Vector 202 Occ=0.000000D+00 E= 1.533924D+00
MO Center= 3.6D-02, 8.5D-01, -4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.013957 4 C s 242 -9.322353 9 C s
99 -7.952120 4 C py 244 -5.968815 9 C py
130 4.708688 5 C s 41 4.405875 2 N py
248 -3.826021 9 C py 93 -3.762628 4 C s
43 -3.640349 2 N s 68 3.539827 3 O s
Vector 203 Occ=0.000000D+00 E= 1.541191D+00
MO Center= -1.5D-02, 1.3D+00, -1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.785080 5 C s 99 -13.872698 4 C py
97 -12.745573 4 C s 128 -9.421558 5 C py
184 -8.170706 7 C s 242 -7.198063 9 C s
127 -5.646119 5 C px 213 5.507040 8 C s
244 -5.191098 9 C py 129 -5.105701 5 C pz
Vector 204 Occ=0.000000D+00 E= 1.556324D+00
MO Center= 3.5D-02, 1.1D+00, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 25.433248 9 C s 184 -16.753323 7 C s
97 -15.426073 4 C s 155 11.790717 6 C s
213 -10.393184 8 C s 216 8.430171 8 C pz
214 8.118403 8 C px 244 6.478102 9 C py
99 5.687108 4 C py 43 5.172243 2 N s
Vector 205 Occ=0.000000D+00 E= 1.574485D+00
MO Center= 4.6D-01, 6.0D-02, 4.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.716360 9 C s 213 -13.928347 8 C s
216 13.880971 8 C pz 214 13.164561 8 C px
97 10.829905 4 C s 186 9.506273 7 C py
126 -8.582171 5 C s 339 -8.544059 13 O s
273 -8.397155 10 N py 368 8.279383 14 O s
Vector 206 Occ=0.000000D+00 E= 1.620625D+00
MO Center= -6.5D-01, -1.9D-01, -6.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.435666 9 C dxy 260 -1.409196 9 C dyz
116 0.895455 4 C dzz 111 -0.879430 4 C dxx
141 -0.864655 5 C dxy 228 -0.848728 8 C dxy
231 0.737843 8 C dyz 144 0.707483 5 C dyz
98 -0.701603 4 C px 100 0.690871 4 C pz
Vector 207 Occ=0.000000D+00 E= 1.623426D+00
MO Center= 2.9D-01, 5.9D-01, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.551033 4 C s 242 -18.988043 9 C s
155 14.391699 6 C s 213 13.890126 8 C s
126 -11.980628 5 C s 184 -6.812756 7 C s
244 -5.149745 9 C py 128 5.088836 5 C py
216 -4.918708 8 C pz 339 4.772251 13 O s
Vector 208 Occ=0.000000D+00 E= 1.629218D+00
MO Center= 5.3D-02, 5.8D-01, 6.2D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.611231 8 C s 242 -20.863456 9 C s
97 15.303790 4 C s 215 8.933831 8 C py
275 -8.942479 10 N s 186 7.644770 7 C py
184 -7.564364 7 C s 244 -6.406345 9 C py
99 -5.529463 4 C py 185 4.625411 7 C px
Vector 209 Occ=0.000000D+00 E= 1.636728D+00
MO Center= -1.9D+00, 6.9D-01, -2.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.646766 1 O dyz 83 0.627575 3 O dxy
25 0.596464 1 O dxy 86 -0.539173 3 O dyz
24 0.505674 1 O dxx 29 -0.447794 1 O dzz
87 0.309978 3 O dzz 141 0.311372 5 C dxy
144 -0.299226 5 C dyz 82 -0.256028 3 O dxx
Vector 210 Occ=0.000000D+00 E= 1.648051D+00
MO Center= 7.9D-01, 2.9D-01, 8.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.165041 7 C s 99 12.046220 4 C py
155 -12.001295 6 C s 213 -10.572608 8 C s
215 -9.901476 8 C py 186 -8.254825 7 C py
97 -7.953570 4 C s 244 7.875750 9 C py
245 -7.824848 9 C pz 214 -7.440482 8 C px
Vector 211 Occ=0.000000D+00 E= 1.663960D+00
MO Center= 5.6D-01, -4.1D-01, 6.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.569204 4 C dxy 115 -1.461217 4 C dyz
140 0.932536 5 C dxx 257 0.854493 9 C dxy
145 -0.839331 5 C dzz 261 0.732916 9 C dzz
260 -0.695946 9 C dyz 174 -0.630835 6 C dzz
144 -0.626289 5 C dyz 256 -0.614813 9 C dxx
Vector 212 Occ=0.000000D+00 E= 1.665802D+00
MO Center= 2.4D-01, 5.7D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -23.202430 6 C s 126 21.560312 5 C s
242 18.544118 9 C s 184 17.440385 7 C s
97 -12.133366 4 C s 213 -11.056712 8 C s
39 -6.216594 2 N s 157 5.427140 6 C py
372 -5.331436 14 O s 186 5.271197 7 C py
Vector 213 Occ=0.000000D+00 E= 1.698461D+00
MO Center= -2.1D-01, 5.7D-02, -2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.831755 5 C s 155 -11.081188 6 C s
216 7.701717 8 C pz 214 7.214331 8 C px
245 6.763162 9 C pz 243 6.383434 9 C px
99 -6.027739 4 C py 273 -5.942938 10 N py
39 -5.440543 2 N s 322 -4.585575 12 H s
Vector 214 Occ=0.000000D+00 E= 1.718774D+00
MO Center= -4.2D-01, -5.1D-02, -4.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.932773 10 N s 39 -7.093553 2 N s
216 -6.121766 8 C pz 155 5.986476 6 C s
368 -5.769588 14 O s 214 -5.523727 8 C px
186 -4.584410 7 C py 242 -4.024559 9 C s
126 -3.894708 5 C s 187 3.883383 7 C pz
Vector 215 Occ=0.000000D+00 E= 1.732196D+00
MO Center= -6.3D-01, 8.1D-02, -6.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.140816 7 C s 271 -6.296279 10 N s
215 -6.257897 8 C py 244 4.022328 9 C py
248 2.957936 9 C py 213 -2.915634 8 C s
128 2.844357 5 C py 99 2.815047 4 C py
304 2.784908 11 O s 400 2.655358 16 H s
Vector 216 Occ=0.000000D+00 E= 1.752532D+00
MO Center= 4.2D-01, -7.9D-01, 5.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.035983 7 C dxy 232 1.008301 8 C dzz
202 0.979290 7 C dyz 227 -0.973067 8 C dxx
112 0.946735 4 C dxy 115 -0.898372 4 C dyz
144 -0.767373 5 C dyz 256 -0.743033 9 C dxx
170 -0.732171 6 C dxy 261 0.729521 9 C dzz
Vector 217 Occ=0.000000D+00 E= 1.767000D+00
MO Center= 2.8D-01, 5.4D-01, 2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.555566 8 C s 215 -6.475447 8 C py
186 -5.834653 7 C py 188 5.670397 7 C s
99 5.519066 4 C py 128 5.041816 5 C py
245 -4.930357 9 C pz 130 -4.902579 5 C s
242 -4.783792 9 C s 214 -4.600941 8 C px
Vector 218 Occ=0.000000D+00 E= 1.790511D+00
MO Center= 6.5D-01, -4.3D-02, 7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.660849 9 C s 273 -6.453890 10 N py
339 -6.010014 13 O s 216 5.736329 8 C pz
214 5.242698 8 C px 39 4.947938 2 N s
213 -4.770481 8 C s 300 3.494821 11 O s
275 -3.080995 10 N s 130 2.553109 5 C s
Vector 219 Occ=0.000000D+00 E= 1.819483D+00
MO Center= -1.4D+00, 4.7D-01, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.167257 4 C dxx 116 -1.160000 4 C dzz
40 0.922158 2 N px 260 0.887658 9 C dyz
42 -0.873243 2 N pz 257 -0.836945 9 C dxy
141 0.818058 5 C dxy 144 -0.705171 5 C dyz
53 0.620694 2 N dxx 58 -0.617792 2 N dzz
Vector 220 Occ=0.000000D+00 E= 1.829667D+00
MO Center= 1.1D-01, 3.8D-01, 7.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.325702 2 N s 389 -3.502476 15 H s
213 -2.377615 8 C s 97 -2.298297 4 C s
271 2.251134 10 N s 390 -2.231797 15 H s
122 2.070710 5 C s 143 2.053338 5 C dyy
128 2.008748 5 C py 126 1.989583 5 C s
Vector 221 Occ=0.000000D+00 E= 1.879499D+00
MO Center= -1.1D+00, 3.5D-01, -1.2D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.116283 4 C s 39 5.876792 2 N s
42 4.971299 2 N pz 40 4.621603 2 N px
100 4.587580 4 C pz 98 4.443201 4 C px
271 4.201990 10 N s 213 -3.985969 8 C s
130 -3.040030 5 C s 43 2.932186 2 N s
Vector 222 Occ=0.000000D+00 E= 1.884714D+00
MO Center= 1.1D+00, -5.5D-01, 1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.333497 8 C dxy 231 -1.326288 8 C dyz
199 1.273223 7 C dxy 202 -1.265656 7 C dyz
112 -1.027046 4 C dxy 115 0.982834 4 C dyz
257 -0.837998 9 C dxy 272 0.829002 10 N px
315 -0.772557 11 O dxy 274 -0.724138 10 N pz
Vector 223 Occ=0.000000D+00 E= 1.896184D+00
MO Center= 4.7D-01, -1.1D-01, 5.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.957005 10 N s 184 7.908068 7 C s
215 -6.352778 8 C py 216 6.194502 8 C pz
273 -5.598654 10 N py 214 5.257249 8 C px
39 5.059064 2 N s 186 4.524050 7 C py
130 3.559109 5 C s 242 3.525383 9 C s
Vector 224 Occ=0.000000D+00 E= 1.965130D+00
MO Center= 5.2D-01, 1.1D-01, 5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.336216 10 N s 215 4.737305 8 C py
213 -4.545639 8 C s 100 -4.120432 4 C pz
186 -4.040059 7 C py 273 3.668591 10 N py
242 3.621093 9 C s 98 -3.569110 4 C px
99 3.378790 4 C py 216 -3.326147 8 C pz
Vector 225 Occ=0.000000D+00 E= 1.969778D+00
MO Center= 5.1D-01, -3.9D-01, 5.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 7.892500 7 C py 215 6.170605 8 C py
99 -5.621338 4 C py 214 5.591992 8 C px
216 5.353672 8 C pz 97 -4.713186 4 C s
128 -4.042572 5 C py 242 3.906235 9 C s
271 -3.482947 10 N s 158 -3.308229 6 C pz
Vector 226 Occ=0.000000D+00 E= 1.999692D+00
MO Center= -1.3D+00, 4.4D-01, -1.5D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.091804 2 N s 99 6.110953 4 C py
41 -5.377531 2 N py 126 -4.725640 5 C s
271 4.536084 10 N s 68 -4.257718 3 O s
273 3.370808 10 N py 242 3.292948 9 C s
213 -3.095298 8 C s 43 -2.941125 2 N s
Vector 227 Occ=0.000000D+00 E= 2.018916D+00
MO Center= -1.2D+00, -4.2D-04, -1.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.662544 9 C s 39 -13.721380 2 N s
99 6.946063 4 C py 41 -5.578708 2 N py
216 5.496150 8 C pz 213 -5.376444 8 C s
214 5.346508 8 C px 43 4.566010 2 N s
10 4.517837 1 O s 100 -4.457387 4 C pz
Vector 228 Occ=0.000000D+00 E= 2.051011D+00
MO Center= -1.4D-02, -2.7D-01, 1.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.659804 9 C s 213 -9.307794 8 C s
271 8.423233 10 N s 97 -6.050184 4 C s
99 5.520957 4 C py 216 5.479343 8 C pz
214 5.199532 8 C px 244 4.315974 9 C py
258 3.855607 9 C dxz 100 -3.329368 4 C pz
Vector 229 Occ=0.000000D+00 E= 2.061073D+00
MO Center= 1.9D-01, -1.7D-01, 2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.080342 2 N s 271 -12.284140 10 N s
215 -8.083751 8 C py 242 6.885138 9 C s
273 -6.176421 10 N py 99 5.423820 4 C py
98 4.522983 4 C px 97 -4.425726 4 C s
100 4.289076 4 C pz 126 -4.119836 5 C s
Vector 230 Occ=0.000000D+00 E= 2.073349D+00
MO Center= 1.4D+00, -7.2D-02, 1.5D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -0.951403 7 C dzz 199 -0.942893 7 C dxy
198 0.868913 7 C dxx 382 0.853992 14 O dxx
369 -0.847130 14 O px 387 -0.819978 14 O dzz
371 0.785430 14 O pz 202 0.704086 7 C dyz
272 0.643279 10 N px 170 -0.623131 6 C dxy
Vector 231 Occ=0.000000D+00 E= 2.105637D+00
MO Center= -1.7D-01, 1.5D-01, -2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.518335 2 N s 213 5.269351 8 C s
322 4.510124 12 H s 372 -3.818681 14 O s
259 3.754054 9 C dyy 186 3.457967 7 C py
114 -3.420665 4 C dyy 93 -3.367692 4 C s
97 -3.208799 4 C s 238 2.917679 9 C s
Vector 232 Occ=0.000000D+00 E= 2.120116D+00
MO Center= 3.6D-02, -3.8D-01, 7.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.726706 10 N s 242 -9.996508 9 C s
215 7.747978 8 C py 39 -7.455848 2 N s
216 -6.261070 8 C pz 273 5.652107 10 N py
99 -5.191305 4 C py 214 -5.191511 8 C px
244 -4.740992 9 C py 97 4.253121 4 C s
Vector 233 Occ=0.000000D+00 E= 2.170153D+00
MO Center= -5.8D-01, 9.5D-01, -7.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.036777 9 C s 39 -4.609322 2 N s
155 -3.947211 6 C s 99 3.519593 4 C py
130 -2.513153 5 C s 142 -2.513739 5 C dxz
114 2.481916 4 C dyy 186 2.141002 7 C py
97 -1.987765 4 C s 129 1.941791 5 C pz
Vector 234 Occ=0.000000D+00 E= 2.205338D+00
MO Center= -1.6D+00, 3.8D-01, -1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.027384 3 O dxy 25 0.989657 1 O dxy
86 0.984824 3 O dyz 28 -0.920552 1 O dyz
53 -0.884386 2 N dxx 58 0.887551 2 N dzz
44 -0.618159 2 N px 102 0.612284 4 C px
40 0.605116 2 N px 46 0.585367 2 N pz
Vector 235 Occ=0.000000D+00 E= 2.214354D+00
MO Center= 7.8D-01, -6.1D-01, 8.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.239602 8 C dxy 231 -1.081285 8 C dyz
286 0.996545 10 N dxy 198 0.904143 7 C dxx
203 -0.887474 7 C dzz 289 -0.839137 10 N dyz
290 0.637964 10 N dzz 260 0.613172 9 C dyz
257 -0.599529 9 C dxy 387 -0.592595 14 O dzz
Vector 236 Occ=0.000000D+00 E= 2.227740D+00
MO Center= 7.3D-01, -4.2D-01, 8.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.148060 10 N s 184 -5.667867 7 C s
242 4.757731 9 C s 215 4.353697 8 C py
201 4.004879 7 C dyy 322 -3.555745 12 H s
399 3.497720 16 H s 267 -3.079963 10 N s
130 2.985990 5 C s 144 2.900864 5 C dyz
Vector 237 Occ=0.000000D+00 E= 2.266714D+00
MO Center= 1.6D+00, -9.8D-01, 1.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.007215 14 O dxy 386 -0.933500 14 O dyz
327 0.805143 12 H px 329 -0.756271 12 H pz
285 -0.738128 10 N dxx 354 -0.736114 13 O dxy
357 0.695651 13 O dyz 290 0.683451 10 N dzz
314 -0.651715 11 O dxx 318 0.653325 11 O dyz
Vector 238 Occ=0.000000D+00 E= 2.304718D+00
MO Center= 8.4D-01, -4.2D-01, 9.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 6.492014 16 H s 271 6.215341 10 N s
322 5.878611 12 H s 259 -5.591616 9 C dyy
372 -5.198395 14 O s 238 -4.865327 9 C s
230 3.489370 8 C dyy 257 -3.397314 9 C dxy
304 -3.194785 11 O s 300 -3.040120 11 O s
Vector 239 Occ=0.000000D+00 E= 2.328291D+00
MO Center= 6.1D-02, 3.9D-01, 2.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.911390 4 C dxz 399 5.887701 16 H s
97 -5.716480 4 C s 271 -5.526883 10 N s
43 5.430162 2 N s 242 5.007773 9 C s
389 4.864909 15 H s 257 -4.520515 9 C dxy
116 4.161267 4 C dzz 260 -4.172056 9 C dyz
Vector 240 Occ=0.000000D+00 E= 2.353115D+00
MO Center= -5.3D-01, -3.6D-01, -5.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.396613 2 N dxy 57 -1.326524 2 N dyz
286 0.928517 10 N dxy 289 -0.930251 10 N dyz
354 0.748519 13 O dxy 357 -0.737192 13 O dyz
86 -0.686312 3 O dyz 25 0.676995 1 O dxy
83 0.649499 3 O dxy 28 -0.562115 1 O dyz
Vector 241 Occ=0.000000D+00 E= 2.378728D+00
MO Center= -3.3D-01, 1.7D-01, -3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.561491 10 N s 39 -5.748153 2 N s
242 -3.934707 9 C s 399 -3.522384 16 H s
273 3.374412 10 N py 231 3.165204 8 C dyz
215 3.050977 8 C py 300 -2.799956 11 O s
228 2.785317 8 C dxy 99 -2.703469 4 C py
Vector 242 Occ=0.000000D+00 E= 2.391240D+00
MO Center= -1.0D-01, -3.2D-01, -7.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.298844 2 N dxy 57 -1.221365 2 N dyz
112 -0.934616 4 C dxy 115 0.889283 4 C dyz
289 0.849953 10 N dyz 286 -0.805763 10 N dxy
199 0.780995 7 C dxy 202 -0.757431 7 C dyz
354 -0.759823 13 O dxy 357 0.739211 13 O dyz
Vector 243 Occ=0.000000D+00 E= 2.490077D+00
MO Center= 5.5D-01, 2.5D-01, 5.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 9.831340 14 O s 271 -8.421429 10 N s
242 6.820507 9 C s 39 -6.018863 2 N s
186 5.876076 7 C py 216 5.763238 8 C pz
214 5.571472 8 C px 184 -5.132646 7 C s
322 -4.449581 12 H s 300 3.764288 11 O s
Vector 244 Occ=0.000000D+00 E= 2.516837D+00
MO Center= 1.0D+00, -4.9D-01, 1.1D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.493563 8 C py 321 -4.048745 12 H s
328 -4.011766 12 H py 370 -3.747662 14 O py
184 -3.457672 7 C s 188 3.320188 7 C s
130 -3.242087 5 C s 274 -3.223618 10 N pz
372 -3.206639 14 O s 230 -3.138020 8 C dyy
Vector 245 Occ=0.000000D+00 E= 2.587311D+00
MO Center= 1.2D+00, -1.1D+00, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.791450 11 O s 275 4.161970 10 N s
304 -3.717535 11 O s 97 -3.073136 4 C s
303 -3.061424 11 O pz 274 -2.927353 10 N pz
301 -2.825452 11 O px 272 -2.803276 10 N px
287 -2.713738 10 N dxz 242 2.615412 9 C s
Vector 246 Occ=0.000000D+00 E= 2.629956D+00
MO Center= -1.8D+00, 5.2D-01, -2.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.820311 2 N s 10 -6.741253 1 O s
68 -6.435250 3 O s 43 -5.058199 2 N s
12 3.381534 1 O py 70 -3.154135 3 O py
300 2.683960 11 O s 42 -2.125014 2 N pz
242 2.024944 9 C s 40 -1.982151 2 N px
Vector 247 Occ=0.000000D+00 E= 2.644029D+00
MO Center= 3.4D-01, 3.7D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 12.182459 14 O s 187 -5.114680 7 C pz
155 -4.628050 6 C s 185 -4.601015 7 C px
201 -4.374021 7 C dyy 180 -4.034070 7 C s
10 3.917760 1 O s 399 -3.697645 16 H s
372 3.634091 14 O s 151 3.283299 6 C s
Vector 248 Occ=0.000000D+00 E= 2.669227D+00
MO Center= -2.4D-01, -1.3D+00, -1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.298711 13 O s 68 -6.323578 3 O s
273 5.700526 10 N py 41 -5.616625 2 N py
99 5.263494 4 C py 271 -4.282174 10 N s
216 -4.058457 8 C pz 214 -4.009160 8 C px
341 3.978396 13 O py 10 3.930987 1 O s
Vector 249 Occ=0.000000D+00 E= 2.672466D+00
MO Center= 5.7D-01, -1.2D+00, 7.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.059818 10 N s 322 4.401796 12 H s
339 4.097691 13 O s 304 -3.853108 11 O s
288 -3.419776 10 N dyy 368 3.371079 14 O s
231 -3.046133 8 C dyz 372 -2.914993 14 O s
228 -2.847890 8 C dxy 130 -2.387674 5 C s
Vector 250 Occ=0.000000D+00 E= 2.695347D+00
MO Center= -7.5D-01, -1.6D-01, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.504205 9 C s 41 -6.442593 2 N py
368 -6.153324 14 O s 10 5.706502 1 O s
339 -5.725529 13 O s 68 -5.620554 3 O s
99 4.729138 4 C py 271 3.940936 10 N s
14 3.183206 1 O s 45 -3.085136 2 N py
Vector 251 Occ=0.000000D+00 E= 2.734875D+00
MO Center= 1.4D-01, 5.9D-01, 9.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.473858 9 C px 181 0.467182 7 C px
210 0.464828 8 C px 183 -0.456260 7 C pz
94 0.443432 4 C px 212 -0.420149 8 C pz
241 -0.415325 9 C pz 96 -0.410805 4 C pz
235 -0.408106 9 C px 177 -0.401224 7 C px
Vector 252 Occ=0.000000D+00 E= 2.746759D+00
MO Center= -6.9D-02, 3.8D-01, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.247665 10 N s 322 5.245759 12 H s
115 -4.134422 4 C dyz 112 -3.895144 4 C dxy
304 -3.907933 11 O s 130 -3.845486 5 C s
188 3.769639 7 C s 372 -3.758872 14 O s
399 3.442455 16 H s 41 -3.296762 2 N py
Vector 253 Occ=0.000000D+00 E= 2.819545D+00
MO Center= 1.4D+00, -1.3D-01, 1.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -9.059123 14 O s 321 8.913064 12 H s
300 -6.795772 11 O s 271 5.947848 10 N s
186 -5.709946 7 C py 273 5.730714 10 N py
242 -5.649047 9 C s 216 -5.369854 8 C pz
214 -5.107977 8 C px 213 -5.061528 8 C s
Vector 254 Occ=0.000000D+00 E= 2.834868D+00
MO Center= -1.3D+00, 4.3D-01, -1.4D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -7.235457 14 O s 43 6.776004 2 N s
39 5.228740 2 N s 155 4.839242 6 C s
126 -3.775870 5 C s 321 3.780075 12 H s
14 -3.576998 1 O s 114 -3.568336 4 C dyy
186 -3.349416 7 C py 245 -3.200854 9 C pz
Vector 255 Occ=0.000000D+00 E= 2.888687D+00
MO Center= 2.2D-01, -1.4D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 6.002061 12 H s 238 5.157452 9 C s
372 -4.145069 14 O s 399 -3.845870 16 H s
229 -3.804983 8 C dxz 273 3.804839 10 N py
130 -3.782873 5 C s 188 3.571772 7 C s
259 3.434566 9 C dyy 275 3.330900 10 N s
Vector 256 Occ=0.000000D+00 E= 2.946019D+00
MO Center= 4.0D-02, 1.5D+00, -1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.022626 5 C px 125 -0.963392 5 C pz
119 -0.759781 5 C px 121 0.714608 5 C pz
112 -0.561247 4 C dxy 181 -0.558993 7 C px
115 0.530015 4 C dyz 183 0.522994 7 C pz
102 -0.444429 4 C px 104 0.422188 4 C pz
Vector 257 Occ=0.000000D+00 E= 2.951511D+00
MO Center= 1.4D+00, -1.4D+00, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.006367 14 O s 271 -4.449584 10 N s
328 -4.057984 12 H py 300 -4.033307 11 O s
242 3.567208 9 C s 304 3.523804 11 O s
159 3.093511 6 C s 275 -2.982322 10 N s
155 -2.948835 6 C s 97 -2.768460 4 C s
Vector 258 Occ=0.000000D+00 E= 2.952669D+00
MO Center= -2.9D-01, 1.8D-01, -3.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.001253 4 C px 96 -0.925395 4 C pz
210 -0.746974 8 C px 212 0.747228 8 C pz
368 -0.740308 14 O s 90 -0.711996 4 C px
92 0.661286 4 C pz 271 0.564921 10 N s
206 0.535403 8 C px 286 0.517013 10 N dxy
Vector 259 Occ=0.000000D+00 E= 2.990225D+00
MO Center= 4.6D-02, 3.1D-01, 2.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.936260 9 C px 241 -0.880720 9 C pz
235 -0.648502 9 C px 237 0.609572 9 C pz
181 -0.596766 7 C px 183 0.560892 7 C pz
152 0.519173 6 C px 154 -0.488456 6 C pz
94 -0.456990 4 C px 96 0.429465 4 C pz
Vector 260 Occ=0.000000D+00 E= 3.010130D+00
MO Center= 7.3D-01, 4.1D-01, 7.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -0.806408 8 C px 212 0.759106 8 C pz
181 0.749535 7 C px 183 -0.705526 7 C pz
152 0.647594 6 C px 199 -0.635121 7 C dxy
154 -0.608647 6 C pz 206 0.560656 8 C px
202 0.556586 7 C dyz 208 -0.527060 8 C pz
Vector 261 Occ=0.000000D+00 E= 3.092211D+00
MO Center= 7.5D-01, 3.4D-01, 7.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 5.808823 12 H s 275 -4.190799 10 N s
213 4.002935 8 C s 184 -3.929560 7 C s
14 -3.358003 1 O s 45 3.289261 2 N py
242 -3.185246 9 C s 72 2.872870 3 O s
321 -2.782514 12 H s 399 -2.777747 16 H s
Vector 262 Occ=0.000000D+00 E= 3.122245D+00
MO Center= -5.5D-02, 9.3D-01, -1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.340471 5 C s 389 4.189401 15 H s
122 -3.335425 5 C s 128 -3.339278 5 C py
343 3.250025 13 O s 271 2.985276 10 N s
399 -2.608210 16 H s 278 2.533240 10 N pz
244 -2.519790 9 C py 276 2.524465 10 N px
Vector 263 Occ=0.000000D+00 E= 3.153783D+00
MO Center= 8.7D-01, 3.7D-01, 8.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.590302 9 C s 275 -4.607156 10 N s
213 -4.128574 8 C s 72 -3.559207 3 O s
45 -2.875015 2 N py 244 2.727527 9 C py
322 2.717449 12 H s 215 -2.580812 8 C py
271 -2.354191 10 N s 339 -2.358700 13 O s
Vector 264 Occ=0.000000D+00 E= 3.187671D+00
MO Center= 1.0D-01, 7.0D-01, 4.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.659336 6 C px 257 -0.630604 9 C dxy
154 -0.620756 6 C pz 260 0.623403 9 C dyz
239 -0.579190 9 C px 181 -0.544854 7 C px
241 0.544307 9 C pz 123 -0.541352 5 C px
218 0.534158 8 C px 102 0.517438 4 C px
Vector 265 Occ=0.000000D+00 E= 3.224432D+00
MO Center= -4.4D-04, 6.6D-01, -6.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.605346 4 C dxy 109 -0.554859 4 C dyz
112 -0.499533 4 C dxy 251 -0.459387 9 C dxy
115 0.455541 4 C dyz 193 0.427208 7 C dxy
196 -0.408850 7 C dyz 255 -0.397576 9 C dzz
134 -0.386508 5 C dxx 139 0.370988 5 C dzz
Vector 266 Occ=0.000000D+00 E= 3.261425D+00
MO Center= -3.6D-01, 3.9D-01, -4.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.294372 9 C s 43 5.644317 2 N s
97 -5.641462 4 C s 213 -5.165894 8 C s
126 4.998253 5 C s 14 -3.433004 1 O s
72 -3.360428 3 O s 184 3.302539 7 C s
244 3.311215 9 C py 275 3.197847 10 N s
Vector 267 Occ=0.000000D+00 E= 3.270044D+00
MO Center= 2.5D-01, 6.7D-01, 2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.461730 6 C px 154 -0.433790 6 C pz
135 0.423249 5 C dxy 164 0.380379 6 C dxy
254 0.378609 9 C dyz 167 -0.376678 6 C dyz
138 -0.360550 5 C dyz 251 -0.349536 9 C dxy
197 -0.344709 7 C dzz 226 -0.326360 8 C dzz
Vector 268 Occ=0.000000D+00 E= 3.313454D+00
MO Center= 6.9D-01, -6.0D-01, 7.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.044082 10 N s 368 -7.016495 14 O s
213 6.474469 8 C s 242 -6.045288 9 C s
304 -5.862747 11 O s 159 -4.723008 6 C s
300 4.600351 11 O s 343 -4.127804 13 O s
184 -4.067907 7 C s 215 3.972724 8 C py
Vector 269 Occ=0.000000D+00 E= 3.368399D+00
MO Center= 5.9D-01, -1.5D+00, 7.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.264717 13 O s 304 -11.187234 11 O s
339 -9.429806 13 O s 300 7.330438 11 O s
43 6.408071 2 N s 277 6.164076 10 N py
276 5.679923 10 N px 278 5.453037 10 N pz
14 -4.272611 1 O s 190 3.971527 7 C py
Vector 270 Occ=0.000000D+00 E= 3.379616D+00
MO Center= -1.6D+00, -4.6D-01, -1.7D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.703047 3 O s 68 -11.563654 3 O s
43 -7.735210 2 N s 45 7.316466 2 N py
242 7.028395 9 C s 188 -5.641460 7 C s
14 -5.395098 1 O s 213 -5.193794 8 C s
159 -5.162357 6 C s 131 5.133031 5 C px
Vector 271 Occ=0.000000D+00 E= 3.388346D+00
MO Center= -1.1D+00, 1.2D+00, -1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.378841 1 O s 10 -10.570064 1 O s
43 -9.583249 2 N s 45 -6.764885 2 N py
304 -6.702970 11 O s 300 5.640309 11 O s
130 4.969971 5 C s 126 4.852175 5 C s
97 -4.423212 4 C s 104 -3.999130 4 C pz
Vector 272 Occ=0.000000D+00 E= 3.418575D+00
MO Center= 6.0D-03, -1.6D-01, 2.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.580552 13 O s 275 -8.580009 10 N s
339 -7.887593 13 O s 242 7.796867 9 C s
159 6.056942 6 C s 130 -5.305461 5 C s
219 -4.657648 8 C py 72 4.031016 3 O s
277 4.047238 10 N py 97 -3.591107 4 C s
Vector 273 Occ=0.000000D+00 E= 3.425108D+00
MO Center= -1.1D-01, 7.7D-01, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.752858 9 C dxy 254 -0.719393 9 C dyz
112 0.687804 4 C dxy 115 -0.636712 4 C dyz
145 -0.534425 5 C dzz 135 0.499090 5 C dxy
140 0.480981 5 C dxx 260 0.462164 9 C dyz
257 -0.442038 9 C dxy 106 -0.409587 4 C dxy
Vector 274 Occ=0.000000D+00 E= 3.448577D+00
MO Center= 1.7D-01, 2.9D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.850888 4 C s 304 -5.602327 11 O s
43 -5.153860 2 N s 368 4.960779 14 O s
184 -4.167350 7 C s 275 3.631995 10 N s
300 3.288344 11 O s 186 3.051676 7 C py
278 3.023336 10 N pz 389 -2.947078 15 H s
Vector 275 Occ=0.000000D+00 E= 3.461137D+00
MO Center= -4.1D-01, 4.0D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.886194 5 C s 43 -4.418520 2 N s
188 -4.242328 7 C s 133 4.036260 5 C pz
131 3.888689 5 C px 159 -3.464499 6 C s
101 3.414209 4 C s 14 3.177421 1 O s
190 -2.754902 7 C py 275 -2.637286 10 N s
Vector 276 Occ=0.000000D+00 E= 3.461417D+00
MO Center= 1.8D-01, 6.1D-01, 1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.058568 9 C s 97 -5.603136 4 C s
300 5.150852 11 O s 304 -5.016708 11 O s
72 -4.718535 3 O s 155 -4.613614 6 C s
126 4.432393 5 C s 275 4.417461 10 N s
100 -3.451662 4 C pz 39 -3.405630 2 N s
Vector 277 Occ=0.000000D+00 E= 3.484841D+00
MO Center= 3.3D-01, 9.0D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.693017 7 C dxy 196 -0.690974 7 C dyz
138 -0.563876 5 C dyz 135 0.533164 5 C dxy
199 -0.503977 7 C dxy 225 0.502999 8 C dyz
202 0.495670 7 C dyz 222 -0.486699 8 C dxy
98 -0.460728 4 C px 100 0.421291 4 C pz
Vector 278 Occ=0.000000D+00 E= 3.507077D+00
MO Center= 3.5D-01, 6.1D-01, 3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.670672 7 C dxy 164 0.596303 6 C dxy
193 -0.585612 7 C dxy 202 -0.542205 7 C dyz
214 0.524181 8 C px 250 0.526002 9 C dxx
255 -0.525224 9 C dzz 167 -0.511609 6 C dyz
216 -0.508139 8 C pz 196 0.475293 7 C dyz
Vector 279 Occ=0.000000D+00 E= 3.519292D+00
MO Center= 3.9D-01, 1.0D+00, 3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.808924 2 N s 368 2.703077 14 O s
155 -2.420283 6 C s 10 2.288853 1 O s
242 2.218117 9 C s 97 -2.097906 4 C s
14 -1.977602 1 O s 39 -1.957247 2 N s
122 1.670007 5 C s 68 1.573361 3 O s
Vector 280 Occ=0.000000D+00 E= 3.531608D+00
MO Center= 3.2D-01, 8.4D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.693821 5 C dxy 138 -0.650193 5 C dyz
192 -0.576058 7 C dxx 197 0.550181 7 C dzz
141 -0.539831 5 C dxy 144 0.515345 5 C dyz
222 0.498327 8 C dxy 228 -0.446565 8 C dxy
225 -0.427320 8 C dyz 198 0.379741 7 C dxx
Vector 281 Occ=0.000000D+00 E= 3.566161D+00
MO Center= 2.6D-01, 9.9D-01, 1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.267382 9 C s 155 -10.432497 6 C s
275 -4.704704 10 N s 126 4.674105 5 C s
238 -4.400077 9 C s 97 -4.331384 4 C s
129 4.117200 5 C pz 43 -3.998956 2 N s
99 3.851938 4 C py 100 -3.747242 4 C pz
Vector 282 Occ=0.000000D+00 E= 3.586492D+00
MO Center= -1.9D-01, 8.8D-02, -2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -6.415505 9 C s 97 6.071010 4 C s
213 4.588555 8 C s 244 -2.591037 9 C py
155 -2.510559 6 C s 14 2.224421 1 O s
248 -2.117720 9 C py 186 2.073654 7 C py
68 1.971165 3 O s 72 -1.952988 3 O s
Vector 283 Occ=0.000000D+00 E= 3.625793D+00
MO Center= 1.8D-01, 4.1D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.465958 5 C s 188 -3.828470 7 C s
186 3.500808 7 C py 162 3.055668 6 C pz
190 -2.927788 7 C py 213 2.912044 8 C s
304 2.912886 11 O s 159 -2.789642 6 C s
242 2.796273 9 C s 160 2.721465 6 C px
Vector 284 Occ=0.000000D+00 E= 3.632189D+00
MO Center= 7.5D-01, 3.7D-01, 7.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.612275 14 O s 242 8.058790 9 C s
271 -6.977386 10 N s 126 -6.520647 5 C s
99 4.912233 4 C py 275 -4.616421 10 N s
215 -4.390100 8 C py 216 4.173144 8 C pz
187 -3.918477 7 C pz 273 -3.747815 10 N py
Vector 285 Occ=0.000000D+00 E= 3.638524D+00
MO Center= 1.6D-01, 1.8D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.751113 4 C dxy 231 0.740290 8 C dyz
112 -0.717205 4 C dxy 109 -0.708265 4 C dyz
202 0.691131 7 C dyz 228 -0.687985 8 C dxy
115 0.662981 4 C dyz 227 -0.645087 8 C dxx
225 -0.629151 8 C dyz 199 -0.625353 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.676480D+00
MO Center= 4.5D-01, 6.1D-01, 4.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.837424 6 C dxy 167 -0.771476 6 C dyz
228 -0.770597 8 C dxy 231 0.640865 8 C dyz
170 -0.606458 6 C dxy 260 -0.557127 9 C dyz
173 0.535666 6 C dyz 202 0.532609 7 C dyz
222 0.528318 8 C dxy 193 0.517620 7 C dxy
Vector 287 Occ=0.000000D+00 E= 3.679440D+00
MO Center= 1.1D-01, 5.3D-01, 7.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.542124 7 C s 215 -5.009724 8 C py
213 -4.746964 8 C s 186 -3.838653 7 C py
244 3.630093 9 C py 271 -3.055383 10 N s
155 2.768599 6 C s 39 -1.977995 2 N s
10 1.916480 1 O s 372 -1.892357 14 O s
Vector 288 Occ=0.000000D+00 E= 3.686674D+00
MO Center= -2.6D-01, 7.4D-01, -3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.239736 4 C py 126 -8.065522 5 C s
245 -4.883985 9 C pz 216 -4.573322 8 C pz
214 -4.431242 8 C px 243 -4.442836 9 C px
41 -4.076189 2 N py 213 3.156993 8 C s
368 -2.966999 14 O s 128 2.756346 5 C py
Vector 289 Occ=0.000000D+00 E= 3.697112D+00
MO Center= 2.1D-01, 4.9D-01, 1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.108237 8 C dxy 231 -0.974601 8 C dyz
222 -0.834001 8 C dxy 225 0.744178 8 C dyz
203 -0.637872 7 C dzz 198 0.612313 7 C dxx
111 -0.601057 4 C dxx 116 0.551493 4 C dzz
105 0.520511 4 C dxx 115 0.519780 4 C dyz
Vector 290 Occ=0.000000D+00 E= 3.735016D+00
MO Center= -1.6D-01, 7.1D-01, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.904775 9 C dxy 260 -0.816110 9 C dyz
251 -0.681516 9 C dxy 254 0.602049 9 C dyz
116 0.589629 4 C dzz 111 -0.549593 4 C dxx
112 0.525716 4 C dxy 141 -0.519661 5 C dxy
144 0.517769 5 C dyz 98 -0.509411 4 C px
Vector 291 Occ=0.000000D+00 E= 3.751919D+00
MO Center= 4.9D-01, 2.8D-01, 4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.966324 4 C s 184 -6.424989 7 C s
275 4.243945 10 N s 300 4.242012 11 O s
216 4.069832 8 C pz 213 -3.974598 8 C s
214 3.987995 8 C px 126 -3.599139 5 C s
244 -3.083243 9 C py 273 -2.907061 10 N py
Vector 292 Occ=0.000000D+00 E= 3.755735D+00
MO Center= -9.7D-02, 8.9D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 -0.816453 6 C dyz 170 0.805465 6 C dxy
111 -0.717095 4 C dxx 141 -0.705040 5 C dxy
116 0.697344 4 C dzz 156 -0.645129 6 C px
127 0.618327 5 C px 158 0.615623 6 C pz
167 0.616021 6 C dyz 164 -0.597148 6 C dxy
Vector 293 Occ=0.000000D+00 E= 3.801696D+00
MO Center= 3.7D-01, 5.4D-01, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.317414 6 C s 213 13.338128 8 C s
242 -12.761177 9 C s 126 -12.692639 5 C s
97 11.700891 4 C s 184 -11.446857 7 C s
244 -7.778667 9 C py 215 7.028710 8 C py
271 4.517948 10 N s 100 4.426854 4 C pz
Vector 294 Occ=0.000000D+00 E= 3.817679D+00
MO Center= 3.1D-01, 6.0D-01, 2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.327014 4 C s 242 -5.985702 9 C s
126 -4.072023 5 C s 184 3.572303 7 C s
128 3.403512 5 C py 186 -2.737735 7 C py
216 -2.669803 8 C pz 273 2.650652 10 N py
214 -2.610970 8 C px 271 2.441158 10 N s
Vector 295 Occ=0.000000D+00 E= 3.851717D+00
MO Center= 5.6D-01, 1.2D+00, 4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.181470 6 C s 184 -10.584382 7 C s
213 8.048889 8 C s 126 -7.580950 5 C s
242 -6.700275 9 C s 97 5.765216 4 C s
215 5.068362 8 C py 187 4.708128 7 C pz
157 -4.467841 6 C py 185 4.409096 7 C px
Vector 296 Occ=0.000000D+00 E= 3.861912D+00
MO Center= 1.5D-01, 8.2D-01, 7.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.148035 4 C dxy 115 -1.086852 4 C dyz
199 -0.807768 7 C dxy 140 0.747964 5 C dxx
202 0.744656 7 C dyz 145 -0.700450 5 C dzz
174 -0.664338 6 C dzz 106 -0.659397 4 C dxy
261 0.648092 9 C dzz 227 -0.633030 8 C dxx
Vector 297 Occ=0.000000D+00 E= 3.878808D+00
MO Center= 4.0D-01, 7.6D-01, 3.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.071698 7 C s 155 4.937554 6 C s
368 -3.511373 14 O s 97 2.937521 4 C s
389 2.681052 15 H s 126 -2.621564 5 C s
180 2.616610 7 C s 115 -2.239725 4 C dyz
275 2.179473 10 N s 112 -2.114356 4 C dxy
Vector 298 Occ=0.000000D+00 E= 3.911365D+00
MO Center= -9.5D-01, 1.2D-04, -1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.020449 2 N px 38 -0.959013 2 N pz
102 -0.807981 4 C px 32 -0.763206 2 N px
104 0.758911 4 C pz 34 0.717537 2 N pz
44 0.684960 2 N px 46 -0.643082 2 N pz
218 0.619560 8 C px 268 -0.614585 10 N px
Vector 299 Occ=0.000000D+00 E= 3.917123D+00
MO Center= -5.2D-04, 8.6D-01, -8.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.567371 8 C s 242 -4.378391 9 C s
99 -3.876595 4 C py 126 3.523036 5 C s
399 3.335344 16 H s 275 -3.043739 10 N s
259 -2.858351 9 C dyy 144 2.615793 5 C dyz
141 2.496603 5 C dxy 238 -2.382520 9 C s
Vector 300 Occ=0.000000D+00 E= 3.929384D+00
MO Center= 2.8D-01, -7.4D-01, 3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.988271 10 N px 270 -0.929560 10 N pz
264 -0.730268 10 N px 260 0.683867 9 C dyz
266 0.686788 10 N pz 257 -0.679959 9 C dxy
218 -0.638209 8 C px 220 0.608874 8 C pz
36 0.566667 2 N px 272 -0.564391 10 N px
Vector 301 Occ=0.000000D+00 E= 3.993654D+00
MO Center= 1.9D+00, -1.5D-01, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 -0.862398 12 H px 326 0.812084 12 H pz
199 0.804241 7 C dxy 202 -0.785639 7 C dyz
218 -0.667708 8 C px 220 0.631914 8 C pz
327 0.605639 12 H px 329 -0.569961 12 H pz
189 0.525122 7 C px 191 -0.500507 7 C pz
Vector 302 Occ=0.000000D+00 E= 4.016475D+00
MO Center= 6.9D-01, 5.8D-01, 6.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 2.746726 14 O s 399 2.346135 16 H s
201 2.298055 7 C dyy 186 2.062936 7 C py
238 -1.942130 9 C s 97 1.896584 4 C s
339 -1.835691 13 O s 321 -1.784819 12 H s
258 -1.751898 9 C dxz 300 1.744265 11 O s
Vector 303 Occ=0.000000D+00 E= 4.047543D+00
MO Center= 1.1D-02, 4.5D-01, -3.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.887004 7 C s 115 -3.039253 4 C dyz
114 2.868809 4 C dyy 155 -2.844952 6 C s
97 -2.743854 4 C s 142 -2.633545 5 C dxz
112 -2.517658 4 C dxy 202 -2.424247 7 C dyz
339 2.395428 13 O s 93 2.314312 4 C s
Vector 304 Occ=0.000000D+00 E= 4.106333D+00
MO Center= -7.4D-01, -1.3D+00, -6.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.830568 16 H px 404 -0.780722 16 H pz
405 -0.768423 16 H px 260 0.718924 9 C dyz
407 0.720444 16 H pz 257 -0.702066 9 C dxy
254 -0.599865 9 C dyz 251 0.592795 9 C dxy
218 -0.392070 8 C px 220 0.364119 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.115758D+00
MO Center= -1.6D-01, 4.1D-01, -2.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.152186 5 C s 213 -6.664002 8 C s
97 -6.130109 4 C s 155 -5.751337 6 C s
184 5.764228 7 C s 257 4.553131 9 C dxy
260 4.287056 9 C dyz 201 -3.941703 7 C dyy
231 3.791324 8 C dyz 209 3.681926 8 C s
Vector 306 Occ=0.000000D+00 E= 4.126448D+00
MO Center= -5.4D-01, 2.6D+00, -8.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.844538 15 H px 394 -0.798503 15 H pz
395 -0.730637 15 H px 397 0.690066 15 H pz
141 0.541755 5 C dxy 135 -0.537213 5 C dxy
138 0.461630 5 C dyz 144 -0.444905 5 C dyz
129 -0.398742 5 C pz 127 0.383128 5 C px
Vector 307 Occ=0.000000D+00 E= 4.161086D+00
MO Center= 2.2D-01, 5.5D-01, 1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.697873 9 C s 213 -6.400957 8 C s
97 -4.425355 4 C s 99 3.307711 4 C py
216 3.099707 8 C pz 244 2.971547 9 C py
214 2.852168 8 C px 238 -2.733922 9 C s
143 2.603085 5 C dyy 122 2.556423 5 C s
Vector 308 Occ=0.000000D+00 E= 4.209593D+00
MO Center= 1.0D-01, 5.2D-01, 5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.597620 7 C s 213 -4.855814 8 C s
242 -4.235534 9 C s 97 3.988769 4 C s
113 3.186519 4 C dxz 130 3.053666 5 C s
155 2.902847 6 C s 144 2.825978 5 C dyz
159 -2.758675 6 C s 389 2.752841 15 H s
Vector 309 Occ=0.000000D+00 E= 4.228977D+00
MO Center= 2.6D-01, 3.8D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 3.542943 8 C dyz 389 -3.484248 15 H s
228 3.175151 8 C dxy 260 3.162046 9 C dyz
257 3.123333 9 C dxy 368 2.599031 14 O s
144 -2.481010 5 C dyz 399 -2.248678 16 H s
99 2.098745 4 C py 214 -2.092999 8 C px
Vector 310 Occ=0.000000D+00 E= 4.290935D+00
MO Center= 6.4D-02, 4.8D-01, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.856211 9 C s 155 5.782171 6 C s
399 -5.659004 16 H s 238 5.387571 9 C s
259 4.642748 9 C dyy 97 4.137688 4 C s
126 -3.917689 5 C s 122 3.609901 5 C s
151 -3.481091 6 C s 113 -3.111913 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.329384D+00
MO Center= 2.3D-01, 3.9D-01, 2.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.923192 8 C s 242 -6.887700 9 C s
238 3.806343 9 C s 184 -3.406592 7 C s
259 3.111947 9 C dyy 271 -3.052204 10 N s
399 -2.751758 16 H s 230 -2.605917 8 C dyy
209 -2.558748 8 C s 97 2.453183 4 C s
Vector 312 Occ=0.000000D+00 E= 4.341048D+00
MO Center= -5.6D-01, 1.0D+00, -6.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.578340 4 C s 242 -4.773465 9 C s
155 -4.101618 6 C s 184 3.377292 7 C s
127 2.095592 5 C px 129 2.051800 5 C pz
126 -2.031056 5 C s 151 1.961560 6 C s
201 -1.956222 7 C dyy 215 -1.963036 8 C py
Vector 313 Occ=0.000000D+00 E= 4.384782D+00
MO Center= 9.1D-02, -3.4D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.269005 4 C s 201 -3.131098 7 C dyy
229 2.694773 8 C dxz 155 -2.489294 6 C s
99 -2.382604 4 C py 322 -2.276177 12 H s
238 -2.234575 9 C s 151 2.164968 6 C s
180 -2.075356 7 C s 372 1.965628 14 O s
Vector 314 Occ=0.000000D+00 E= 4.445725D+00
MO Center= 1.2D+00, -1.5D-01, 1.3D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.802902 12 H s 372 -3.682277 14 O s
368 -3.495823 14 O s 231 3.085082 8 C dyz
242 -3.048271 9 C s 399 -2.818594 16 H s
99 -2.620608 4 C py 228 2.617944 8 C dxy
97 2.468258 4 C s 257 2.462585 9 C dxy
Vector 315 Occ=0.000000D+00 E= 4.474725D+00
MO Center= -3.4D-01, 1.0D+00, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.323515 4 C s 126 -4.908513 5 C s
114 -4.225306 4 C dyy 368 3.102381 14 O s
113 2.604593 4 C dxz 128 2.410322 5 C py
213 -2.375516 8 C s 151 -2.342846 6 C s
260 -2.279319 9 C dyz 257 -2.267873 9 C dxy
Vector 316 Occ=0.000000D+00 E= 4.521511D+00
MO Center= 2.2D-01, 1.3D-01, 2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.620822 6 C s 126 -2.862913 5 C s
130 2.747733 5 C s 159 -2.652331 6 C s
399 -2.370491 16 H s 186 -2.341757 7 C py
188 -2.088547 7 C s 190 -2.093106 7 C py
133 1.985557 5 C pz 142 -1.976351 5 C dxz
Vector 317 Occ=0.000000D+00 E= 4.581874D+00
MO Center= 4.5D-01, -4.5D-01, 5.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.457001 8 C s 242 -4.877912 9 C s
99 4.579608 4 C py 260 -4.340544 9 C dyz
257 -4.306087 9 C dxy 245 -4.209422 9 C pz
243 -3.907925 9 C px 231 -3.875507 8 C dyz
216 -3.840699 8 C pz 228 -3.699494 8 C dxy
Vector 318 Occ=0.000000D+00 E= 4.592844D+00
MO Center= -5.3D-01, 4.1D-01, -6.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.300599 4 C py 244 4.280641 9 C py
186 -4.026674 7 C py 215 -4.001838 8 C py
245 -3.235893 9 C pz 128 2.977468 5 C py
242 2.924069 9 C s 130 -2.896434 5 C s
184 2.867969 7 C s 127 2.816570 5 C px
Vector 319 Occ=0.000000D+00 E= 4.619105D+00
MO Center= 1.2D+00, -2.2D-01, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.173887 9 C s 300 3.971914 11 O s
304 -3.856608 11 O s 97 -3.232562 4 C s
114 2.226187 4 C dyy 209 2.047632 8 C s
271 -1.923913 10 N s 238 -1.874098 9 C s
328 1.840640 12 H py 130 -1.701342 5 C s
Vector 320 Occ=0.000000D+00 E= 4.777833D+00
MO Center= -1.5D-01, 5.2D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.429015 7 C s 97 3.390647 4 C s
368 3.015365 14 O s 93 -2.980330 4 C s
399 -2.838724 16 H s 389 -2.506201 15 H s
126 2.273875 5 C s 201 2.251487 7 C dyy
259 2.221157 9 C dyy 242 2.198026 9 C s
Vector 321 Occ=0.000000D+00 E= 4.812552D+00
MO Center= -1.1D-01, 5.8D-01, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.447852 15 H s 399 -3.004259 16 H s
155 -2.964680 6 C s 144 2.907481 5 C dyz
242 2.537283 9 C s 141 2.410115 5 C dxy
271 -2.349646 10 N s 184 2.211487 7 C s
257 2.076069 9 C dxy 260 1.844186 9 C dyz
Vector 322 Occ=0.000000D+00 E= 4.863682D+00
MO Center= -6.9D-01, 1.6D-01, -7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 3.478786 16 H s 238 -2.870041 9 C s
259 -2.782396 9 C dyy 39 -2.644797 2 N s
209 2.504917 8 C s 113 2.184923 4 C dxz
122 -2.096607 5 C s 114 1.987702 4 C dyy
230 1.993584 8 C dyy 126 1.806348 5 C s
Vector 323 Occ=0.000000D+00 E= 4.937987D+00
MO Center= -1.7D+00, 5.5D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.336387 2 N dxy 54 -1.275319 2 N dxy
51 -1.201689 2 N dyz 57 1.154434 2 N dyz
112 0.765304 4 C dxy 115 -0.739196 4 C dyz
52 0.360393 2 N dzz 58 -0.301784 2 N dzz
7 0.290209 1 O px 9 -0.272898 1 O pz
Vector 324 Occ=0.000000D+00 E= 4.958943D+00
MO Center= -6.7D-01, -3.0D-01, -6.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.710134 2 N dxx 52 -0.663920 2 N dzz
279 -0.630215 10 N dxx 284 0.610432 10 N dzz
53 -0.604726 2 N dxx 285 0.564037 10 N dxx
58 0.556259 2 N dzz 290 -0.540650 10 N dzz
51 -0.521344 2 N dyz 57 0.504620 2 N dyz
Vector 325 Occ=0.000000D+00 E= 4.967278D+00
MO Center= 4.4D-01, -9.5D-01, 5.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.312169 10 N s 273 3.439482 10 N py
39 -2.961518 2 N s 213 -2.657517 8 C s
230 -2.649586 8 C dyy 399 -2.591764 16 H s
300 -2.300435 11 O s 231 2.172634 8 C dyz
216 -2.030290 8 C pz 259 2.025841 9 C dyy
Vector 326 Occ=0.000000D+00 E= 4.972205D+00
MO Center= -1.2D-01, -7.5D-01, -6.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.681082 10 N dyz 279 0.657885 10 N dxx
283 -0.659516 10 N dyz 47 0.624041 2 N dxx
52 -0.605565 2 N dzz 286 -0.606925 10 N dxy
284 -0.602947 10 N dzz 285 -0.599284 10 N dxx
280 0.591226 10 N dxy 53 -0.557034 2 N dxx
Vector 327 Occ=0.000000D+00 E= 4.996112D+00
MO Center= 8.1D-01, -1.6D+00, 1.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.301193 10 N dxy 286 -1.249404 10 N dxy
283 -1.145479 10 N dyz 289 1.113273 10 N dyz
228 -0.593290 8 C dxy 284 0.489047 10 N dzz
231 0.481680 8 C dyz 290 -0.420772 10 N dzz
279 -0.375993 10 N dxx 232 -0.370284 8 C dzz
Vector 328 Occ=0.000000D+00 E= 5.104802D+00
MO Center= 9.9D-01, -1.5D+00, 1.2D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.906831 11 O px 299 -0.853728 11 O pz
293 -0.737941 11 O px 295 0.694638 11 O pz
301 -0.585381 11 O px 303 0.548819 11 O pz
336 -0.500534 13 O px 338 0.469799 13 O pz
332 0.411597 13 O px 334 -0.386353 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.123627D+00
MO Center= -1.5D+00, 3.1D-01, -1.7D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.718699 1 O px 65 -0.687101 3 O px
9 -0.676293 1 O pz 67 0.646375 3 O pz
3 -0.590162 1 O px 61 0.563672 3 O px
5 0.555319 1 O pz 63 -0.530268 3 O pz
11 -0.464226 1 O px 297 0.445794 11 O px
Vector 330 Occ=0.000000D+00 E= 5.134382D+00
MO Center= -7.6D-01, -7.0D-01, -7.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.648596 13 O px 7 0.629633 1 O px
338 0.609215 13 O pz 9 -0.592245 1 O pz
65 0.538708 3 O px 44 -0.524666 2 N px
332 0.527102 13 O px 3 -0.508417 1 O px
67 -0.506187 3 O pz 334 -0.495050 13 O pz
Vector 331 Occ=0.000000D+00 E= 5.139765D+00
MO Center= -5.5D-01, -1.2D+00, -4.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.738368 13 O px 338 -0.692499 13 O pz
65 0.601375 3 O px 332 -0.596186 13 O px
67 -0.566094 3 O pz 334 0.559108 13 O pz
44 -0.530599 2 N px 340 -0.528351 13 O px
46 0.498100 2 N pz 342 0.495816 13 O pz
Vector 332 Occ=0.000000D+00 E= 5.152850D+00
MO Center= -5.2D-01, 1.8D+00, -7.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.962080 9 C dxy 260 1.919200 9 C dyz
271 -1.844413 10 N s 126 1.734033 5 C s
133 -1.663986 5 C pz 184 1.572020 7 C s
390 -1.559921 15 H s 113 -1.490101 4 C dxz
201 -1.490984 7 C dyy 131 -1.466552 5 C px
Vector 333 Occ=0.000000D+00 E= 5.165551D+00
MO Center= -7.3D-01, -8.3D-01, -7.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.114750 9 C s 155 -3.325249 6 C s
188 -3.168091 7 C s 130 3.118839 5 C s
133 2.693118 5 C pz 131 2.562432 5 C px
184 2.534429 7 C s 231 2.508427 8 C dyz
257 2.503896 9 C dxy 260 2.373978 9 C dyz
Vector 334 Occ=0.000000D+00 E= 5.197389D+00
MO Center= 2.0D-01, -1.7D+00, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.447333 13 O s 275 -2.978367 10 N s
45 -2.390674 2 N py 72 -2.264750 3 O s
159 2.241377 6 C s 277 2.091103 10 N py
184 -2.031778 7 C s 130 -1.989748 5 C s
249 1.873274 9 C pz 14 1.723048 1 O s
Vector 335 Occ=0.000000D+00 E= 5.205889D+00
MO Center= 1.9D+00, 5.2D-01, 2.0D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.149219 14 O px 367 -1.082434 14 O pz
361 -0.909312 14 O px 189 -0.888289 7 C px
369 -0.869666 14 O px 363 0.856643 14 O pz
191 0.840159 7 C pz 371 0.819780 14 O pz
218 0.684817 8 C px 220 -0.640780 8 C pz
Vector 336 Occ=0.000000D+00 E= 5.226157D+00
MO Center= -1.3D+00, -1.8D-01, -1.4D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.591735 3 O s 43 -3.097217 2 N s
45 2.480149 2 N py 130 2.458308 5 C s
159 -2.401961 6 C s 188 -2.255530 7 C s
132 2.066453 5 C py 343 -2.026409 13 O s
101 1.953527 4 C s 131 1.961510 5 C px
Vector 337 Occ=0.000000D+00 E= 5.232937D+00
MO Center= -1.5D+00, 1.1D+00, -1.7D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.519844 1 O s 43 -3.163273 2 N s
188 3.144242 7 C s 130 -2.865775 5 C s
159 2.513195 6 C s 45 -2.366172 2 N py
101 -2.212677 4 C s 131 -2.092059 5 C px
133 -2.070357 5 C pz 144 -1.647557 5 C dyz
Vector 338 Occ=0.000000D+00 E= 5.295122D+00
MO Center= -3.4D-01, 9.4D-01, -4.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.088993 2 N s 95 -2.188796 4 C py
43 -2.096518 2 N s 115 -1.869413 4 C dyz
112 -1.839474 4 C dxy 126 -1.715615 5 C s
154 -1.667630 6 C pz 123 -1.654213 5 C px
125 -1.658620 5 C pz 143 1.657441 5 C dyy
Vector 339 Occ=0.000000D+00 E= 5.357329D+00
MO Center= 1.3D+00, -1.4D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.025137 11 O s 271 3.190266 10 N s
213 3.138284 8 C s 215 3.129043 8 C py
242 -2.890589 9 C s 275 -2.788263 10 N s
130 2.719096 5 C s 190 -2.100637 7 C py
230 -1.946268 8 C dyy 289 -1.852927 10 N dyz
Vector 340 Occ=0.000000D+00 E= 5.388466D+00
MO Center= -8.7D-01, 1.6D-01, -9.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.452203 2 N s 126 -4.819977 5 C s
242 -3.902629 9 C s 114 -3.838390 4 C dyy
93 -3.166902 4 C s 155 3.163370 6 C s
100 2.706842 4 C pz 97 2.631314 4 C s
98 2.613862 4 C px 238 2.491499 9 C s
Vector 341 Occ=0.000000D+00 E= 5.558417D+00
MO Center= 2.5D-01, -8.9D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.101405 10 N s 39 -5.764541 2 N s
215 4.795978 8 C py 184 -3.170838 7 C s
267 -2.754291 10 N s 100 -2.278261 4 C pz
98 -2.265872 4 C px 209 -2.268277 8 C s
273 2.187494 10 N py 244 -1.834778 9 C py
Vector 342 Occ=0.000000D+00 E= 5.618520D+00
MO Center= -7.9D-01, -1.7D-01, -8.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 2.120766 10 N py 271 1.775947 10 N s
228 1.679846 8 C dxy 215 1.659700 8 C py
231 1.660969 8 C dyz 114 1.613666 4 C dyy
242 -1.620175 9 C s 97 1.465513 4 C s
115 -1.468237 4 C dyz 260 1.449877 9 C dyz
Vector 343 Occ=0.000000D+00 E= 5.666081D+00
MO Center= -6.1D-01, -6.4D-01, -5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.224369 8 C py 273 2.121874 10 N py
100 -1.605668 4 C pz 228 1.537863 8 C dxy
231 1.537931 8 C dyz 98 -1.526810 4 C px
288 1.524331 10 N dyy 42 -1.417555 2 N pz
287 -1.393073 10 N dxz 40 -1.374239 2 N px
Vector 344 Occ=0.000000D+00 E= 5.723568D+00
MO Center= -3.0D-01, -2.2D-01, -3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.894186 4 C dyz 112 3.738281 4 C dxy
57 2.786080 2 N dyz 54 2.643809 2 N dxy
130 -2.556578 5 C s 188 2.379822 7 C s
126 2.357459 5 C s 231 2.231481 8 C dyz
228 1.926124 8 C dxy 257 1.893104 9 C dxy
Vector 345 Occ=0.000000D+00 E= 5.813253D+00
MO Center= 5.3D-01, -9.0D-01, 6.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.119497 9 C s 238 -3.350861 9 C s
229 3.181271 8 C dxz 259 -2.274071 9 C dyy
257 -2.227390 9 C dxy 271 -2.170990 10 N s
115 -2.138205 4 C dyz 112 -2.119428 4 C dxy
260 -2.122292 9 C dyz 232 2.110308 8 C dzz
Vector 346 Occ=0.000000D+00 E= 6.094872D+00
MO Center= 1.7D+00, 2.6D-02, 1.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 2.424534 12 H s 231 2.122991 8 C dyz
228 2.079959 8 C dxy 322 -2.075198 12 H s
372 2.065343 14 O s 328 1.832079 12 H py
229 -1.759989 8 C dxz 200 1.618557 7 C dxz
202 -1.500277 7 C dyz 368 -1.431899 14 O s
Vector 347 Occ=0.000000D+00 E= 6.168783D+00
MO Center= 1.4D+00, -1.0D+00, 1.6D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -1.616725 8 C dxz 180 1.571340 7 C s
231 -1.543281 8 C dyz 228 -1.513101 8 C dxy
271 -1.416399 10 N s 287 1.351789 10 N dxz
215 -1.274914 8 C py 299 1.220787 11 O pz
297 1.152335 11 O px 270 1.088627 10 N pz
Vector 348 Occ=0.000000D+00 E= 6.390137D+00
MO Center= -1.9D+00, 6.2D-01, -2.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.657520 4 C dyy 56 -2.281731 2 N dyy
39 1.717073 2 N s 35 -1.507317 2 N s
238 -1.508434 9 C s 213 -1.465253 8 C s
122 -1.382870 5 C s 43 -1.320372 2 N s
8 -1.285347 1 O py 66 1.225770 3 O py
Vector 349 Occ=0.000000D+00 E= 6.511496D+00
MO Center= -1.9D+00, 4.9D-01, -2.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.401866 2 N py 99 -1.950852 4 C py
41 1.631880 2 N py 57 -1.570141 2 N dyz
54 -1.478039 2 N dxy 72 1.405463 3 O s
8 1.360358 1 O py 66 1.357292 3 O py
242 -1.177490 9 C s 14 -1.165856 1 O s
Vector 350 Occ=0.000000D+00 E= 6.562987D+00
MO Center= 6.1D-01, -2.1D+00, 8.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 2.149696 10 N py 337 2.063985 13 O py
184 2.010199 7 C s 229 1.893936 8 C dxz
343 1.839734 13 O s 238 -1.766875 9 C s
201 -1.645028 7 C dyy 356 1.603647 13 O dyy
288 -1.554730 10 N dyy 97 -1.474753 4 C s
Vector 351 Occ=0.000000D+00 E= 6.771317D+00
MO Center= 1.8D+00, -8.5D-02, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 2.770551 12 H s 155 2.183709 6 C s
126 -2.049747 5 C s 201 2.058183 7 C dyy
231 -2.031648 8 C dyz 228 -1.926629 8 C dxy
328 1.854863 12 H py 366 1.807556 14 O py
215 -1.524666 8 C py 370 1.513509 14 O py
Vector 352 Occ=0.000000D+00 E= 6.844110D+00
MO Center= -2.1D+00, 7.1D-01, -2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.672019 3 O dxy 22 0.666523 1 O dyz
18 -0.599440 1 O dxx 19 -0.599845 1 O dxy
80 0.548960 3 O dyz 23 0.540555 1 O dzz
81 -0.486919 3 O dzz 76 0.429893 3 O dxx
28 -0.309906 1 O dyz 83 0.307802 3 O dxy
Vector 353 Occ=0.000000D+00 E= 6.845999D+00
MO Center= 5.7D-01, -2.7D+00, 8.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.898444 13 O dzz 347 0.853941 13 O dxx
348 -0.577475 13 O dxy 358 0.450089 13 O dzz
353 -0.428575 13 O dxx 351 0.386905 13 O dyz
354 0.281103 13 O dxy 357 -0.185870 13 O dyz
308 0.174426 11 O dxx 313 -0.168308 11 O dzz
Vector 354 Occ=0.000000D+00 E= 6.857997D+00
MO Center= -2.2D+00, 5.1D-01, -2.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -0.691703 3 O dzz 76 0.657224 3 O dxx
18 0.632816 1 O dxx 23 -0.608765 1 O dzz
77 -0.443161 3 O dxy 87 0.342370 3 O dzz
82 -0.322538 3 O dxx 24 -0.314150 1 O dxx
22 -0.308694 1 O dyz 29 0.299530 1 O dzz
Vector 355 Occ=0.000000D+00 E= 6.931612D+00
MO Center= 2.8D-01, -2.4D+00, 5.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.011103 4 C s 242 -1.967648 9 C s
275 -1.726125 10 N s 349 1.651816 13 O dxz
99 -0.992029 4 C py 244 -0.958222 9 C py
355 -0.892948 13 O dxz 215 -0.801122 8 C py
300 -0.781361 11 O s 100 0.683961 4 C pz
Vector 356 Occ=0.000000D+00 E= 6.938273D+00
MO Center= 1.8D+00, -1.1D+00, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.178978 11 O dxy 312 -1.102948 11 O dyz
377 0.717391 14 O dxy 380 -0.662998 14 O dyz
315 -0.627171 11 O dxy 318 0.587313 11 O dyz
383 -0.363607 14 O dxy 386 0.334937 14 O dyz
348 0.327653 13 O dxy 351 -0.320156 13 O dyz
Vector 357 Occ=0.000000D+00 E= 6.947566D+00
MO Center= -2.2D+00, 7.8D-01, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.649601 2 N s 97 -1.574484 4 C s
20 -1.303512 1 O dxz 155 -1.131874 6 C s
78 -1.085019 3 O dxz 213 -1.051618 8 C s
39 0.780713 2 N s 216 0.766201 8 C pz
26 0.699901 1 O dxz 100 0.702691 4 C pz
Vector 358 Occ=0.000000D+00 E= 6.984464D+00
MO Center= -1.9D+00, 1.5D-01, -2.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.320184 9 C s 213 -3.026474 8 C s
99 2.614040 4 C py 97 -2.441252 4 C s
41 -1.925795 2 N py 216 1.815208 8 C pz
244 1.782955 9 C py 214 1.706236 8 C px
10 1.157840 1 O s 78 -1.155854 3 O dxz
Vector 359 Occ=0.000000D+00 E= 7.019300D+00
MO Center= 1.7D+00, -1.7D+00, 1.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -0.895566 11 O dzz 308 0.882514 11 O dxx
348 0.596255 13 O dxy 319 0.581430 11 O dzz
314 -0.573787 11 O dxx 351 -0.560800 13 O dyz
354 -0.434308 13 O dxy 357 0.410775 13 O dyz
285 -0.294624 10 N dxx 289 0.275509 10 N dyz
Vector 360 Occ=0.000000D+00 E= 7.036601D+00
MO Center= -2.2D+00, 6.9D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.861841 1 O dxy 22 -0.728595 1 O dyz
80 -0.729567 3 O dyz 77 0.687313 3 O dxy
25 -0.613729 1 O dxy 54 -0.566047 2 N dxy
57 0.530465 2 N dyz 28 0.520318 1 O dyz
86 0.522096 3 O dyz 76 0.495845 3 O dxx
Vector 361 Occ=0.000000D+00 E= 7.058640D+00
MO Center= 9.0D-01, -2.1D+00, 1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.077910 13 O dxy 351 -1.079010 13 O dyz
354 -0.745661 13 O dxy 357 0.746454 13 O dyz
380 0.444784 14 O dyz 377 -0.422577 14 O dxy
347 0.418293 13 O dxx 272 0.353104 10 N px
274 -0.331405 10 N pz 352 -0.319254 13 O dzz
Vector 362 Occ=0.000000D+00 E= 7.074211D+00
MO Center= -2.2D+00, 5.2D-01, -2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.966005 3 O dxy 19 0.954843 1 O dxy
80 0.954859 3 O dyz 22 -0.861844 1 O dyz
83 0.661635 3 O dxy 86 -0.653921 3 O dyz
25 -0.650284 1 O dxy 28 0.587287 1 O dyz
40 -0.386026 2 N px 42 0.362294 2 N pz
Vector 363 Occ=0.000000D+00 E= 7.081175D+00
MO Center= 1.9D+00, 1.9D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.920693 14 O dxx 381 -0.895239 14 O dzz
382 -0.620715 14 O dxx 387 0.604140 14 O dzz
203 0.352445 7 C dzz 380 -0.350840 14 O dyz
198 -0.331414 7 C dxx 369 0.328483 14 O px
371 -0.307625 14 O pz 351 -0.286091 13 O dyz
Vector 364 Occ=0.000000D+00 E= 7.173431D+00
MO Center= -2.2D+00, 7.0D-01, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.216039 8 C s 41 1.190940 2 N py
126 0.966814 5 C s 242 0.840062 9 C s
21 -0.744232 1 O dyy 99 -0.733072 4 C py
79 0.721026 3 O dyy 68 0.656080 3 O s
216 0.607765 8 C pz 245 0.593300 9 C pz
Vector 365 Occ=0.000000D+00 E= 7.215125D+00
MO Center= 1.9D+00, -9.7D-02, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.171776 14 O dxy 380 -1.050222 14 O dyz
383 -0.902585 14 O dxy 386 0.809595 14 O dyz
309 -0.767309 11 O dxy 312 0.738022 11 O dyz
315 0.568680 11 O dxy 318 -0.545543 11 O dyz
327 -0.431823 12 H px 329 0.405767 12 H pz
Vector 366 Occ=0.000000D+00 E= 7.232868D+00
MO Center= 6.2D-01, -2.5D+00, 9.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.310364 10 N s 215 2.875811 8 C py
184 -2.055045 7 C s 242 -1.967769 9 C s
97 1.947049 4 C s 244 -1.862884 9 C py
275 1.447913 10 N s 274 -1.379171 10 N pz
155 1.332882 6 C s 272 -1.209632 10 N px
Vector 367 Occ=0.000000D+00 E= 7.321176D+00
MO Center= -2.0D+00, 4.8D-01, -2.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.427612 2 N s 126 -2.480265 5 C s
100 2.435875 4 C pz 98 2.375306 4 C px
43 2.070484 2 N s 42 2.028603 2 N pz
40 1.891700 2 N px 271 -1.880626 10 N s
215 -1.802731 8 C py 213 1.624651 8 C s
Vector 368 Occ=0.000000D+00 E= 7.376695D+00
MO Center= 1.6D+00, -1.5D+00, 1.9D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.168070 11 O s 271 -3.580795 10 N s
310 -1.394340 11 O dxz 368 1.303922 14 O s
273 -1.295457 10 N py 231 -1.281181 8 C dyz
288 -1.262520 10 N dyy 302 1.260751 11 O py
316 1.165794 11 O dxz 321 -1.157068 12 H s
Vector 369 Occ=0.000000D+00 E= 7.445369D+00
MO Center= 1.7D+00, 4.9D-01, 1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.060363 14 O s 155 -4.129731 6 C s
187 -2.828972 7 C pz 186 2.686812 7 C py
242 2.687778 9 C s 216 2.589653 8 C pz
185 -2.421400 7 C px 214 2.402950 8 C px
271 -2.243706 10 N s 371 -2.091601 14 O pz
Vector 370 Occ=0.000000D+00 E= 7.497253D+00
MO Center= 1.1D+00, -1.6D+00, 1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.009052 11 O s 339 -2.725125 13 O s
215 2.144188 8 C py 271 2.054889 10 N s
274 -1.997910 10 N pz 184 -1.981212 7 C s
242 1.956008 9 C s 275 1.963926 10 N s
272 -1.941971 10 N px 368 -1.630668 14 O s
Vector 371 Occ=0.000000D+00 E= 7.505276D+00
MO Center= -1.5D+00, 4.3D-01, -1.7D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.067521 14 O s 10 2.886134 1 O s
68 2.766166 3 O s 43 2.449795 2 N s
242 -1.757742 9 C s 155 1.669501 6 C s
12 -1.524562 1 O py 70 1.486850 3 O py
35 -1.470612 2 N s 271 1.419952 10 N s
Vector 372 Occ=0.000000D+00 E= 7.538687D+00
MO Center= 9.9D-01, -9.8D-01, 1.2D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.169902 13 O s 273 2.156775 10 N py
68 -1.911504 3 O s 41 -1.663905 2 N py
184 -1.353072 7 C s 10 1.321360 1 O s
275 1.317852 10 N s 341 1.305223 13 O py
99 1.267540 4 C py 368 -1.243264 14 O s
Vector 373 Occ=0.000000D+00 E= 7.551181D+00
MO Center= -1.1D+00, 2.0D-01, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -4.459999 2 N py 68 -4.475306 3 O s
10 4.159459 1 O s 99 4.062710 4 C py
126 -2.883466 5 C s 186 -2.080064 7 C py
242 2.019631 9 C s 213 -1.762461 8 C s
215 -1.492267 8 C py 128 1.469849 5 C py
Vector 374 Occ=0.000000D+00 E= 7.572065D+00
MO Center= 8.9D-01, -1.2D+00, 1.1D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.682948 9 C s 339 -4.801832 13 O s
273 -4.490365 10 N py 216 4.318591 8 C pz
214 4.104466 8 C px 368 3.390715 14 O s
300 2.984390 11 O s 321 -2.950092 12 H s
186 2.917984 7 C py 271 -2.610135 10 N s
Vector 375 Occ=0.000000D+00 E= 7.743505D+00
MO Center= 1.8D+00, -2.4D-01, 2.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.806542 10 N s 372 -2.914273 14 O s
130 -2.834098 5 C s 300 -2.694582 11 O s
322 2.670633 12 H s 339 2.683055 13 O s
188 2.645006 7 C s 273 2.424074 10 N py
328 -2.371281 12 H py 242 -2.267328 9 C s
Vector 376 Occ=0.000000D+00 E= 7.850739D+00
MO Center= 2.0D+00, -9.9D-02, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 2.745682 12 H s 368 -2.363527 14 O s
213 -2.293858 8 C s 242 2.024151 9 C s
370 1.699844 14 O py 322 1.582339 12 H s
130 -1.317389 5 C s 99 1.176408 4 C py
304 -1.174896 11 O s 186 -1.155940 7 C py
Vector 377 Occ=0.000000D+00 E= 8.753221D+00
MO Center= -2.4D-01, 3.2D-01, -2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.576290 9 C s 97 4.353806 4 C s
213 3.209738 8 C s 93 3.186866 4 C s
43 -3.141982 2 N s 122 2.932930 5 C s
242 2.216661 9 C s 209 2.170483 8 C s
155 2.031516 6 C s 250 -1.917602 9 C dxx
Vector 378 Occ=0.000000D+00 E= 8.810770D+00
MO Center= 3.1D-01, 1.2D+00, 2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.830706 6 C s 126 3.686833 5 C s
122 3.105472 5 C s 184 3.107612 7 C s
238 -3.074270 9 C s 213 -2.658812 8 C s
180 2.121231 7 C s 97 -2.060518 4 C s
163 -1.874185 6 C dxx 166 -1.876329 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.905304D+00
MO Center= 4.4D-01, 3.6D-01, 4.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.626637 8 C s 180 3.938987 7 C s
184 3.916436 7 C s 209 3.790522 8 C s
97 -3.247227 4 C s 275 -3.148684 10 N s
93 -2.597586 4 C s 122 -2.284891 5 C s
43 1.968983 2 N s 224 -1.964786 8 C dyy
Vector 380 Occ=0.000000D+00 E= 9.025964D+00
MO Center= 2.9D-01, 6.8D-01, 2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.523545 7 C s 97 5.678251 4 C s
213 -4.624058 8 C s 180 3.433397 7 C s
155 -3.141883 6 C s 93 3.122252 4 C s
43 -2.309667 2 N s 126 -2.165784 5 C s
203 -2.007156 7 C dzz 198 -1.994842 7 C dxx
Vector 381 Occ=0.000000D+00 E= 9.052638D+00
MO Center= 3.5D-02, 5.5D-01, -1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.826588 8 C s 242 -5.568760 9 C s
126 3.955496 5 C s 155 -3.535680 6 C s
122 3.078387 5 C s 238 -3.074159 9 C s
151 -2.790444 6 C s 209 2.536944 8 C s
188 2.501630 7 C s 97 2.414079 4 C s
Vector 382 Occ=0.000000D+00 E= 9.169557D+00
MO Center= 5.8D-02, 1.1D+00, -3.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.416455 6 C s 126 -7.008120 5 C s
97 6.851297 4 C s 242 -6.572266 9 C s
184 -5.242436 7 C s 213 5.132587 8 C s
151 3.271513 6 C s 238 -2.658982 9 C s
122 -2.615651 5 C s 93 2.142930 4 C s
Vector 383 Occ=0.000000D+00 E= 1.282491D+01
MO Center= -1.5D+00, 3.7D-01, -1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.963364 2 N s 35 6.388160 2 N s
47 -3.055938 2 N dxx 52 -3.055747 2 N dzz
50 -3.026361 2 N dyy 271 -2.671531 10 N s
53 -2.515871 2 N dxx 56 -2.524262 2 N dyy
58 -2.513673 2 N dzz 267 -2.258936 10 N s
Vector 384 Occ=0.000000D+00 E= 1.285361D+01
MO Center= 6.6D-01, -1.4D+00, 8.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.677365 10 N s 267 6.263214 10 N s
279 -3.052152 10 N dxx 282 -3.039366 10 N dyy
284 -3.052308 10 N dzz 285 -2.624734 10 N dxx
290 -2.621142 10 N dzz 288 -2.551359 10 N dyy
39 2.340300 2 N s 35 2.278575 2 N s
Vector 385 Occ=0.000000D+00 E= 1.793692D+01
MO Center= -3.3D-01, -7.4D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.544580 10 N s 43 5.414768 2 N s
6 3.975957 1 O s 335 3.893499 13 O s
10 3.809970 1 O s 296 3.783333 11 O s
339 3.799898 13 O s 300 3.585374 11 O s
343 -3.253752 13 O s 64 3.217960 3 O s
Vector 386 Occ=0.000000D+00 E= 1.794160D+01
MO Center= -5.9D-01, -5.8D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.905267 2 N s 275 -5.530943 10 N s
159 5.127686 6 C s 130 -4.587081 5 C s
64 4.232206 3 O s 68 4.160094 3 O s
188 3.999588 7 C s 133 -3.979633 5 C pz
131 -3.873868 5 C px 72 -3.762027 3 O s
Vector 387 Occ=0.000000D+00 E= 1.802973D+01
MO Center= 1.8D+00, 2.5D-01, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.138241 14 O s 364 7.007072 14 O s
376 -3.159895 14 O dxx 381 -3.157641 14 O dzz
379 -3.123115 14 O dyy 343 2.841719 13 O s
385 -2.784099 14 O dyy 382 -2.766702 14 O dxx
387 -2.771461 14 O dzz 339 -2.596944 13 O s
Vector 388 Occ=0.000000D+00 E= 1.812383D+01
MO Center= -2.1D+00, 5.7D-01, -2.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.385355 1 O s 72 -7.234651 3 O s
68 5.989594 3 O s 10 -5.954504 1 O s
45 -5.841590 2 N py 6 -5.152031 1 O s
64 5.162795 3 O s 18 2.325394 1 O dxx
21 2.327308 1 O dyy 23 2.326349 1 O dzz
Vector 389 Occ=0.000000D+00 E= 1.814878D+01
MO Center= 1.3D+00, -2.0D+00, 1.6D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.529685 11 O s 343 -7.345660 13 O s
300 -6.403573 11 O s 339 5.927029 13 O s
296 -5.390373 11 O s 335 4.763109 13 O s
276 -3.627178 10 N px 278 -3.535065 10 N pz
277 -3.377141 10 N py 308 2.460593 11 O dxx
Vector 390 Occ=0.000000D+00 E= 3.502135D+01
MO Center= 2.4D-01, 1.2D+00, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.899397 6 C s 151 4.515356 6 C s
147 -3.132395 6 C s 242 3.075829 9 C s
122 2.964510 5 C s 97 2.778222 4 C s
238 2.695892 9 C s 213 2.588637 8 C s
43 -2.460658 2 N s 130 2.200918 5 C s
Vector 391 Occ=0.000000D+00 E= 3.596454D+01
MO Center= -8.2D-02, 1.3D+00, -2.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.384537 5 C s 155 -5.443119 6 C s
122 4.742801 5 C s 118 -3.637955 5 C s
188 3.095522 7 C s 159 3.031498 6 C s
130 -2.980305 5 C s 213 2.822288 8 C s
143 -2.438958 5 C dyy 133 -2.303661 5 C pz
Vector 392 Occ=0.000000D+00 E= 3.602429D+01
MO Center= 5.3D-01, 7.8D-01, 4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.187523 7 C s 97 5.667409 4 C s
180 4.180002 7 C s 126 -3.527588 5 C s
176 -3.307847 7 C s 213 3.085621 8 C s
209 2.453238 8 C s 198 -2.304960 7 C dxx
203 -2.292889 7 C dzz 275 -2.280937 10 N s
Vector 393 Occ=0.000000D+00 E= 3.620635D+01
MO Center= 3.6D-01, 4.5D-01, 3.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.945533 8 C s 184 -6.592391 7 C s
97 6.296683 4 C s 242 -4.120137 9 C s
238 3.403800 9 C s 180 -3.115449 7 C s
151 -3.091899 6 C s 176 2.817586 7 C s
93 2.534770 4 C s 201 2.314480 7 C dyy
Vector 394 Occ=0.000000D+00 E= 3.637180D+01
MO Center= -1.7D-01, 7.1D-02, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.543793 4 C s 213 -6.986845 8 C s
93 4.116215 4 C s 209 -3.719061 8 C s
43 -3.488811 2 N s 89 -3.360287 4 C s
205 3.167002 8 C s 230 2.772069 8 C dyy
111 -2.537819 4 C dxx 116 -2.546038 4 C dzz
Vector 395 Occ=0.000000D+00 E= 3.663589D+01
MO Center= 7.9D-03, 2.7D-01, -1.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.777015 9 C s 242 4.695152 9 C s
213 -4.605805 8 C s 184 4.398970 7 C s
151 -3.852621 6 C s 155 -3.636216 6 C s
234 -3.412645 9 C s 126 3.070215 5 C s
97 -2.871720 4 C s 147 2.249595 6 C s
Vector 396 Occ=0.000000D+00 E= 5.102738D+01
MO Center= -1.2D+00, 8.3D-02, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.339329 2 N s 35 4.744401 2 N s
271 -4.142760 10 N s 31 -3.929444 2 N s
267 -2.623767 10 N s 53 -2.447480 2 N dxx
58 -2.445635 2 N dzz 30 2.314241 2 N s
56 -2.324908 2 N dyy 47 -2.311445 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.127712D+01
MO Center= 3.2D-01, -1.1D+00, 4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.976002 10 N s 267 4.668697 10 N s
39 4.030427 2 N s 263 -3.949240 10 N s
35 2.653737 2 N s 285 -2.566488 10 N dxx
290 -2.568442 10 N dzz 288 -2.426436 10 N dyy
262 2.318565 10 N s 279 -2.325833 10 N dxx
Vector 398 Occ=0.000000D+00 E= 6.776427D+01
MO Center= -2.1D+00, 5.8D-01, -2.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.496171 2 N s 10 5.197097 1 O s
14 -5.137606 1 O s 68 5.084699 3 O s
72 -4.901743 3 O s 130 -4.757746 5 C s
188 4.162127 7 C s 133 -3.833784 5 C pz
131 -3.724825 5 C px 6 3.689747 1 O s
Vector 399 Occ=0.000000D+00 E= 6.792919D+01
MO Center= 8.4D-01, -2.3D+00, 1.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.929687 10 N s 343 -6.637712 13 O s
339 6.117749 13 O s 159 -5.397873 6 C s
335 4.072496 13 O s 300 3.838605 11 O s
130 3.640556 5 C s 331 -3.463740 13 O s
101 3.341338 4 C s 133 3.246405 5 C pz
Vector 400 Occ=0.000000D+00 E= 6.833627D+01
MO Center= 1.7D+00, 4.3D-01, 1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.233014 14 O s 364 4.783818 14 O s
360 -4.156105 14 O s 382 -2.609035 14 O dxx
385 -2.617513 14 O dyy 387 -2.619669 14 O dzz
359 2.565325 14 O s 376 -2.296228 14 O dxx
381 -2.293879 14 O dzz 379 -2.271715 14 O dyy
Vector 401 Occ=0.000000D+00 E= 6.843052D+01
MO Center= -1.9D+00, 4.2D-01, -2.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.149410 1 O s 72 -7.905529 3 O s
45 -6.529821 2 N py 68 5.994738 3 O s
10 -5.957684 1 O s 6 -3.453321 1 O s
64 3.458517 3 O s 2 2.986072 1 O s
60 -2.996525 3 O s 343 -2.509535 13 O s
Vector 402 Occ=0.000000D+00 E= 6.868107D+01
MO Center= 1.5D+00, -1.7D+00, 1.7D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.988435 11 O s 300 -7.407611 11 O s
343 -7.349296 13 O s 339 5.261975 13 O s
276 -4.386430 10 N px 278 -4.340118 10 N pz
296 -3.971728 11 O s 292 3.507881 11 O s
277 -3.395616 10 N py 368 -2.758555 14 O s
center of mass
--------------
x = 0.00246690 y = -0.04580116 z = 0.00697298
moments of inertia (a.u.)
------------------
3017.075258352696 446.072661244493 -1478.445061226982
446.072661244493 2980.399426801887 606.961595426329
-1478.445061226982 606.961595426329 2737.142505485854
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.350532 -0.581064 -0.581064 0.811595
1 0 1 0 -1.199072 1.049268 1.049268 -3.297607
1 0 0 1 -0.257231 -0.717085 -0.717085 1.176940
2 2 0 0 -69.793371 -377.323679 -377.323679 684.853988
2 1 1 0 -0.350848 112.345122 112.345122 -225.041093
2 1 0 1 -15.177812 -382.470514 -382.470514 749.763217
2 0 2 0 -79.939382 -395.712754 -395.712754 711.486125
2 0 1 1 1.960387 154.646366 154.646366 -307.332345
2 0 0 2 -71.816435 -449.235137 -449.235137 826.653838
Line search:
step= 1.00 grad=-1.2D-02 hess= 3.2D-02 energy= -716.087789 mode=bracket
new step= 0.19 predicted energy= -716.109198
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.15591685 1.69703189 -2.45532134
2 N 7.0000 -1.80037118 0.62145037 -1.97397102
3 O 8.0000 -2.25296229 -0.46554209 -2.35142327
4 C 6.0000 -0.79661430 0.64645595 -0.90876029
5 C 6.0000 -0.25110388 1.89591056 -0.44798284
6 C 6.0000 0.69468554 2.00251552 0.54769751
7 C 6.0000 1.11873162 0.75646186 1.11738145
8 C 6.0000 0.54528833 -0.50872861 0.62918396
9 C 6.0000 -0.41253129 -0.55067938 -0.38541312
10 N 7.0000 0.96559352 -1.70533986 1.19036231
11 O 8.0000 1.87120284 -1.60888674 2.14337153
12 H 1.0000 2.05376779 -0.44479877 2.22599619
13 O 8.0000 0.56419691 -2.81709641 0.86897951
14 O 8.0000 2.00432721 0.68862450 2.06440703
15 H 1.0000 -0.60943344 2.80307420 -0.91491686
16 H 1.0000 -0.82336203 -1.47876677 -0.73337580
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 766.3112234295
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.7843257513 -2.4624132388 1.0680547235
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.82137E-07
Largest S eigenvalue : 9.39213E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.82D-07 1.46D-06 2.05D-06 5.59D-06 9.39D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 4299.8
Time prior to 1st pass: 4299.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.0777363765 -1.48D+03 1.94D-03 2.57D-01 4334.1
d= 0,ls=0.0,diis 2 -716.1076820712 -2.99D-02 4.72D-04 2.32D-02 4368.2
d= 0,ls=0.0,diis 3 -716.1035992342 4.08D-03 3.41D-04 6.74D-02 4404.3
d= 0,ls=0.0,diis 4 -716.1095638920 -5.96D-03 8.61D-05 1.68D-03 4438.6
d= 0,ls=0.0,diis 5 -716.1097067159 -1.43D-04 3.98D-05 4.29D-04 4473.1
d= 0,ls=0.0,diis 6 -716.1097470863 -4.04D-05 1.70D-05 6.48D-05 4507.6
d= 0,ls=0.0,diis 7 -716.1097518897 -4.80D-06 7.80D-06 1.75D-05 4541.3
d= 0,ls=0.0,diis 8 -716.1097535622 -1.67D-06 2.59D-06 1.04D-06 4576.0
d= 0,ls=0.0,diis 9 -716.1097536728 -1.11D-07 9.27D-07 1.53D-07 4610.4
Total DFT energy = -716.109753672803
One electron energy = -2512.020978161968
Coulomb energy = 1120.152305671444
Exchange-Corr. energy = -90.552304611821
Nuclear repulsion energy = 766.311223429542
Numeric. integr. density = 93.999975448074
Total iterative time = 310.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.906568D+01
MO Center= 1.9D+00, -1.6D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552713 11 O s 292 0.463154 11 O s
304 -0.053643 11 O s 300 0.045778 11 O s
275 0.032643 10 N s
Vector 2 Occ=2.000000D+00 E=-1.906202D+01
MO Center= 5.6D-01, -2.8D+00, 8.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552701 13 O s 331 0.463237 13 O s
343 -0.057656 13 O s 339 0.046296 13 O s
275 0.041543 10 N s 159 -0.028141 6 C s
Vector 3 Occ=2.000000D+00 E=-1.904629D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552694 1 O s 2 0.463248 1 O s
14 -0.056867 1 O s 10 0.044488 1 O s
43 0.042262 2 N s 45 0.029005 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904377D+01
MO Center= -2.3D+00, -4.7D-01, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552696 3 O s 60 0.463248 3 O s
72 -0.055351 3 O s 68 0.044952 3 O s
43 0.041508 2 N s 45 -0.027365 2 N py
159 0.027387 6 C s 101 -0.025804 4 C s
Vector 5 Occ=2.000000D+00 E=-1.901378D+01
MO Center= 2.0D+00, 6.9D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552701 14 O s 360 0.463203 14 O s
368 0.044760 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444517D+01
MO Center= 9.7D-01, -1.7D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559273 10 N s 263 0.457648 10 N s
271 0.052379 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443704D+01
MO Center= -1.8D+00, 6.2D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559270 2 N s 31 0.457690 2 N s
39 0.050612 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013750D+01
MO Center= 1.1D+00, 7.6D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565276 7 C s 176 0.452900 7 C s
184 0.057703 7 C s 180 0.032854 7 C s
Vector 9 Occ=2.000000D+00 E=-1.012116D+01
MO Center= 5.5D-01, -5.1D-01, 6.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565188 8 C s 205 0.452505 8 C s
213 0.074732 8 C s 209 0.029997 8 C s
230 -0.025325 8 C dyy
Vector 10 Occ=2.000000D+00 E=-1.011214D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565176 4 C s 89 0.452548 4 C s
97 0.076033 4 C s 43 -0.035657 2 N s
93 0.030540 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008672D+01
MO Center= -4.1D-01, -5.5D-01, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565089 9 C s 234 0.452465 9 C s
238 0.047578 9 C s 155 0.028279 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005367D+01
MO Center= -2.5D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565176 5 C s 118 0.452852 5 C s
126 0.048881 5 C s 122 0.037720 5 C s
Vector 13 Occ=2.000000D+00 E=-9.992975D+00
MO Center= 6.9D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565151 6 C s 147 0.453223 6 C s
151 0.039598 6 C s 155 0.039538 6 C s
242 0.026028 9 C s
Vector 14 Occ=2.000000D+00 E=-1.115857D+00
MO Center= 1.0D+00, -2.0D+00, 1.3D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.381991 10 N s 335 0.292428 13 O s
296 0.240309 11 O s 339 0.184001 13 O s
271 0.166159 10 N s 263 -0.135931 10 N s
300 0.125826 11 O s 331 -0.100931 13 O s
275 0.091482 10 N s 262 -0.089920 10 N s
Vector 15 Occ=2.000000D+00 E=-1.111381D+00
MO Center= -2.0D+00, 6.4D-01, -2.2D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390808 2 N s 6 0.272036 1 O s
64 0.261879 3 O s 10 0.157852 1 O s
68 0.154144 3 O s 39 0.152269 2 N s
31 -0.139211 2 N s 43 0.098558 2 N s
2 -0.093220 1 O s 30 -0.092220 2 N s
Vector 16 Occ=2.000000D+00 E=-9.632526D-01
MO Center= 1.4D+00, -1.1D+00, 1.6D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.304879 11 O s 364 0.277883 14 O s
335 -0.274333 13 O s 339 -0.210844 13 O s
300 0.206184 11 O s 368 0.176962 14 O s
180 0.111078 7 C s 292 -0.102680 11 O s
269 0.099486 10 N py 331 0.094077 13 O s
Vector 17 Occ=2.000000D+00 E=-9.364438D-01
MO Center= -2.1D+00, 6.0D-01, -2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.360284 3 O s 6 0.354014 1 O s
68 -0.267988 3 O s 10 0.260835 1 O s
37 0.207684 2 N py 33 0.145810 2 N py
60 0.123443 3 O s 2 -0.121029 1 O s
59 0.079957 3 O s 1 -0.078410 1 O s
Vector 18 Occ=2.000000D+00 E=-9.152433D-01
MO Center= 1.6D+00, -2.4D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.405807 14 O s 368 0.271603 14 O s
296 -0.263913 11 O s 300 -0.181504 11 O s
335 0.171842 13 O s 180 0.141489 7 C s
360 -0.137469 14 O s 339 0.130669 13 O s
184 0.101364 7 C s 292 0.088816 11 O s
Vector 19 Occ=2.000000D+00 E=-7.728943D-01
MO Center= 1.3D-01, -3.2D-01, 1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.279668 8 C s 238 0.235222 9 C s
93 0.210159 4 C s 267 0.120942 10 N s
335 -0.120159 13 O s 122 0.110784 5 C s
269 0.110919 10 N py 296 -0.107497 11 O s
213 0.106387 8 C s 205 -0.105635 8 C s
Vector 20 Occ=2.000000D+00 E=-7.195192D-01
MO Center= -1.9D-01, -1.7D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.275781 4 C s 209 -0.181105 8 C s
267 -0.177498 10 N s 296 0.145237 11 O s
122 0.132412 5 C s 335 0.131881 13 O s
43 -0.129730 2 N s 269 -0.129331 10 N py
300 0.123309 11 O s 271 -0.121645 10 N s
Vector 21 Occ=2.000000D+00 E=-6.386135D-01
MO Center= -8.8D-02, 9.1D-01, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.248039 6 C s 122 0.213302 5 C s
180 0.194527 7 C s 35 -0.166798 2 N s
64 0.123900 3 O s 68 0.110504 3 O s
6 0.105129 1 O s 39 -0.103878 2 N s
155 0.101205 6 C s 267 -0.097744 10 N s
Vector 22 Occ=2.000000D+00 E=-6.072565D-01
MO Center= -1.3D-01, -7.9D-02, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.320226 9 C s 267 -0.194595 10 N s
122 -0.163984 5 C s 35 -0.141701 2 N s
296 0.135162 11 O s 242 0.124154 9 C s
300 0.117992 11 O s 6 0.116268 1 O s
234 -0.116755 9 C s 151 -0.113651 6 C s
Vector 23 Occ=2.000000D+00 E=-5.419225D-01
MO Center= 1.8D-01, 7.5D-01, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.295671 7 C s 122 -0.253238 5 C s
35 0.173333 2 N s 364 -0.136457 14 O s
126 -0.132291 5 C s 64 -0.123876 3 O s
68 -0.124491 3 O s 211 0.117876 8 C py
368 -0.109627 14 O s 176 -0.099947 7 C s
Vector 24 Occ=2.000000D+00 E=-5.254040D-01
MO Center= 1.0D+00, -1.0D+00, 1.2D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -0.202436 10 N s 130 0.186555 5 C s
335 0.178909 13 O s 339 0.175844 13 O s
159 -0.152168 6 C s 188 -0.152694 7 C s
101 0.149932 4 C s 296 0.138380 11 O s
209 0.136693 8 C s 275 -0.133585 10 N s
Vector 25 Occ=2.000000D+00 E=-4.688779D-01
MO Center= -3.6D-01, 1.8D-01, -4.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.202894 6 C s 35 0.183048 2 N s
68 -0.182556 3 O s 64 -0.170736 3 O s
93 -0.161579 4 C s 10 -0.149821 1 O s
6 -0.142627 1 O s 182 0.130631 7 C py
339 -0.115099 13 O s 238 0.109846 9 C s
Vector 26 Occ=2.000000D+00 E=-4.477144D-01
MO Center= -7.7D-01, 4.0D-01, -8.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.194946 1 O s 6 0.177065 1 O s
151 0.163987 6 C s 8 0.144921 1 O py
68 0.129146 3 O s 66 -0.126945 3 O py
38 0.126171 2 N pz 159 0.125013 6 C s
35 -0.121896 2 N s 36 0.116800 2 N px
Vector 27 Occ=2.000000D+00 E=-4.291202D-01
MO Center= 9.2D-01, -1.7D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.235785 10 N px 270 -0.221818 10 N pz
264 0.154305 10 N px 272 0.151538 10 N px
266 -0.145165 10 N pz 274 -0.142570 10 N pz
336 0.133245 13 O px 338 -0.125279 13 O pz
297 0.116230 11 O px 299 -0.109451 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.209789D-01
MO Center= 1.6D-01, -1.5D+00, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.249497 13 O s 335 0.202581 13 O s
337 -0.199512 13 O py 269 0.175847 10 N py
333 -0.140105 13 O py 68 -0.137208 3 O s
341 -0.130040 13 O py 300 -0.125842 11 O s
159 -0.125088 6 C s 64 -0.122929 3 O s
Vector 29 Occ=2.000000D+00 E=-4.188020D-01
MO Center= -1.8D+00, 5.5D-01, -2.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.240585 2 N px 38 -0.226287 2 N pz
32 0.157604 2 N px 40 0.153538 2 N px
34 -0.148239 2 N pz 42 -0.144378 2 N pz
7 0.131040 1 O px 65 0.128311 3 O px
9 -0.123299 1 O pz 67 -0.120525 3 O pz
Vector 30 Occ=2.000000D+00 E=-4.154501D-01
MO Center= -3.8D-01, -2.3D-01, -3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -0.147043 13 O s 10 0.143339 1 O s
68 -0.138981 3 O s 37 -0.137604 2 N py
337 0.124036 13 O py 6 0.122597 1 O s
240 0.119234 9 C py 64 -0.118066 3 O s
45 0.107486 2 N py 335 -0.107141 13 O s
Vector 31 Occ=2.000000D+00 E=-3.919620D-01
MO Center= -1.0D+00, 6.8D-01, -1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.184529 2 N py 10 0.177599 1 O s
8 0.159301 1 O py 68 -0.155581 3 O s
6 0.135014 1 O s 209 0.123057 8 C s
33 -0.120055 2 N py 64 -0.120224 3 O s
93 -0.118701 4 C s 4 0.112560 1 O py
Vector 32 Occ=2.000000D+00 E=-3.869912D-01
MO Center= 6.5D-01, 9.0D-02, 6.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.151592 11 O s 296 0.144649 11 O s
93 0.133726 4 C s 366 0.133681 14 O py
367 -0.128668 14 O pz 365 -0.109051 14 O px
213 -0.107761 8 C s 66 0.102262 3 O py
370 0.097414 14 O py 68 -0.095127 3 O s
Vector 33 Occ=2.000000D+00 E=-3.664243D-01
MO Center= 4.1D-01, 4.2D-02, 4.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.156603 14 O s 364 0.147929 14 O s
130 -0.125105 5 C s 182 0.117997 7 C py
180 -0.115126 7 C s 365 0.112472 14 O px
367 0.112198 14 O pz 399 -0.110982 16 H s
239 0.110283 9 C px 241 0.110825 9 C pz
Vector 34 Occ=2.000000D+00 E=-3.067859D-01
MO Center= -5.7D-02, 4.2D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.201331 4 C py 240 -0.184057 9 C py
124 -0.152439 5 C py 91 0.139750 4 C py
236 -0.130750 9 C py 99 0.114055 4 C py
399 0.114492 16 H s 120 -0.109418 5 C py
244 -0.106808 9 C py 398 0.103824 16 H s
Vector 35 Occ=2.000000D+00 E=-2.897241D-01
MO Center= 1.2D+00, 3.8D-01, 1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.189571 14 O px 367 -0.178477 14 O pz
369 0.165462 14 O px 181 0.156129 7 C px
371 -0.155791 14 O pz 183 -0.147048 7 C pz
361 0.129088 14 O px 363 -0.121532 14 O pz
177 0.101837 7 C px 179 -0.095903 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.786364D-01
MO Center= 1.3D+00, -4.9D-01, 1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.232064 11 O py 302 0.195684 11 O py
294 0.160033 11 O py 368 -0.157951 14 O s
275 -0.136145 10 N s 365 -0.133322 14 O px
367 -0.133866 14 O pz 364 -0.126375 14 O s
300 -0.123344 11 O s 304 0.120553 11 O s
Vector 37 Occ=2.000000D+00 E=-2.633829D-01
MO Center= 1.8D-01, 1.5D+00, 4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 0.175212 15 H s 124 0.172832 5 C py
125 -0.142026 5 C pz 388 0.141639 15 H s
120 0.119809 5 C py 123 -0.118131 5 C px
154 0.117048 6 C pz 159 0.113809 6 C s
188 0.111189 7 C s 152 0.107537 6 C px
Vector 38 Occ=2.000000D+00 E=-2.405536D-01
MO Center= 5.9D-01, -3.9D-01, 6.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.168048 11 O px 299 -0.158142 11 O pz
301 0.154681 11 O px 303 -0.145556 11 O pz
239 -0.124746 9 C px 94 -0.118538 4 C px
241 0.117318 9 C pz 365 0.116258 14 O px
293 0.115199 11 O px 96 0.111437 4 C pz
Vector 39 Occ=2.000000D+00 E=-2.198535D-01
MO Center= 9.9D-01, -1.3D+00, 1.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.200089 11 O px 299 -0.188056 11 O pz
301 0.186128 11 O px 336 -0.181845 13 O px
303 -0.174918 11 O pz 338 0.171792 13 O pz
340 -0.163301 13 O px 342 0.154313 13 O pz
293 0.137181 11 O px 295 -0.128924 11 O pz
Vector 40 Occ=2.000000D+00 E=-2.144591D-01
MO Center= 4.6D-01, -2.1D+00, 6.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 0.256805 13 O pz 342 0.238835 13 O pz
336 0.226683 13 O px 340 0.211250 13 O px
334 0.179468 13 O pz 337 -0.174250 13 O py
332 0.158582 13 O px 341 -0.156981 13 O py
333 -0.119825 13 O py 275 0.109502 10 N s
Vector 41 Occ=2.000000D+00 E=-2.048140D-01
MO Center= -1.7D+00, 2.1D-01, -1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.206568 3 O pz 43 -0.189271 2 N s
65 0.189234 3 O px 71 0.189455 3 O pz
9 0.182285 1 O pz 7 0.174261 1 O px
69 0.172407 3 O px 13 0.161753 1 O pz
11 0.156330 1 O px 63 0.145565 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.042487D-01
MO Center= -2.2D+00, 5.8D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.234120 3 O px 7 0.224329 1 O px
67 0.220043 3 O pz 69 -0.213147 3 O px
9 -0.210798 1 O pz 11 0.203176 1 O px
71 0.200327 3 O pz 13 -0.190921 1 O pz
61 -0.160862 3 O px 3 0.153977 1 O px
Vector 43 Occ=2.000000D+00 E=-1.832668D-01
MO Center= -1.5D+00, 6.1D-01, -1.7D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.257950 6 C s 101 -0.227357 4 C s
130 -0.225924 5 C s 188 0.213674 7 C s
8 0.198275 1 O py 133 -0.191229 5 C pz
66 0.189935 3 O py 131 -0.189727 5 C px
7 0.181872 1 O px 9 0.174518 1 O pz
Vector 44 Occ=2.000000D+00 E=-1.710046D-01
MO Center= 1.0D+00, 6.5D-02, 1.1D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.294625 14 O py 370 0.242546 14 O py
298 0.228454 11 O py 362 0.204533 14 O py
302 0.185575 11 O py 159 0.170751 6 C s
188 0.164685 7 C s 130 -0.160783 5 C s
294 0.159010 11 O py 101 -0.144859 4 C s
Vector 45 Occ=2.000000D+00 E=-1.511919D-01
MO Center= 1.6D-01, 1.6D-01, 1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.170973 8 C px 212 -0.160774 8 C pz
214 0.151176 8 C px 123 -0.144458 5 C px
216 -0.142290 8 C pz 125 0.135949 5 C pz
127 -0.114667 5 C px 336 -0.114045 13 O px
206 0.111698 8 C px 340 -0.110535 13 O px
Vector 46 Occ=2.000000D+00 E=-1.071046D-01
MO Center= 3.7D-01, 7.7D-01, 3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.138764 6 C px 365 -0.137520 14 O px
369 -0.134614 14 O px 154 -0.130463 6 C pz
367 0.129539 14 O pz 371 0.126770 14 O pz
239 -0.114450 9 C px 156 0.111034 6 C px
241 0.107585 9 C pz 243 -0.107499 9 C px
Vector 47 Occ=2.000000D+00 E=-4.353571D-02
MO Center= 7.5D-01, 2.1D+00, 6.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.346954 6 C s 153 0.269937 6 C py
151 0.235905 6 C s 157 0.235870 6 C py
149 0.191212 6 C py 152 0.109780 6 C px
122 -0.104784 5 C s 180 -0.103671 7 C s
126 -0.099634 5 C s 159 0.097589 6 C s
Vector 48 Occ=0.000000D+00 E=-5.384105D-04
MO Center= 1.7D-01, -9.2D-01, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.229988 10 N px 274 -0.216531 10 N pz
268 0.205974 10 N px 270 -0.193847 10 N pz
340 -0.158709 13 O px 342 0.149380 13 O pz
336 -0.143688 13 O px 264 0.137448 10 N px
338 0.135223 13 O pz 301 -0.133573 11 O px
Vector 49 Occ=0.000000D+00 E= 3.157307D-02
MO Center= -8.0D-01, 5.2D-01, -9.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.241068 2 N px 42 -0.226604 2 N pz
36 0.206281 2 N px 38 -0.193930 2 N pz
69 -0.153699 3 O px 185 0.153522 7 C px
11 -0.151011 1 O px 71 0.144499 3 O pz
187 -0.144532 7 C pz 13 0.141941 1 O pz
Vector 50 Occ=0.000000D+00 E= 1.036436D-01
MO Center= -3.8D-01, -1.4D+00, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.877363 16 H s 248 3.794527 9 C py
275 -3.110235 10 N s 219 -2.791883 8 C py
130 -2.540440 5 C s 43 -2.286895 2 N s
101 -1.837479 4 C s 247 1.714846 9 C px
159 1.687924 6 C s 190 1.619584 7 C py
Vector 51 Occ=0.000000D+00 E= 1.186578D-01
MO Center= -7.9D-02, 2.3D+00, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.453247 15 H s 133 4.274099 5 C pz
132 -3.927827 5 C py 131 3.669856 5 C px
159 -3.280121 6 C s 248 -2.629249 9 C py
101 2.511167 4 C s 323 -2.390290 12 H s
43 -2.273847 2 N s 188 -2.220574 7 C s
Vector 52 Occ=0.000000D+00 E= 1.251414D-01
MO Center= 8.1D-01, -7.1D-01, 9.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.936261 16 H s 248 3.435674 9 C py
391 -3.445129 15 H s 323 -2.782246 12 H s
159 2.713293 6 C s 133 -2.463717 5 C pz
188 2.448626 7 C s 131 -2.169409 5 C px
101 -2.140226 4 C s 130 -2.117031 5 C s
Vector 53 Occ=0.000000D+00 E= 1.288316D-01
MO Center= 3.5D-01, 3.1D-01, 3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.607003 8 C px 220 -0.572304 8 C pz
247 -0.458296 9 C px 249 0.430266 9 C pz
131 0.363036 5 C px 133 -0.336702 5 C pz
160 -0.309287 6 C px 214 0.309161 8 C px
162 0.293083 6 C pz 216 -0.290865 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.370722D-01
MO Center= -1.8D-01, 6.5D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.896040 4 C px 104 -0.835717 4 C pz
247 -0.640310 9 C px 249 0.597088 9 C pz
131 -0.421414 5 C px 133 0.392673 5 C pz
44 -0.318203 2 N px 98 0.303923 4 C px
46 0.298504 2 N pz 100 -0.284975 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.523543D-01
MO Center= -2.9D-01, -1.9D-03, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.779503 2 N s 275 6.595223 10 N s
130 -5.460944 5 C s 101 -4.873756 4 C s
104 3.556731 4 C pz 102 3.313278 4 C px
246 -3.135630 9 C s 401 3.120170 16 H s
219 2.873892 8 C py 217 -2.486700 8 C s
Vector 56 Occ=0.000000D+00 E= 1.569267D-01
MO Center= -1.1D-01, -4.2D-01, -6.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.598597 10 N s 219 5.281569 8 C py
104 -4.417480 4 C pz 159 -4.415056 6 C s
102 -3.907531 4 C px 220 -3.855357 8 C pz
43 -3.404135 2 N s 218 -3.147549 8 C px
101 2.885803 4 C s 323 2.880869 12 H s
Vector 57 Occ=0.000000D+00 E= 1.676437D-01
MO Center= -1.5D-01, -3.3D-02, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.543706 9 C px 249 -0.507137 9 C pz
189 0.390656 7 C px 191 -0.362310 7 C pz
131 0.263493 5 C px 133 -0.241544 5 C pz
243 -0.207779 9 C px 245 0.195731 9 C pz
160 -0.169374 6 C px 162 0.165711 6 C pz
Vector 58 Occ=0.000000D+00 E= 1.739871D-01
MO Center= 1.4D+00, 9.4D-01, 1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.672532 6 C s 130 -3.940960 5 C s
191 -3.436368 7 C pz 101 -3.205470 4 C s
219 -3.185621 8 C py 189 -3.025974 7 C px
103 -2.921515 4 C py 372 2.919620 14 O s
14 -2.709031 1 O s 188 2.506515 7 C s
Vector 59 Occ=0.000000D+00 E= 1.975958D-01
MO Center= 1.7D-01, 4.7D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.121477 8 C px 220 -1.064756 8 C pz
102 -0.724085 4 C px 104 0.649134 4 C pz
189 0.524072 7 C px 191 -0.506435 7 C pz
276 -0.483152 10 N px 278 0.456419 10 N pz
247 -0.406246 9 C px 249 0.393310 9 C pz
Vector 60 Occ=0.000000D+00 E= 1.997670D-01
MO Center= 2.2D-01, 8.7D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.015732 9 C px 249 -0.954433 9 C pz
102 -0.509891 4 C px 160 -0.475945 6 C px
104 0.471740 4 C pz 189 -0.451085 7 C px
162 0.443348 6 C pz 191 0.421146 7 C pz
218 0.251019 8 C px 220 -0.234075 8 C pz
Vector 61 Occ=0.000000D+00 E= 2.011520D-01
MO Center= -3.5D-01, 4.3D-01, -4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.294126 2 N s 343 -4.058507 13 O s
130 3.976658 5 C s 72 -3.900789 3 O s
14 -3.876739 1 O s 101 3.676557 4 C s
275 3.315159 10 N s 277 -3.165397 10 N py
159 -3.077102 6 C s 401 -2.952212 16 H s
Vector 62 Occ=0.000000D+00 E= 2.072098D-01
MO Center= 2.5D-01, 1.1D+00, 1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.374958 6 C s 130 -13.438131 5 C s
101 -12.516317 4 C s 43 9.834474 2 N s
275 -9.798958 10 N s 188 9.744670 7 C s
131 -7.632857 5 C px 133 -7.639000 5 C pz
103 -7.548123 4 C py 162 -7.567072 6 C pz
Vector 63 Occ=0.000000D+00 E= 2.100113D-01
MO Center= -1.0D-01, -8.7D-01, -2.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.000238 2 N s 401 -5.266823 16 H s
104 4.810265 4 C pz 247 -4.642943 9 C px
249 -4.628260 9 C pz 102 4.418681 4 C px
130 4.007236 5 C s 190 -3.661544 7 C py
248 -3.218963 9 C py 220 2.883404 8 C pz
Vector 64 Occ=0.000000D+00 E= 2.165802D-01
MO Center= -7.8D-01, -1.1D+00, -7.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.874355 9 C py 275 -8.315366 10 N s
159 6.733479 6 C s 219 -6.609599 8 C py
401 6.182360 16 H s 101 -5.901380 4 C s
130 -5.490452 5 C s 103 -5.144369 4 C py
220 4.973984 8 C pz 218 4.085802 8 C px
Vector 65 Occ=0.000000D+00 E= 2.327355D-01
MO Center= -3.3D-01, 2.2D+00, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 10.248517 5 C pz 159 -10.128369 6 C s
131 9.280882 5 C px 188 -9.209015 7 C s
101 8.466766 4 C s 391 8.357226 15 H s
43 -6.943923 2 N s 130 6.933145 5 C s
190 -5.803234 7 C py 162 4.661418 6 C pz
Vector 66 Occ=0.000000D+00 E= 2.396960D-01
MO Center= 4.1D-02, 8.4D-01, -3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.466649 4 C px 104 -2.333186 4 C pz
218 -2.316021 8 C px 189 2.250894 7 C px
220 2.170247 8 C pz 191 -2.113475 7 C pz
131 -1.820060 5 C px 133 1.712753 5 C pz
44 -0.591834 2 N px 46 0.560000 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.433643D-01
MO Center= 1.7D-01, 8.9D-01, 9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -6.689215 15 H s 132 6.581263 5 C py
275 -6.311421 10 N s 133 -5.689603 5 C pz
43 5.190402 2 N s 131 -4.767638 5 C px
103 -4.333805 4 C py 14 -4.127407 1 O s
104 3.732204 4 C pz 159 3.527959 6 C s
Vector 68 Occ=0.000000D+00 E= 2.470670D-01
MO Center= 1.1D-01, 6.3D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.955675 9 C px 249 -2.780969 9 C pz
218 -2.437932 8 C px 220 2.281743 8 C pz
102 -2.143353 4 C px 104 2.017708 4 C pz
160 1.045670 6 C px 162 -0.965089 6 C pz
189 0.445344 7 C px 191 -0.407396 7 C pz
Vector 69 Occ=0.000000D+00 E= 2.506047D-01
MO Center= -3.5D-01, -3.9D-01, -3.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.606235 10 N s 401 -7.801884 16 H s
159 -6.644343 6 C s 248 -6.550387 9 C py
343 -5.875415 13 O s 130 5.042468 5 C s
101 4.458527 4 C s 219 4.381696 8 C py
72 -3.904862 3 O s 133 3.924000 5 C pz
Vector 70 Occ=0.000000D+00 E= 2.552868D-01
MO Center= 3.7D-01, 3.3D-01, 3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.768912 2 N s 14 -5.623751 1 O s
104 5.258748 4 C pz 102 4.830697 4 C px
132 -4.723310 5 C py 101 -4.535774 4 C s
130 -4.524741 5 C s 159 4.389335 6 C s
247 -4.293833 9 C px 249 -4.206234 9 C pz
Vector 71 Occ=0.000000D+00 E= 2.597469D-01
MO Center= 8.2D-01, 4.5D-01, 8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.789266 11 O s 188 6.211696 7 C s
130 -6.015615 5 C s 159 5.717739 6 C s
162 -4.714582 6 C pz 101 -4.663346 4 C s
160 -4.155809 6 C px 276 -3.634500 10 N px
278 -3.643198 10 N pz 43 3.519230 2 N s
Vector 72 Occ=0.000000D+00 E= 2.639329D-01
MO Center= 4.7D-01, 1.1D+00, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.740453 8 C px 189 -5.394784 7 C px
220 -5.371094 8 C pz 102 5.325487 4 C px
191 5.060213 7 C pz 104 -5.007413 4 C pz
247 -4.834866 9 C px 131 -4.622100 5 C px
249 4.529497 9 C pz 160 4.479000 6 C px
Vector 73 Occ=0.000000D+00 E= 2.686611D-01
MO Center= -1.1D-02, -1.7D-01, 5.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.801703 10 N s 43 16.912888 2 N s
219 10.130945 8 C py 130 -8.234494 5 C s
101 -7.108612 4 C s 133 -6.948296 5 C pz
104 6.581273 4 C pz 131 -6.573454 5 C px
102 6.136786 4 C px 188 5.024238 7 C s
Vector 74 Occ=0.000000D+00 E= 2.756864D-01
MO Center= -1.4D-01, 1.9D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.930370 2 N s 190 7.964765 7 C py
101 -6.490075 4 C s 130 -6.178534 5 C s
72 -5.945302 3 O s 45 -5.105275 2 N py
219 -5.126119 8 C py 159 4.828682 6 C s
277 4.515800 10 N py 249 4.155502 9 C pz
Vector 75 Occ=0.000000D+00 E= 2.783309D-01
MO Center= -2.0D-01, -2.4D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.608829 4 C px 104 -1.455383 4 C pz
218 1.356325 8 C px 220 -1.296661 8 C pz
44 -0.985656 2 N px 46 0.917956 2 N pz
247 -0.873744 9 C px 249 0.866651 9 C pz
276 -0.785490 10 N px 278 0.761229 10 N pz
Vector 76 Occ=0.000000D+00 E= 2.846027D-01
MO Center= -5.0D-01, 2.8D-02, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -11.707353 4 C py 130 -11.058896 5 C s
45 10.660423 2 N py 248 9.266420 9 C py
14 -8.046191 1 O s 101 -7.089042 4 C s
72 6.926538 3 O s 188 6.809928 7 C s
159 6.347013 6 C s 104 4.917025 4 C pz
Vector 77 Occ=0.000000D+00 E= 2.880094D-01
MO Center= 2.2D-01, -1.8D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.951990 10 N s 159 -11.467788 6 C s
43 -11.261428 2 N s 104 -9.657035 4 C pz
304 -9.524869 11 O s 133 8.879780 5 C pz
102 -8.726506 4 C px 131 8.744638 5 C px
101 8.211089 4 C s 220 -8.191217 8 C pz
Vector 78 Occ=0.000000D+00 E= 2.991552D-01
MO Center= -2.7D-01, 5.3D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.524866 8 C py 43 -8.699092 2 N s
159 -8.482899 6 C s 275 7.512007 10 N s
190 -6.960038 7 C py 104 -6.290043 4 C pz
103 6.157307 4 C py 343 -6.120401 13 O s
14 5.691868 1 O s 102 -5.367487 4 C px
Vector 79 Occ=0.000000D+00 E= 3.072639D-01
MO Center= 1.7D-01, 1.2D+00, 6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -2.385691 6 C px 133 -2.360539 5 C pz
131 2.246275 5 C px 162 1.955542 6 C pz
104 1.812920 4 C pz 247 1.774167 9 C px
102 -1.733146 4 C px 249 -1.669386 9 C pz
189 1.357893 7 C px 220 1.220175 8 C pz
Vector 80 Occ=0.000000D+00 E= 3.079911D-01
MO Center= 1.8D-01, 8.0D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.013021 6 C s 130 21.675846 5 C s
101 19.276698 4 C s 188 -17.823490 7 C s
162 15.930978 6 C pz 43 -15.308527 2 N s
160 14.136697 6 C px 132 13.623568 5 C py
131 13.055333 5 C px 133 12.541429 5 C pz
Vector 81 Occ=0.000000D+00 E= 3.182447D-01
MO Center= -4.6D-01, 6.8D-01, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -27.890373 6 C s 130 26.388543 5 C s
188 -26.052768 7 C s 101 22.243330 4 C s
162 17.430031 6 C pz 131 16.209189 5 C px
133 16.134178 5 C pz 160 15.615778 6 C px
43 14.281806 2 N s 190 -13.479665 7 C py
Vector 82 Occ=0.000000D+00 E= 3.232264D-01
MO Center= 5.5D-01, -2.2D-01, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.263232 6 C s 275 -15.030416 10 N s
188 11.790574 7 C s 101 -10.487058 4 C s
130 -9.422080 5 C s 219 -8.653906 8 C py
133 -8.116962 5 C pz 131 -7.978589 5 C px
103 -7.059934 4 C py 304 5.668935 11 O s
Vector 83 Occ=0.000000D+00 E= 3.271743D-01
MO Center= 4.5D-02, -2.5D-01, 7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.988227 4 C px 104 -0.928504 4 C pz
305 0.891647 11 O px 307 -0.835334 11 O pz
189 -0.803530 7 C px 191 0.772975 7 C pz
15 -0.644048 1 O px 17 0.603963 1 O pz
44 -0.516456 2 N px 46 0.488227 2 N pz
Vector 84 Occ=0.000000D+00 E= 3.372598D-01
MO Center= -3.3D-01, -8.8D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.385299 4 C px 218 -3.331589 8 C px
104 -3.197115 4 C pz 220 3.137856 8 C pz
189 1.758945 7 C px 191 -1.640931 7 C pz
131 -1.590789 5 C px 133 1.384877 5 C pz
44 -1.250446 2 N px 46 1.168836 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.414299D-01
MO Center= -6.8D-02, 1.6D-01, -8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.190443 6 C s 188 21.188009 7 C s
130 -17.022783 5 C s 101 -14.776746 4 C s
131 -14.342966 5 C px 133 -14.227699 5 C pz
162 -12.286016 6 C pz 43 -11.310144 2 N s
132 -10.824061 5 C py 160 -10.665989 6 C px
Vector 86 Occ=0.000000D+00 E= 3.451060D-01
MO Center= 1.1D+00, 3.4D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.132908 5 C s 101 25.186378 4 C s
188 -25.176491 7 C s 159 -24.636397 6 C s
162 19.382493 6 C pz 160 17.398873 6 C px
131 16.120942 5 C px 133 16.121275 5 C pz
190 -15.299535 7 C py 275 -13.590459 10 N s
Vector 87 Occ=0.000000D+00 E= 3.521395D-01
MO Center= 2.3D-02, 1.2D-01, 1.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 38.456223 5 C s 159 -36.749809 6 C s
101 33.574284 4 C s 188 -33.197404 7 C s
162 24.327278 6 C pz 131 23.947486 5 C px
133 23.540333 5 C pz 160 21.569734 6 C px
132 20.292016 5 C py 190 -16.048653 7 C py
Vector 88 Occ=0.000000D+00 E= 3.632088D-01
MO Center= 7.4D-02, -3.2D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.428312 5 C s 159 -12.196770 6 C s
101 11.618218 4 C s 188 -10.166845 7 C s
133 8.224072 5 C pz 131 8.172757 5 C px
162 8.082559 6 C pz 190 -7.713752 7 C py
160 7.250777 6 C px 249 -5.294631 9 C pz
Vector 89 Occ=0.000000D+00 E= 3.699929D-01
MO Center= -6.1D-01, -4.5D-01, -6.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -2.109901 7 C px 191 1.964774 7 C pz
160 1.931078 6 C px 162 -1.794405 6 C pz
131 -1.308713 5 C px 247 1.302578 9 C px
133 1.233623 5 C pz 249 -1.180978 9 C pz
73 -1.105395 3 O px 75 1.039373 3 O pz
Vector 90 Occ=0.000000D+00 E= 3.785950D-01
MO Center= 7.7D-02, -5.3D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.545540 6 C s 132 6.898794 5 C py
162 6.615001 6 C pz 188 -6.572989 7 C s
160 5.821893 6 C px 401 5.348298 16 H s
248 4.962988 9 C py 131 4.555800 5 C px
161 -4.357475 6 C py 133 4.180499 5 C pz
Vector 91 Occ=0.000000D+00 E= 3.816331D-01
MO Center= -3.7D-01, 2.4D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.408214 5 C s 159 -20.014925 6 C s
101 19.447034 4 C s 188 -16.573775 7 C s
131 14.177604 5 C px 133 13.805295 5 C pz
132 13.383042 5 C py 162 11.050839 6 C pz
160 9.675779 6 C px 190 -8.615392 7 C py
Vector 92 Occ=0.000000D+00 E= 3.883553D-01
MO Center= -4.0D-01, -3.4D-03, -4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.160353 5 C s 159 -11.407181 6 C s
101 11.315507 4 C s 162 9.963962 6 C pz
160 9.066250 6 C px 188 -8.723307 7 C s
190 -8.549556 7 C py 132 7.725674 5 C py
103 7.621737 4 C py 248 -7.604625 9 C py
Vector 93 Occ=0.000000D+00 E= 3.953544D-01
MO Center= -6.8D-01, 1.1D-01, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 12.212821 2 N py 14 -8.190891 1 O s
72 7.537592 3 O s 249 -6.112382 9 C pz
247 -5.744722 9 C px 190 -4.754289 7 C py
277 -4.400790 10 N py 104 3.519489 4 C pz
322 3.463951 12 H s 220 3.416319 8 C pz
Vector 94 Occ=0.000000D+00 E= 3.956579D-01
MO Center= 7.1D-01, -8.2D-01, 8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 4.394896 10 N px 278 -3.952839 10 N pz
218 -2.970618 8 C px 220 2.603039 8 C pz
305 -1.785333 11 O px 307 1.698432 11 O pz
344 -1.526136 13 O px 346 1.425786 13 O pz
44 0.881988 2 N px 15 -0.815569 1 O px
Vector 95 Occ=0.000000D+00 E= 4.015960D-01
MO Center= 5.1D-01, 9.8D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.586006 6 C s 130 -27.720805 5 C s
101 -26.291321 4 C s 188 24.455585 7 C s
133 -24.119270 5 C pz 131 -23.014186 5 C px
162 -14.834576 6 C pz 103 -14.418498 4 C py
190 14.269271 7 C py 160 -13.266121 6 C px
Vector 96 Occ=0.000000D+00 E= 4.051199D-01
MO Center= -4.6D-01, -4.3D-02, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.660406 8 C px 220 -5.336925 8 C pz
44 4.285438 2 N px 46 -4.037712 2 N pz
276 -3.890977 10 N px 278 3.705103 10 N pz
102 -3.272977 4 C px 189 -3.114054 7 C px
104 3.046041 4 C pz 191 2.919124 7 C pz
Vector 97 Occ=0.000000D+00 E= 4.081157D-01
MO Center= 8.4D-01, 2.6D-01, 8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.392389 11 O s 248 6.298957 9 C py
184 -5.627232 7 C s 132 5.588563 5 C py
372 4.775330 14 O s 322 -4.379629 12 H s
401 4.107372 16 H s 45 3.974856 2 N py
213 3.564563 8 C s 276 -3.165673 10 N px
Vector 98 Occ=0.000000D+00 E= 4.191191D-01
MO Center= 1.3D-01, 1.7D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.781614 5 C s 159 -18.371793 6 C s
101 15.446506 4 C s 190 -12.466910 7 C py
188 -12.155980 7 C s 103 11.807440 4 C py
162 11.464021 6 C pz 160 10.544365 6 C px
219 10.275880 8 C py 45 -8.120205 2 N py
Vector 99 Occ=0.000000D+00 E= 4.336686D-01
MO Center= 5.3D-01, 3.6D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.415239 4 C px 104 -5.079313 4 C pz
189 -5.076622 7 C px 191 4.757873 7 C pz
218 4.639135 8 C px 220 -4.319580 8 C pz
247 -3.939164 9 C px 44 -3.906114 2 N px
46 3.681872 2 N pz 249 3.655391 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.348001D-01
MO Center= -3.2D-01, 4.2D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.182089 5 C py 130 7.701628 5 C s
248 7.419717 9 C py 249 -6.750018 9 C pz
275 -6.033720 10 N s 45 5.948379 2 N py
101 5.776389 4 C s 247 -5.661825 9 C px
220 5.361147 8 C pz 188 -5.233012 7 C s
Vector 101 Occ=0.000000D+00 E= 4.416461D-01
MO Center= 6.3D-01, -7.7D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.264693 6 C s 188 8.612294 7 C s
220 8.521297 8 C pz 133 -8.163529 5 C pz
218 7.765520 8 C px 131 -7.670321 5 C px
278 -7.628574 10 N pz 101 -7.514215 4 C s
248 7.141694 9 C py 276 -7.150140 10 N px
Vector 102 Occ=0.000000D+00 E= 4.448650D-01
MO Center= 1.7D-01, -3.2D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.209118 6 C s 130 -25.135965 5 C s
101 -25.002456 4 C s 188 20.925266 7 C s
132 -20.116138 5 C py 162 -18.397050 6 C pz
131 -17.877445 5 C px 133 -17.099147 5 C pz
160 -16.447863 6 C px 219 -14.610082 8 C py
Vector 103 Occ=0.000000D+00 E= 4.497910D-01
MO Center= -2.7D-01, 8.1D-02, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.194237 5 C s 159 -13.120017 6 C s
248 -12.983867 9 C py 103 12.153392 4 C py
190 -12.108106 7 C py 101 11.558927 4 C s
133 11.489550 5 C pz 131 10.881242 5 C px
188 -10.145470 7 C s 162 8.702244 6 C pz
Vector 104 Occ=0.000000D+00 E= 4.626085D-01
MO Center= 6.7D-01, 9.0D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 7.972030 7 C py 159 7.864605 6 C s
103 -7.248584 4 C py 130 -7.187864 5 C s
45 6.809261 2 N py 372 -6.535401 14 O s
101 -5.923193 4 C s 188 5.791985 7 C s
277 4.883836 10 N py 343 4.708841 13 O s
Vector 105 Occ=0.000000D+00 E= 4.735311D-01
MO Center= 1.0D-01, -7.9D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.263847 10 N s 130 -8.548572 5 C s
188 8.435482 7 C s 43 -7.825115 2 N s
343 -7.720615 13 O s 277 -6.603341 10 N py
304 -5.827231 11 O s 101 -5.450712 4 C s
14 5.391515 1 O s 133 -5.292721 5 C pz
Vector 106 Occ=0.000000D+00 E= 4.818916D-01
MO Center= -8.0D-01, 3.9D-01, -8.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.589327 6 C s 130 32.613251 5 C s
188 -31.016350 7 C s 101 29.406847 4 C s
133 25.706197 5 C pz 131 25.388514 5 C px
162 19.481180 6 C pz 160 17.298502 6 C px
103 15.936530 4 C py 190 -14.709736 7 C py
Vector 107 Occ=0.000000D+00 E= 4.983450D-01
MO Center= -1.0D+00, 3.2D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.470097 2 N s 159 -16.043524 6 C s
188 -15.319473 7 C s 130 14.101595 5 C s
101 12.616325 4 C s 133 11.444984 5 C pz
131 11.005267 5 C px 14 -9.003213 1 O s
72 -8.677056 3 O s 162 6.073340 6 C pz
Vector 108 Occ=0.000000D+00 E= 5.011968D-01
MO Center= -2.7D-01, -2.3D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.621803 5 C s 159 -22.531965 6 C s
188 -21.983251 7 C s 101 21.205133 4 C s
133 18.999569 5 C pz 131 18.468320 5 C px
162 14.517740 6 C pz 160 12.812702 6 C px
43 -12.065566 2 N s 190 -9.720389 7 C py
Vector 109 Occ=0.000000D+00 E= 5.126904D-01
MO Center= 6.3D-01, -4.7D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.722019 8 C py 275 13.142166 10 N s
248 -10.993797 9 C py 159 -8.482104 6 C s
220 -8.448460 8 C pz 43 -7.950449 2 N s
104 -7.487436 4 C pz 278 7.343860 10 N pz
304 -7.131517 11 O s 218 -6.619257 8 C px
Vector 110 Occ=0.000000D+00 E= 5.161644D-01
MO Center= -5.9D-02, 7.9D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.409721 6 C s 188 8.967151 7 C s
101 -8.156315 4 C s 130 -8.035028 5 C s
133 -7.855938 5 C pz 131 -7.325794 5 C px
104 -6.323058 4 C pz 249 6.298840 9 C pz
102 -5.990891 4 C px 45 -5.745750 2 N py
Vector 111 Occ=0.000000D+00 E= 5.285831D-01
MO Center= 2.7D-01, 2.6D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.738312 6 C s 130 9.967257 5 C s
188 -8.686868 7 C s 101 8.518209 4 C s
43 -8.218823 2 N s 275 6.546838 10 N s
162 5.409470 6 C pz 343 -5.129121 13 O s
160 4.866664 6 C px 14 4.814595 1 O s
Vector 112 Occ=0.000000D+00 E= 5.441274D-01
MO Center= 3.7D-01, -7.9D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 24.451905 10 N s 343 -15.251021 13 O s
159 -11.213552 6 C s 219 10.386797 8 C py
43 -8.848377 2 N s 242 8.178291 9 C s
304 -7.968663 11 O s 322 7.670725 12 H s
277 -6.719835 10 N py 372 -6.432817 14 O s
Vector 113 Occ=0.000000D+00 E= 5.549526D-01
MO Center= 4.4D-01, 5.6D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.948521 6 C s 130 18.032128 5 C s
101 15.528321 4 C s 188 -14.053105 7 C s
162 10.624893 6 C pz 131 10.206889 5 C px
132 10.003649 5 C py 275 10.021502 10 N s
133 9.913065 5 C pz 184 -9.705832 7 C s
Vector 114 Occ=0.000000D+00 E= 5.685870D-01
MO Center= 1.1D-01, 5.2D-01, 7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.754371 2 N s 275 -17.340065 10 N s
188 -10.817445 7 C s 372 9.171230 14 O s
72 -9.089098 3 O s 130 9.123660 5 C s
304 8.039564 11 O s 343 7.896146 13 O s
219 -7.535057 8 C py 104 6.976906 4 C pz
Vector 115 Occ=0.000000D+00 E= 5.787826D-01
MO Center= -3.8D-01, 1.6D-01, -4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.906540 2 N s 130 -18.712826 5 C s
275 17.946336 10 N s 14 -16.528273 1 O s
101 -14.702656 4 C s 188 12.565096 7 C s
304 -12.446887 11 O s 159 12.054092 6 C s
133 -11.783237 5 C pz 131 -11.594396 5 C px
Vector 116 Occ=0.000000D+00 E= 5.865679D-01
MO Center= 4.0D-02, 2.6D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.683547 10 N s 343 -7.778030 13 O s
155 -6.638753 6 C s 242 -5.317765 9 C s
72 -5.040143 3 O s 126 4.344690 5 C s
43 4.142808 2 N s 213 -4.082296 8 C s
14 3.026665 1 O s 190 2.948529 7 C py
Vector 117 Occ=0.000000D+00 E= 5.970425D-01
MO Center= -1.0D+00, 1.4D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.403021 3 O s 45 19.659645 2 N py
14 -15.360446 1 O s 159 -14.156173 6 C s
188 -14.190529 7 C s 101 12.276347 4 C s
131 11.762049 5 C px 133 11.809080 5 C pz
43 -11.352284 2 N s 242 9.495847 9 C s
Vector 118 Occ=0.000000D+00 E= 6.141769D-01
MO Center= 7.9D-01, -1.3D+00, 9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 31.713204 11 O s 343 -25.749672 13 O s
159 -20.037304 6 C s 130 19.219591 5 C s
101 18.879483 4 C s 276 -18.261205 10 N px
278 -18.013245 10 N pz 162 16.499122 6 C pz
190 -16.372249 7 C py 160 14.856433 6 C px
Vector 119 Occ=0.000000D+00 E= 6.233221D-01
MO Center= 1.7D-01, 4.2D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.721176 4 C px 104 -1.605077 4 C pz
218 1.377810 8 C px 220 -1.281440 8 C pz
247 -1.193232 9 C px 249 1.107003 9 C pz
131 -0.832021 5 C px 133 0.789052 5 C pz
44 -0.703006 2 N px 46 0.659864 2 N pz
Vector 120 Occ=0.000000D+00 E= 6.340753D-01
MO Center= -4.7D-01, -5.8D-01, -4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.216071 9 C px 249 2.089182 9 C pz
102 2.024017 4 C px 104 -1.919341 4 C pz
218 1.817856 8 C px 220 -1.712971 8 C pz
44 -1.168031 2 N px 46 1.109377 2 N pz
131 -1.100079 5 C px 276 -1.069053 10 N px
Vector 121 Occ=0.000000D+00 E= 6.417011D-01
MO Center= -4.0D-01, 7.7D-01, -5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.405397 1 O s 45 -15.374155 2 N py
43 -13.809929 2 N s 275 13.273861 10 N s
72 -10.406287 3 O s 104 -8.698678 4 C pz
126 8.056186 5 C s 219 8.077048 8 C py
213 -7.894440 8 C s 102 -7.700674 4 C px
Vector 122 Occ=0.000000D+00 E= 6.483452D-01
MO Center= -4.1D-01, 1.8D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 13.697038 2 N py 130 13.239043 5 C s
101 12.107362 4 C s 159 -12.122796 6 C s
188 -11.304460 7 C s 249 -10.567095 9 C pz
14 -10.312765 1 O s 132 10.259444 5 C py
247 -9.439018 9 C px 72 9.185699 3 O s
Vector 123 Occ=0.000000D+00 E= 6.581674D-01
MO Center= -2.8D-01, 1.5D+00, -4.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.216306 2 N s 97 -9.419936 4 C s
104 7.555418 4 C pz 102 6.994601 4 C px
72 -6.211767 3 O s 155 5.598713 6 C s
126 -5.061698 5 C s 184 3.832450 7 C s
220 3.802104 8 C pz 132 -3.631773 5 C py
Vector 124 Occ=0.000000D+00 E= 6.649744D-01
MO Center= -1.1D-01, 1.4D+00, -2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.893790 5 C px 133 -0.840418 5 C pz
44 0.752880 2 N px 127 -0.729988 5 C px
46 -0.712314 2 N pz 129 0.697135 5 C pz
102 -0.611679 4 C px 104 0.604964 4 C pz
98 -0.528891 4 C px 100 0.491979 4 C pz
Vector 125 Occ=0.000000D+00 E= 6.714884D-01
MO Center= 6.4D-01, 4.5D-01, 6.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.864937 8 C px 247 -0.821606 9 C px
185 -0.704398 7 C px 220 -0.701997 8 C pz
243 0.683333 9 C px 249 0.647373 9 C pz
245 -0.618545 9 C pz 189 -0.576424 7 C px
187 0.562256 7 C pz 191 0.546186 7 C pz
Vector 126 Occ=0.000000D+00 E= 6.721588D-01
MO Center= 4.1D-01, 1.6D-01, 4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.106691 10 N s 155 12.346451 6 C s
304 -9.440195 11 O s 130 -8.053755 5 C s
213 -8.030556 8 C s 184 -7.947403 7 C s
43 7.883079 2 N s 101 -5.787484 4 C s
277 5.068598 10 N py 219 4.877175 8 C py
Vector 127 Occ=0.000000D+00 E= 6.877469D-01
MO Center= 7.8D-01, 9.6D-01, 7.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.732254 6 C s 275 -8.785859 10 N s
130 -8.640643 5 C s 101 -7.192918 4 C s
343 6.779399 13 O s 322 -6.733230 12 H s
188 6.362394 7 C s 103 -5.565199 4 C py
219 -5.377571 8 C py 190 4.970856 7 C py
Vector 128 Occ=0.000000D+00 E= 7.110163D-01
MO Center= 8.8D-01, 3.6D-01, 9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.852542 6 C s 130 -16.593513 5 C s
188 16.481091 7 C s 101 -15.915000 4 C s
213 13.860299 8 C s 133 -12.706794 5 C pz
131 -12.526467 5 C px 162 -10.005460 6 C pz
160 -8.913490 6 C px 275 -8.719718 10 N s
Vector 129 Occ=0.000000D+00 E= 7.172823D-01
MO Center= 3.7D-01, 5.9D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.874909 2 N px 98 -0.850776 4 C px
46 -0.827423 2 N pz 100 0.779363 4 C pz
276 -0.736208 10 N px 131 0.654750 5 C px
278 0.608477 10 N pz 162 0.601074 6 C pz
156 0.545743 6 C px 218 0.532322 8 C px
Vector 130 Occ=0.000000D+00 E= 7.335731D-01
MO Center= 4.0D-01, 3.4D-01, 3.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.293508 8 C px 216 -1.213941 8 C pz
185 -0.931946 7 C px 187 0.880333 7 C pz
276 -0.878321 10 N px 278 0.850059 10 N pz
127 0.752475 5 C px 131 -0.700781 5 C px
129 -0.683728 5 C pz 133 0.622532 5 C pz
Vector 131 Occ=0.000000D+00 E= 7.362785D-01
MO Center= 4.3D-01, 1.2D+00, 3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.893597 6 C s 130 13.523796 5 C s
101 11.676836 4 C s 188 -9.987373 7 C s
162 9.593356 6 C pz 132 8.716367 5 C py
160 8.619544 6 C px 190 -7.735908 7 C py
131 6.642536 5 C px 133 6.242723 5 C pz
Vector 132 Occ=0.000000D+00 E= 7.457411D-01
MO Center= -2.1D-01, 1.9D-01, -2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.367902 4 C s 43 -14.032098 2 N s
242 -11.608429 9 C s 155 10.838737 6 C s
126 -10.436059 5 C s 213 6.060358 8 C s
275 -5.910016 10 N s 184 -4.630363 7 C s
14 4.476752 1 O s 322 3.906120 12 H s
Vector 133 Occ=0.000000D+00 E= 7.558586D-01
MO Center= -1.4D-01, 1.0D+00, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.110808 4 C px 100 -1.050281 4 C pz
243 -0.884829 9 C px 245 0.833575 9 C pz
185 0.673014 7 C px 156 -0.636759 6 C px
187 -0.631936 7 C pz 44 -0.597910 2 N px
158 0.599003 6 C pz 46 0.573841 2 N pz
Vector 134 Occ=0.000000D+00 E= 7.702576D-01
MO Center= 2.9D-01, -3.3D-02, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.503849 6 C s 130 12.910798 5 C s
101 12.332828 4 C s 248 -10.157028 9 C py
133 9.985351 5 C pz 188 -9.606491 7 C s
131 9.390729 5 C px 190 -8.837435 7 C py
103 8.492734 4 C py 213 8.055693 8 C s
Vector 135 Occ=0.000000D+00 E= 7.855802D-01
MO Center= -4.1D-01, 1.2D+00, -5.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -13.893576 5 C s 97 12.719314 4 C s
132 -10.737294 5 C py 43 -9.493335 2 N s
275 6.780009 10 N s 213 -6.433429 8 C s
390 6.162327 15 H s 322 5.818336 12 H s
248 -5.514440 9 C py 391 5.045998 15 H s
Vector 136 Occ=0.000000D+00 E= 7.960579D-01
MO Center= 5.8D-01, 9.4D-02, 6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.588019 7 C s 155 -11.398492 6 C s
322 11.368288 12 H s 372 -10.187402 14 O s
213 -9.946064 8 C s 249 -7.266739 9 C pz
343 -6.982215 13 O s 247 -6.670481 9 C px
278 -5.569368 10 N pz 45 5.456111 2 N py
Vector 137 Occ=0.000000D+00 E= 7.971696D-01
MO Center= -8.2D-02, 4.8D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.210015 5 C px 131 -1.212953 5 C px
160 1.183310 6 C px 129 -1.122370 5 C pz
133 1.119025 5 C pz 162 -1.106874 6 C pz
98 -1.024033 4 C px 214 -1.007340 8 C px
100 0.970956 4 C pz 156 -0.951567 6 C px
Vector 138 Occ=0.000000D+00 E= 8.008845D-01
MO Center= 3.5D-01, 1.3D+00, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -1.166661 6 C px 156 1.143956 6 C px
158 -1.078658 6 C pz 162 1.061844 6 C pz
189 0.952059 7 C px 191 -0.924328 7 C pz
185 -0.908893 7 C px 133 -0.887676 5 C pz
131 0.876681 5 C px 187 0.831790 7 C pz
Vector 139 Occ=0.000000D+00 E= 8.037556D-01
MO Center= 1.1D-01, 1.4D-01, 1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 11.890040 12 H s 97 -9.893911 4 C s
213 8.672699 8 C s 275 -8.346230 10 N s
43 8.275820 2 N s 372 -6.188246 14 O s
132 -5.876577 5 C py 159 5.512872 6 C s
130 -5.417512 5 C s 101 -4.509228 4 C s
Vector 140 Occ=0.000000D+00 E= 8.467207D-01
MO Center= -2.6D-01, 3.5D-02, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.277442 7 C s 39 -7.933517 2 N s
155 -7.403366 6 C s 126 -5.846178 5 C s
271 5.307532 10 N s 97 4.523152 4 C s
213 -3.987905 8 C s 43 3.616460 2 N s
275 -3.614059 10 N s 219 -3.264384 8 C py
Vector 141 Occ=0.000000D+00 E= 8.510057D-01
MO Center= -3.6D-01, 2.7D-01, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.660403 8 C s 39 7.800564 2 N s
130 6.788403 5 C s 275 -6.259061 10 N s
126 -5.869010 5 C s 101 5.139193 4 C s
97 4.758650 4 C s 322 -4.022390 12 H s
99 3.923226 4 C py 128 3.595240 5 C py
Vector 142 Occ=0.000000D+00 E= 8.669512D-01
MO Center= 1.8D-01, -2.8D-02, 1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.717734 4 C s 271 7.465720 10 N s
242 -6.600284 9 C s 43 -6.274961 2 N s
244 -5.423178 9 C py 304 -4.548327 11 O s
130 4.091235 5 C s 99 -3.586153 4 C py
184 -3.219156 7 C s 322 3.178696 12 H s
Vector 143 Occ=0.000000D+00 E= 8.768413D-01
MO Center= 5.9D-02, 6.5D-01, 1.7D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.459030 4 C s 184 -5.342796 7 C s
242 4.883485 9 C s 213 4.348093 8 C s
128 3.924300 5 C py 39 -3.854414 2 N s
215 3.421635 8 C py 186 3.347246 7 C py
72 3.176669 3 O s 185 2.895758 7 C px
Vector 144 Occ=0.000000D+00 E= 8.818527D-01
MO Center= 2.1D-01, 1.8D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.183076 8 C px 189 1.129068 7 C px
220 1.125709 8 C pz 276 1.124308 10 N px
191 -1.066016 7 C pz 278 -1.069722 10 N pz
243 0.817405 9 C px 245 -0.772436 9 C pz
214 -0.746948 8 C px 102 -0.723025 4 C px
Vector 145 Occ=0.000000D+00 E= 8.957206D-01
MO Center= 2.6D-01, 1.1D+00, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.954072 6 C s 126 -19.836776 5 C s
242 8.584643 9 C s 184 -8.441374 7 C s
322 8.184141 12 H s 159 -6.058672 6 C s
130 5.847336 5 C s 101 5.437630 4 C s
158 -5.239150 6 C pz 129 -5.196433 5 C pz
Vector 146 Occ=0.000000D+00 E= 9.070840D-01
MO Center= 1.2D-01, 3.2D-01, 9.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.777157 5 C px 129 -0.727432 5 C pz
112 -0.677641 4 C dxy 218 0.626308 8 C px
156 -0.619422 6 C px 115 0.609500 4 C dyz
158 0.588129 6 C pz 220 -0.587905 8 C pz
185 0.522907 7 C px 276 -0.510378 10 N px
Vector 147 Occ=0.000000D+00 E= 9.229193D-01
MO Center= 6.9D-01, 1.9D-01, 7.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -1.248715 8 C pz 218 1.222045 8 C px
276 -1.118373 10 N px 278 1.040795 10 N pz
189 -0.880841 7 C px 102 -0.823608 4 C px
104 0.804456 4 C pz 242 -0.733005 9 C s
191 0.713989 7 C pz 44 0.707820 2 N px
Vector 148 Occ=0.000000D+00 E= 9.239874D-01
MO Center= -8.7D-02, -1.0D-01, -7.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.694173 9 C s 213 -19.195828 8 C s
97 -18.965323 4 C s 126 14.511632 5 C s
155 -13.884243 6 C s 184 10.950658 7 C s
271 7.579903 10 N s 304 -6.048544 11 O s
216 4.863918 8 C pz 214 4.557480 8 C px
Vector 149 Occ=0.000000D+00 E= 9.393217D-01
MO Center= 2.9D-01, -6.3D-01, 3.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.811493 8 C px 220 -1.701547 8 C pz
276 -1.490929 10 N px 278 1.419394 10 N pz
272 1.264811 10 N px 274 -1.198286 10 N pz
247 -0.790112 9 C px 249 0.758421 9 C pz
189 -0.668234 7 C px 191 0.647450 7 C pz
Vector 150 Occ=0.000000D+00 E= 9.472795D-01
MO Center= 9.7D-02, 6.9D-01, 3.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.288672 5 C s 99 9.658871 4 C py
130 -7.174481 5 C s 159 6.738787 6 C s
101 -6.365279 4 C s 188 5.701959 7 C s
184 -5.435304 7 C s 97 5.237469 4 C s
128 5.151709 5 C py 304 -4.810397 11 O s
Vector 151 Occ=0.000000D+00 E= 9.600082D-01
MO Center= -1.0D-01, 5.7D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.377795 9 C s 213 -14.071448 8 C s
99 12.710678 4 C py 97 -9.793795 4 C s
186 -9.428084 7 C py 215 -8.228978 8 C py
184 8.167402 7 C s 244 7.391846 9 C py
129 4.905611 5 C pz 127 4.784217 5 C px
Vector 152 Occ=0.000000D+00 E= 9.684522D-01
MO Center= -8.0D-01, 5.4D-01, -9.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.982936 4 C px 44 1.845744 2 N px
104 1.842473 4 C pz 46 -1.724224 2 N pz
218 1.441335 8 C px 220 -1.359086 8 C pz
276 -1.345763 10 N px 40 -1.280297 2 N px
278 1.273550 10 N pz 42 1.197074 2 N pz
Vector 153 Occ=0.000000D+00 E= 9.839554D-01
MO Center= 2.7D-01, -1.6D-01, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.250578 8 C px 220 -1.164161 8 C pz
102 -1.012851 4 C px 104 0.971585 4 C pz
216 0.942385 8 C pz 214 -0.926430 8 C px
276 -0.886712 10 N px 272 0.852229 10 N px
44 0.836499 2 N px 278 0.822331 10 N pz
Vector 154 Occ=0.000000D+00 E= 9.992263D-01
MO Center= -2.7D-01, 3.8D-01, -3.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.553246 7 C s 242 -8.568393 9 C s
43 6.556622 2 N s 372 -6.588693 14 O s
213 5.766518 8 C s 130 5.561304 5 C s
72 -5.286174 3 O s 159 -5.102908 6 C s
248 -4.923668 9 C py 101 4.427797 4 C s
Vector 155 Occ=0.000000D+00 E= 1.023360D+00
MO Center= 3.5D-01, 2.3D-01, 3.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.463129 4 C s 155 12.378697 6 C s
186 -10.993812 7 C py 242 -6.941961 9 C s
157 -6.552320 6 C py 188 6.415873 7 C s
39 -6.163876 2 N s 128 6.049127 5 C py
275 6.076401 10 N s 130 -5.865247 5 C s
Vector 156 Occ=0.000000D+00 E= 1.039294D+00
MO Center= 2.9D-03, -3.4D-02, 6.0D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.473900 8 C s 271 -9.734425 10 N s
186 9.231270 7 C py 155 -8.750956 6 C s
216 7.864206 8 C pz 242 7.533419 9 C s
214 7.386788 8 C px 39 -6.094702 2 N s
130 4.852344 5 C s 188 -4.474907 7 C s
Vector 157 Occ=0.000000D+00 E= 1.055006D+00
MO Center= 8.5D-01, -4.8D-01, 9.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.505522 10 N s 322 7.409029 12 H s
130 -6.993391 5 C s 304 -6.881269 11 O s
159 6.365081 6 C s 188 6.214319 7 C s
101 -6.078742 4 C s 190 5.152740 7 C py
133 -4.924623 5 C pz 131 -4.855839 5 C px
Vector 158 Occ=0.000000D+00 E= 1.061901D+00
MO Center= -2.8D-01, 4.1D-01, -3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.278166 8 C s 97 7.911269 4 C s
372 6.883166 14 O s 188 -6.716668 7 C s
130 6.546214 5 C s 39 -6.397188 2 N s
43 6.234253 2 N s 101 5.055293 4 C s
159 -4.841056 6 C s 187 -4.534404 7 C pz
Vector 159 Occ=0.000000D+00 E= 1.099819D+00
MO Center= 1.5D-01, -3.8D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -1.224146 9 C px 98 1.148490 4 C px
245 1.123441 9 C pz 100 -1.033069 4 C pz
127 -0.611211 5 C px 129 0.572961 5 C pz
405 0.468846 16 H px 170 0.459999 6 C dxy
173 -0.439495 6 C dyz 407 -0.440611 16 H pz
Vector 160 Occ=0.000000D+00 E= 1.116226D+00
MO Center= 4.1D-01, 2.4D-01, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.263196 7 C s 213 -10.865890 8 C s
155 -10.561886 6 C s 215 -7.226206 8 C py
187 -6.535202 7 C pz 242 6.548506 9 C s
185 -5.855863 7 C px 126 5.162601 5 C s
322 4.941353 12 H s 304 -4.209753 11 O s
Vector 161 Occ=0.000000D+00 E= 1.135606D+00
MO Center= -3.9D-01, 3.1D-01, -4.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.853933 5 C px 129 -0.805919 5 C pz
214 0.766462 8 C px 216 -0.702688 8 C pz
112 -0.543580 4 C dxy 115 0.531652 4 C dyz
243 -0.511635 9 C px 245 0.495118 9 C pz
54 -0.457277 2 N dxy 156 -0.451872 6 C px
Vector 162 Occ=0.000000D+00 E= 1.152382D+00
MO Center= -6.5D-02, 3.4D-02, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.985616 4 C px 243 -0.830747 9 C px
100 -0.803496 4 C pz 245 0.746782 9 C pz
127 -0.658662 5 C px 405 0.627731 16 H px
199 0.613839 7 C dxy 202 -0.593235 7 C dyz
407 -0.592565 16 H pz 140 0.581858 5 C dxx
Vector 163 Occ=0.000000D+00 E= 1.153218D+00
MO Center= -3.8D-01, 1.5D-01, -4.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.341420 6 C s 126 -20.070398 5 C s
97 13.271949 4 C s 184 -12.701918 7 C s
242 -11.175912 9 C s 100 8.237185 4 C pz
98 7.759522 4 C px 244 -7.697122 9 C py
213 6.967562 8 C s 215 5.758877 8 C py
Vector 164 Occ=0.000000D+00 E= 1.168823D+00
MO Center= 2.0D-01, 8.6D-02, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 8.834757 8 C py 184 -7.935664 7 C s
271 7.918956 10 N s 155 7.135957 6 C s
242 -6.652935 9 C s 275 5.455670 10 N s
10 -4.414115 1 O s 213 3.831216 8 C s
304 -3.558094 11 O s 244 -3.491031 9 C py
Vector 165 Occ=0.000000D+00 E= 1.176024D+00
MO Center= -8.3D-01, -2.4D-01, -8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.758336 1 O px 13 -0.709526 1 O pz
340 0.681266 13 O px 342 -0.653118 13 O pz
69 -0.641778 3 O px 71 0.606812 3 O pz
15 -0.540910 1 O px 17 0.508401 1 O pz
344 -0.456527 13 O px 54 -0.440447 2 N dxy
Vector 166 Occ=0.000000D+00 E= 1.182292D+00
MO Center= 4.1D-01, -1.3D+00, 5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.562594 10 N s 275 10.173220 10 N s
39 -8.949200 2 N s 159 -8.947620 6 C s
304 -7.471672 11 O s 343 -6.391593 13 O s
101 6.162612 4 C s 126 5.753203 5 C s
133 5.388928 5 C pz 131 5.180833 5 C px
Vector 167 Occ=0.000000D+00 E= 1.182872D+00
MO Center= -2.7D-02, -3.9D-01, 9.7D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -0.599934 9 C dzz 256 0.567404 9 C dxx
257 -0.563045 9 C dxy 191 0.510729 7 C pz
340 0.504858 13 O px 342 -0.499044 13 O pz
301 -0.490769 11 O px 303 0.486046 11 O pz
189 -0.446581 7 C px 260 0.427298 9 C dyz
Vector 168 Occ=0.000000D+00 E= 1.185976D+00
MO Center= 2.7D-01, -2.9D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.811510 9 C s 215 11.405187 8 C py
184 -9.982168 7 C s 39 -8.327980 2 N s
271 8.201046 10 N s 43 -6.550982 2 N s
372 -5.819786 14 O s 244 -5.496407 9 C py
97 5.447205 4 C s 14 4.878729 1 O s
Vector 169 Occ=0.000000D+00 E= 1.192897D+00
MO Center= 5.2D-01, -1.9D-01, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 19.631334 9 C s 126 14.054374 5 C s
213 -14.068183 8 C s 159 11.628275 6 C s
155 -10.934257 6 C s 275 -10.868293 10 N s
39 -9.066077 2 N s 100 -8.252094 4 C pz
98 -7.433292 4 C px 101 -7.070580 4 C s
Vector 170 Occ=0.000000D+00 E= 1.194370D+00
MO Center= -9.1D-01, -7.9D-01, -8.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.828201 3 O px 340 0.828339 13 O px
71 -0.779196 3 O pz 247 0.778472 9 C px
342 -0.768836 13 O pz 220 0.763174 8 C pz
249 -0.750142 9 C pz 218 -0.725544 8 C px
73 -0.717367 3 O px 75 0.675474 3 O pz
Vector 171 Occ=0.000000D+00 E= 1.205157D+00
MO Center= -4.8D-01, 1.0D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.492170 7 C s 130 -17.079354 5 C s
159 16.985407 6 C s 101 -15.654004 4 C s
133 -13.748621 5 C pz 131 -13.510631 5 C px
162 -10.872915 6 C pz 97 10.665442 4 C s
43 9.610284 2 N s 160 -9.631347 6 C px
Vector 172 Occ=0.000000D+00 E= 1.215202D+00
MO Center= -1.5D+00, 3.5D-01, -1.6D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.664922 2 N px 46 -1.562998 2 N pz
11 1.019715 1 O px 15 -1.005785 1 O px
13 -0.958042 1 O pz 17 0.946208 1 O pz
276 -0.888454 10 N px 73 -0.864990 3 O px
69 0.856353 3 O px 278 0.837348 10 N pz
Vector 173 Occ=0.000000D+00 E= 1.229565D+00
MO Center= 1.2D+00, -1.3D+00, 1.4D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.416324 10 N px 278 -1.334526 10 N pz
301 1.281364 11 O px 303 -1.202811 11 O pz
305 -1.033910 11 O px 307 0.966342 11 O pz
272 -0.768219 10 N px 274 0.720090 10 N pz
340 0.682704 13 O px 344 -0.683752 13 O px
Vector 174 Occ=0.000000D+00 E= 1.233752D+00
MO Center= -2.0D-01, -5.5D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.097638 5 C s 155 -8.975148 6 C s
99 -7.090374 4 C py 184 6.158837 7 C s
130 5.992036 5 C s 133 5.597961 5 C pz
97 -5.566279 4 C s 188 -5.461441 7 C s
159 -5.430098 6 C s 131 5.252617 5 C px
Vector 175 Occ=0.000000D+00 E= 1.250820D+00
MO Center= 1.7D-01, -8.4D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.026037 9 C s 97 -13.342144 4 C s
343 12.859971 13 O s 213 -11.263284 8 C s
126 10.713930 5 C s 304 -10.723535 11 O s
155 -10.279996 6 C s 184 8.445133 7 C s
277 7.205585 10 N py 100 -6.591785 4 C pz
Vector 176 Occ=0.000000D+00 E= 1.262474D+00
MO Center= -7.2D-01, 4.0D-01, -8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 20.022317 9 C s 97 -15.343222 4 C s
155 -14.131574 6 C s 126 12.361206 5 C s
72 11.601992 3 O s 14 -10.051019 1 O s
45 9.463351 2 N py 130 -8.408980 5 C s
159 7.170524 6 C s 244 7.131331 9 C py
Vector 177 Occ=0.000000D+00 E= 1.271786D+00
MO Center= 1.2D+00, 6.1D-01, 1.2D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.179116 7 C px 191 -1.988435 7 C pz
218 -1.967158 8 C px 220 1.844931 8 C pz
102 -1.586508 4 C px 104 1.499277 4 C pz
247 1.393862 9 C px 369 1.378173 14 O px
249 -1.279245 9 C pz 371 -1.252941 14 O pz
Vector 178 Occ=0.000000D+00 E= 1.273106D+00
MO Center= 1.0D+00, 6.2D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -10.562283 9 C s 213 9.720472 8 C s
184 -9.003713 7 C s 155 8.421005 6 C s
215 7.138364 8 C py 14 -5.871631 1 O s
343 5.447114 13 O s 99 -4.677091 4 C py
271 4.360624 10 N s 244 -4.185511 9 C py
Vector 179 Occ=0.000000D+00 E= 1.278313D+00
MO Center= -1.0D+00, -1.1D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.229145 2 N s 343 -10.182056 13 O s
304 9.643641 11 O s 14 -8.022704 1 O s
97 -7.789085 4 C s 39 7.126552 2 N s
155 7.053758 6 C s 271 -7.062820 10 N s
213 6.325425 8 C s 277 -6.061500 10 N py
Vector 180 Occ=0.000000D+00 E= 1.283881D+00
MO Center= -1.4D-01, 6.9D-01, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.992072 4 C px 100 -0.957063 4 C pz
141 0.922729 5 C dxy 144 -0.847711 5 C dyz
102 -0.837869 4 C px 40 -0.770425 2 N px
369 -0.757023 14 O px 104 0.748900 4 C pz
371 0.723739 14 O pz 42 0.720111 2 N pz
Vector 181 Occ=0.000000D+00 E= 1.291454D+00
MO Center= 6.8D-01, -6.7D-01, 7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.516026 10 N s 159 10.712647 6 C s
130 -8.503284 5 C s 101 -8.074395 4 C s
300 -6.798607 11 O s 14 -6.751868 1 O s
43 6.707059 2 N s 304 6.397794 11 O s
133 -5.982562 5 C pz 188 5.853794 7 C s
Vector 182 Occ=0.000000D+00 E= 1.306186D+00
MO Center= -5.1D-02, 5.8D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.716525 9 C s 155 -9.134656 6 C s
126 -8.513966 5 C s 99 7.824103 4 C py
72 -7.619099 3 O s 14 7.183028 1 O s
45 -6.402737 2 N py 213 5.932071 8 C s
186 5.016693 7 C py 130 4.927961 5 C s
Vector 183 Occ=0.000000D+00 E= 1.324995D+00
MO Center= -8.6D-02, -3.0D-01, -6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.469092 8 C s 271 -10.922885 10 N s
245 -8.249201 9 C pz 99 7.808237 4 C py
184 7.739334 7 C s 215 -7.660013 8 C py
159 7.532042 6 C s 343 7.448571 13 O s
243 -7.405205 9 C px 97 -6.880907 4 C s
Vector 184 Occ=0.000000D+00 E= 1.333052D+00
MO Center= 2.1D-01, -2.3D-01, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.594231 8 C px 220 -1.471545 8 C pz
189 -1.271567 7 C px 247 -1.255481 9 C px
214 -1.240061 8 C px 102 1.183665 4 C px
191 1.178569 7 C pz 216 1.145624 8 C pz
249 1.138719 9 C pz 104 -1.035545 4 C pz
Vector 185 Occ=0.000000D+00 E= 1.333251D+00
MO Center= -2.8D-01, 8.5D-01, -3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.027369 9 C s 130 14.289109 5 C s
159 -12.985000 6 C s 101 12.721202 4 C s
43 -11.178999 2 N s 343 -11.186557 13 O s
304 10.249113 11 O s 131 9.852651 5 C px
133 9.855520 5 C pz 97 -9.673482 4 C s
Vector 186 Occ=0.000000D+00 E= 1.339489D+00
MO Center= 1.6D-02, -1.2D-01, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 23.232625 9 C s 184 13.557589 7 C s
14 13.333751 1 O s 97 -10.847239 4 C s
213 -10.849024 8 C s 275 -10.841210 10 N s
45 -9.757861 2 N py 99 9.612556 4 C py
244 9.543667 9 C py 72 -7.956447 3 O s
Vector 187 Occ=0.000000D+00 E= 1.354995D+00
MO Center= 1.6D-02, -2.1D-01, 3.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.955498 2 N s 242 -11.556624 9 C s
72 -11.049178 3 O s 275 10.450402 10 N s
368 -8.999385 14 O s 130 -6.778631 5 C s
304 -6.586460 11 O s 101 -6.464608 4 C s
131 -6.049330 5 C px 133 -6.064103 5 C pz
Vector 188 Occ=0.000000D+00 E= 1.376968D+00
MO Center= -1.2D-01, -5.7D-01, -6.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.644112 10 N s 343 -8.014883 13 O s
126 7.049940 5 C s 213 -7.035996 8 C s
72 6.338422 3 O s 339 6.357768 13 O s
155 -6.233320 6 C s 215 6.134298 8 C py
245 5.784536 9 C pz 159 -5.737945 6 C s
Vector 189 Occ=0.000000D+00 E= 1.390322D+00
MO Center= 2.0D-01, 8.6D-01, 1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.088295 6 C dxx 174 -1.089532 6 C dzz
127 0.815206 5 C px 261 -0.793105 9 C dzz
257 -0.782090 9 C dxy 129 -0.741157 5 C pz
256 0.732870 9 C dxx 140 0.686342 5 C dxx
156 -0.669263 6 C px 145 -0.659533 5 C dzz
Vector 190 Occ=0.000000D+00 E= 1.397846D+00
MO Center= 6.1D-03, -2.9D-01, 3.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.684487 10 N s 213 -9.558517 8 C s
242 7.659290 9 C s 72 -7.441447 3 O s
343 -7.355260 13 O s 339 6.627685 13 O s
304 -6.480086 11 O s 271 -6.437767 10 N s
130 -5.985052 5 C s 219 5.799144 8 C py
Vector 191 Occ=0.000000D+00 E= 1.409651D+00
MO Center= -3.5D-02, 5.2D-01, -8.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -9.674998 7 C s 155 -9.534082 6 C s
14 9.050853 1 O s 43 -7.986489 2 N s
242 7.890531 9 C s 45 -7.172486 2 N py
368 7.145732 14 O s 216 5.579222 8 C pz
214 5.181637 8 C px 99 4.781706 4 C py
Vector 192 Occ=0.000000D+00 E= 1.417192D+00
MO Center= -6.0D-01, 1.6D-01, -6.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.596727 3 O s 45 10.100202 2 N py
14 -9.145547 1 O s 68 -7.743617 3 O s
159 -7.221963 6 C s 101 6.506023 4 C s
188 -6.169111 7 C s 99 5.830132 4 C py
43 -5.712318 2 N s 300 5.568009 11 O s
Vector 193 Occ=0.000000D+00 E= 1.433291D+00
MO Center= 1.8D-01, 8.0D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.425816 6 C dxy 173 -1.365390 6 C dyz
156 -1.152352 6 C px 158 1.077188 6 C pz
185 0.891952 7 C px 187 -0.861813 7 C pz
141 -0.836206 5 C dxy 260 0.838575 9 C dyz
199 0.787234 7 C dxy 257 -0.769774 9 C dxy
Vector 194 Occ=0.000000D+00 E= 1.438368D+00
MO Center= -7.3D-01, 3.9D-01, -8.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.667193 2 N s 159 11.821913 6 C s
275 -11.235043 10 N s 101 -9.334010 4 C s
72 -9.023316 3 O s 130 -8.790092 5 C s
68 8.302511 3 O s 133 -8.133838 5 C pz
131 -7.962181 5 C px 188 7.764040 7 C s
Vector 195 Occ=0.000000D+00 E= 1.441460D+00
MO Center= -4.2D-01, 1.8D-01, -4.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.010114 5 C s 343 7.476646 13 O s
304 -6.435561 11 O s 97 6.384322 4 C s
213 -5.377134 8 C s 72 -5.093801 3 O s
14 5.050499 1 O s 45 -4.910117 2 N py
277 4.671121 10 N py 184 -4.091630 7 C s
Vector 196 Occ=0.000000D+00 E= 1.447603D+00
MO Center= -3.6D-02, -2.7D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.334506 11 O s 343 -12.192120 13 O s
242 -11.056942 9 C s 14 8.766685 1 O s
184 7.236515 7 C s 278 -7.135042 10 N pz
276 -7.048602 10 N px 10 -6.943779 1 O s
339 6.614648 13 O s 126 6.533872 5 C s
Vector 197 Occ=0.000000D+00 E= 1.447652D+00
MO Center= 1.3D-01, 1.5D-02, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -3.841413 13 O s 304 3.761380 11 O s
242 -3.418197 9 C s 14 2.723051 1 O s
276 -2.395908 10 N px 184 2.282559 7 C s
10 -2.183286 1 O s 339 2.099946 13 O s
278 -1.988800 10 N pz 126 1.975901 5 C s
Vector 198 Occ=0.000000D+00 E= 1.461115D+00
MO Center= -1.9D-02, -2.9D-01, 6.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.266255 11 O s 213 13.973979 8 C s
275 -12.779171 10 N s 99 8.943576 4 C py
14 -8.394173 1 O s 155 -7.752898 6 C s
10 7.596874 1 O s 130 6.974732 5 C s
278 -6.642038 10 N pz 45 6.569042 2 N py
Vector 199 Occ=0.000000D+00 E= 1.475006D+00
MO Center= -2.5D-01, 5.5D-01, -3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.555496 8 C s 368 -8.514036 14 O s
155 7.093027 6 C s 99 5.687193 4 C py
245 -5.128422 9 C pz 216 -4.819520 8 C pz
214 -4.639732 8 C px 187 4.587579 7 C pz
243 -4.512716 9 C px 43 -4.262705 2 N s
Vector 200 Occ=0.000000D+00 E= 1.511828D+00
MO Center= -3.4D-02, -4.2D-01, 4.6D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.048281 8 C dxy 141 -0.929198 5 C dxy
231 -0.898401 8 C dyz 144 0.863564 5 C dyz
115 0.640675 4 C dyz 111 -0.629440 4 C dxx
116 0.618532 4 C dzz 286 0.590861 10 N dxy
112 -0.550600 4 C dxy 232 0.551535 8 C dzz
Vector 201 Occ=0.000000D+00 E= 1.514337D+00
MO Center= 2.2D-01, 1.1D-01, 2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 18.689010 8 C s 97 -15.080094 4 C s
184 -12.456207 7 C s 242 10.020245 9 C s
126 8.543824 5 C s 343 7.666209 13 O s
300 7.426209 11 O s 155 -6.750837 6 C s
159 6.591253 6 C s 304 -6.317891 11 O s
Vector 202 Occ=0.000000D+00 E= 1.530045D+00
MO Center= 5.3D-02, 1.0D+00, -3.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 19.835844 4 C s 242 -12.747998 9 C s
99 -7.354247 4 C py 244 -6.489946 9 C py
155 -5.754880 6 C s 43 -4.528483 2 N s
41 4.473317 2 N py 93 -4.294294 4 C s
213 4.214072 8 C s 248 -3.928609 9 C py
Vector 203 Occ=0.000000D+00 E= 1.538690D+00
MO Center= 1.3D-01, 1.1D+00, 2.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.352665 5 C s 99 15.636146 4 C py
242 10.355786 9 C s 97 10.228312 4 C s
128 9.597015 5 C py 184 7.258656 7 C s
127 6.155831 5 C px 244 5.910825 9 C py
129 5.630223 5 C pz 213 -5.362686 8 C s
Vector 204 Occ=0.000000D+00 E= 1.552589D+00
MO Center= 7.8D-03, 1.2D+00, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 23.692511 9 C s 184 -14.623903 7 C s
97 -13.105882 4 C s 213 -11.948795 8 C s
155 11.435152 6 C s 216 7.604569 8 C pz
214 7.212614 8 C px 244 6.221488 9 C py
132 5.188220 5 C py 99 5.112316 4 C py
Vector 205 Occ=0.000000D+00 E= 1.576056D+00
MO Center= 4.7D-01, 1.6D-01, 4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.648318 9 C s 213 -16.942743 8 C s
216 11.469644 8 C pz 126 -10.869122 5 C s
214 10.496123 8 C px 97 10.059261 4 C s
368 8.949629 14 O s 271 -7.779642 10 N s
273 -7.112988 10 N py 300 6.914759 11 O s
Vector 206 Occ=0.000000D+00 E= 1.617706D+00
MO Center= 1.2D-01, 3.5D-01, 9.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 25.210559 4 C s 242 -24.300556 9 C s
213 18.678290 8 C s 244 -8.087863 9 C py
155 6.490492 6 C s 130 5.463731 5 C s
216 -4.589970 8 C pz 126 -4.538098 5 C s
43 -4.378287 2 N s 101 4.295353 4 C s
Vector 207 Occ=0.000000D+00 E= 1.622148D+00
MO Center= -5.9D-01, -1.2D-02, -6.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.449060 9 C dxy 260 -1.409274 9 C dyz
116 0.943569 4 C dzz 141 -0.926937 5 C dxy
111 -0.892234 4 C dxx 228 -0.785923 8 C dxy
144 0.760411 5 C dyz 98 -0.744245 4 C px
156 -0.719865 6 C px 231 0.704764 8 C dyz
Vector 208 Occ=0.000000D+00 E= 1.628324D+00
MO Center= 5.2D-01, 2.3D-01, 5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 13.515481 7 C py 215 10.778970 8 C py
214 9.213841 8 C px 275 -8.859959 10 N s
216 8.761242 8 C pz 213 8.456853 8 C s
126 8.399489 5 C s 155 -8.019864 6 C s
99 -7.916866 4 C py 339 -6.887745 13 O s
Vector 209 Occ=0.000000D+00 E= 1.632897D+00
MO Center= -1.1D+00, 1.7D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.779473 4 C dxy 115 -0.754353 4 C dyz
28 -0.563912 1 O dyz 83 0.564910 3 O dxy
25 0.535236 1 O dxy 144 -0.510087 5 C dyz
86 -0.489750 3 O dyz 261 0.484056 9 C dzz
256 -0.473599 9 C dxx 140 0.456831 5 C dxx
Vector 210 Occ=0.000000D+00 E= 1.645209D+00
MO Center= -3.8D-01, 1.1D-01, -4.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.358049 4 C dxy 115 -1.268929 4 C dyz
140 0.776956 5 C dxx 145 -0.719161 5 C dzz
257 0.605143 9 C dxy 261 0.594200 9 C dzz
144 -0.556071 5 C dyz 256 -0.537077 9 C dxx
174 -0.484402 6 C dzz 260 -0.465660 9 C dyz
Vector 211 Occ=0.000000D+00 E= 1.648368D+00
MO Center= 5.8D-01, 6.7D-01, 5.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -16.534366 7 C s 155 16.145649 6 C s
99 -10.013028 4 C py 97 9.274049 4 C s
213 7.784701 8 C s 214 7.134936 8 C px
215 7.122079 8 C py 245 6.980911 9 C pz
216 6.905271 8 C pz 244 -6.816124 9 C py
Vector 212 Occ=0.000000D+00 E= 1.662426D+00
MO Center= 9.9D-02, 2.5D-01, 8.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -24.611042 9 C s 155 24.281892 6 C s
126 -21.274326 5 C s 184 -19.339685 7 C s
97 18.240252 4 C s 213 17.828352 8 C s
157 -6.105752 6 C py 39 5.284591 2 N s
100 5.177403 4 C pz 98 4.916111 4 C px
Vector 213 Occ=0.000000D+00 E= 1.696822D+00
MO Center= -3.0D-02, 1.3D-01, -4.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.566230 5 C s 155 -13.137532 6 C s
216 8.455684 8 C pz 214 7.879073 8 C px
245 7.171566 9 C pz 243 6.714613 9 C px
99 -6.373045 4 C py 271 -5.783836 10 N s
273 -5.800188 10 N py 213 -5.686343 8 C s
Vector 214 Occ=0.000000D+00 E= 1.719158D+00
MO Center= -5.8D-01, -2.6D-02, -6.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.214857 2 N s 271 -7.177792 10 N s
216 5.262110 8 C pz 186 4.889759 7 C py
214 4.885077 8 C px 155 -4.425011 6 C s
368 4.250927 14 O s 100 4.136774 4 C pz
242 3.826085 9 C s 98 3.740799 4 C px
Vector 215 Occ=0.000000D+00 E= 1.728598D+00
MO Center= 4.6D-01, 6.3D-01, 4.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.429730 8 C s 242 -6.940427 9 C s
215 -6.485404 8 C py 99 5.898774 4 C py
128 5.717718 5 C py 245 -5.469068 9 C pz
271 -5.413722 10 N s 159 5.189397 6 C s
133 -4.971491 5 C pz 243 -4.920506 9 C px
Vector 216 Occ=0.000000D+00 E= 1.746846D+00
MO Center= 5.2D-01, -9.3D-01, 6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
232 -1.014005 8 C dzz 199 0.945171 7 C dxy
272 -0.876763 10 N px 227 0.838562 8 C dxx
202 -0.822433 7 C dyz 144 0.783728 5 C dyz
228 -0.779656 8 C dxy 286 -0.782180 10 N dxy
112 -0.756001 4 C dxy 170 0.737236 6 C dxy
Vector 217 Occ=0.000000D+00 E= 1.747288D+00
MO Center= -4.2D-01, -2.5D-02, -4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.687122 7 C s 213 -5.838065 8 C s
215 -5.818359 8 C py 271 -5.567461 10 N s
244 3.332498 9 C py 187 -2.950689 7 C pz
185 -2.895044 7 C px 304 2.768597 11 O s
343 -2.617926 13 O s 248 2.486049 9 C py
Vector 218 Occ=0.000000D+00 E= 1.776252D+00
MO Center= 7.6D-01, -1.8D-01, 8.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.911141 9 C s 273 -5.180825 10 N py
339 -5.029835 13 O s 213 -3.952843 8 C s
99 3.847748 4 C py 39 3.527812 2 N s
216 3.511078 8 C pz 214 3.113609 8 C px
275 -3.104219 10 N s 128 2.850262 5 C py
Vector 219 Occ=0.000000D+00 E= 1.810531D+00
MO Center= 4.7D-01, 2.6D-01, 4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.724177 9 C s 213 4.542494 8 C s
39 -3.635743 2 N s 159 3.310525 6 C s
130 -3.141748 5 C s 188 2.992690 7 C s
155 2.946749 6 C s 300 -2.823118 11 O s
101 -2.588656 4 C s 103 -2.075974 4 C py
Vector 220 Occ=0.000000D+00 E= 1.820579D+00
MO Center= -1.3D+00, 4.4D-01, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.156903 4 C dzz 111 1.134408 4 C dxx
257 -0.975376 9 C dxy 260 0.977841 9 C dyz
40 0.920819 2 N px 42 -0.863588 2 N pz
141 0.701675 5 C dxy 53 0.613855 2 N dxx
58 -0.614172 2 N dzz 228 0.610000 8 C dxy
Vector 221 Occ=0.000000D+00 E= 1.859212D+00
MO Center= -2.1D-01, 6.9D-01, -2.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.615166 2 N s 97 -5.596319 4 C s
213 -4.529229 8 C s 389 -4.197008 15 H s
42 3.687193 2 N pz 271 3.641788 10 N s
40 3.358646 2 N px 98 3.138485 4 C px
100 3.099133 4 C pz 186 -3.059189 7 C py
Vector 222 Occ=0.000000D+00 E= 1.876221D+00
MO Center= 8.5D-01, -1.5D-01, 9.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.548363 7 C dxy 202 -1.474213 7 C dyz
231 -1.208604 8 C dyz 112 -1.200464 4 C dxy
115 1.182578 4 C dyz 228 1.159163 8 C dxy
144 0.880834 5 C dyz 141 -0.822390 5 C dxy
170 0.801972 6 C dxy 261 -0.779052 9 C dzz
Vector 223 Occ=0.000000D+00 E= 1.886794D+00
MO Center= -1.3D-01, -2.7D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.078232 7 C s 271 -6.688626 10 N s
215 -6.102282 8 C py 273 -4.213105 10 N py
130 4.093231 5 C s 101 3.662404 4 C s
159 -3.609553 6 C s 188 -3.340269 7 C s
187 -3.231178 7 C pz 216 3.141287 8 C pz
Vector 224 Occ=0.000000D+00 E= 1.921250D+00
MO Center= -2.1D-01, 2.4D-01, -2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.121565 10 N s 39 -6.726601 2 N s
215 6.743728 8 C py 216 -6.463157 8 C pz
100 -6.292026 4 C pz 273 5.680740 10 N py
98 -5.628036 4 C px 184 -5.517582 7 C s
214 -5.472715 8 C px 126 5.045912 5 C s
Vector 225 Occ=0.000000D+00 E= 1.965173D+00
MO Center= 4.9D-01, -3.4D-01, 5.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 8.574875 7 C py 99 -6.505913 4 C py
214 6.423809 8 C px 216 6.254827 8 C pz
215 5.997823 8 C py 271 -4.622834 10 N s
242 4.539470 9 C s 97 -4.469738 4 C s
128 -4.403400 5 C py 245 3.927200 9 C pz
Vector 226 Occ=0.000000D+00 E= 1.996210D+00
MO Center= -1.1D+00, 5.2D-01, -1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.476438 2 N s 271 4.902571 10 N s
41 -4.221322 2 N py 126 -4.038226 5 C s
68 -3.852692 3 O s 99 3.639624 4 C py
43 -3.607248 2 N s 273 3.140010 10 N py
242 2.613648 9 C s 213 -2.246707 8 C s
Vector 227 Occ=0.000000D+00 E= 2.015953D+00
MO Center= -1.5D+00, 1.2D-01, -1.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -13.719601 9 C s 39 12.748207 2 N s
99 -7.117944 4 C py 41 5.967379 2 N py
10 -4.800691 1 O s 43 -4.611484 2 N s
213 4.529656 8 C s 216 -4.497975 8 C pz
214 -4.352862 8 C px 100 3.869891 4 C pz
Vector 228 Occ=0.000000D+00 E= 2.036579D+00
MO Center= 6.4D-02, -1.8D-01, 8.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.158765 9 C s 213 -9.573226 8 C s
97 -8.717423 4 C s 99 7.068873 4 C py
271 7.027653 10 N s 216 6.431164 8 C pz
214 6.134527 8 C px 244 5.628808 9 C py
41 -4.288954 2 N py 100 -3.434366 4 C pz
Vector 229 Occ=0.000000D+00 E= 2.052293D+00
MO Center= 6.2D-02, -2.7D-01, 9.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.903269 10 N s 39 -12.500371 2 N s
215 7.168930 8 C py 273 5.461845 10 N py
98 -4.866483 4 C px 100 -4.758885 4 C pz
99 -4.350559 4 C py 130 3.792793 5 C s
159 -3.746551 6 C s 126 3.502047 5 C s
Vector 230 Occ=0.000000D+00 E= 2.093771D+00
MO Center= 1.4D+00, -6.0D-01, 1.5D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -0.795260 7 C dzz 198 0.754534 7 C dxx
382 0.747996 14 O dxx 387 -0.728354 14 O dzz
272 0.710432 10 N px 274 -0.686218 10 N pz
276 -0.636851 10 N px 369 -0.634198 14 O px
278 0.619656 10 N pz 371 0.594226 14 O pz
Vector 231 Occ=0.000000D+00 E= 2.102563D+00
MO Center= -7.9D-01, 5.5D-01, -9.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.559317 2 N s 213 5.530119 8 C s
242 -5.224737 9 C s 271 3.073937 10 N s
322 3.004199 12 H s 142 2.970871 5 C dxz
259 2.898141 9 C dyy 238 2.681080 9 C s
114 -2.660157 4 C dyy 99 -2.464039 4 C py
Vector 232 Occ=0.000000D+00 E= 2.112251D+00
MO Center= -8.9D-03, -1.7D-01, 7.0D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.387568 10 N s 242 -11.909515 9 C s
39 -9.391364 2 N s 215 8.035186 8 C py
216 -6.640223 8 C pz 99 -5.852672 4 C py
97 5.568034 4 C s 214 -5.521808 8 C px
244 -5.542181 9 C py 273 5.472356 10 N py
Vector 233 Occ=0.000000D+00 E= 2.169140D+00
MO Center= 1.5D+00, -4.8D-01, 1.6D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.042056 14 O dxy 386 -0.899069 14 O dyz
286 -0.820593 10 N dxy 289 0.778476 10 N dyz
228 -0.739632 8 C dxy 357 0.699638 13 O dyz
354 -0.684907 13 O dxy 231 0.675690 8 C dyz
327 0.634433 12 H px 198 -0.619664 7 C dxx
Vector 234 Occ=0.000000D+00 E= 2.175470D+00
MO Center= -4.0D-01, 3.1D-01, -4.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.719784 5 C s 39 3.619995 2 N s
155 3.417437 6 C s 99 -3.307532 4 C py
159 -3.186476 6 C s 242 -3.103156 9 C s
101 3.039393 4 C s 322 -2.898845 12 H s
259 -2.583594 9 C dyy 184 -2.413807 7 C s
Vector 235 Occ=0.000000D+00 E= 2.209159D+00
MO Center= -1.9D+00, 6.3D-01, -2.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.109720 1 O dxy 83 -1.056368 3 O dxy
28 -1.025427 1 O dyz 86 1.004394 3 O dyz
53 -0.949830 2 N dxx 58 0.954095 2 N dzz
102 0.751217 4 C px 104 -0.705823 4 C pz
44 -0.676050 2 N px 40 0.653788 2 N px
Vector 236 Occ=0.000000D+00 E= 2.227892D+00
MO Center= 8.7D-01, -3.8D-01, 9.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.034340 10 N s 184 -4.789243 7 C s
201 4.760046 7 C dyy 215 3.833596 8 C py
242 3.597071 9 C s 144 3.399168 5 C dyz
141 3.219126 5 C dxy 209 -3.202136 8 C s
267 -2.954731 10 N s 171 -2.822284 6 C dxz
Vector 237 Occ=0.000000D+00 E= 2.240788D+00
MO Center= 1.4D+00, -7.7D-01, 1.6D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.181863 8 C dxy 231 -1.075813 8 C dyz
198 0.936874 7 C dxx 203 -0.924536 7 C dzz
290 0.852028 10 N dzz 285 -0.816776 10 N dxx
369 -0.739139 14 O px 314 -0.702081 11 O dxx
371 0.695671 14 O pz 319 0.649392 11 O dzz
Vector 238 Occ=0.000000D+00 E= 2.300364D+00
MO Center= -1.4D-01, 1.3D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 9.274721 16 H s 259 -7.094584 9 C dyy
113 6.436699 4 C dxz 257 -6.028677 9 C dxy
97 -5.844454 4 C s 43 5.597365 2 N s
260 -5.283147 9 C dyz 238 -5.002147 9 C s
242 4.843861 9 C s 116 4.687563 4 C dzz
Vector 239 Occ=0.000000D+00 E= 2.331133D+00
MO Center= 3.7D-01, 3.3D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.474365 2 N s 271 4.070663 10 N s
389 -3.591281 15 H s 230 3.496457 8 C dyy
372 -3.365878 14 O s 213 -3.337275 8 C s
322 3.187274 12 H s 275 3.037749 10 N s
143 2.932314 5 C dyy 184 2.921193 7 C s
Vector 240 Occ=0.000000D+00 E= 2.347115D+00
MO Center= 2.1D-01, -1.0D+00, 3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -1.163487 10 N dyz 286 1.134063 10 N dxy
54 0.983801 2 N dxy 354 0.975522 13 O dxy
357 -0.962155 13 O dyz 57 -0.934270 2 N dyz
315 -0.623081 11 O dxy 232 0.611927 8 C dzz
285 0.593583 10 N dxx 227 -0.589370 8 C dxx
Vector 241 Occ=0.000000D+00 E= 2.385775D+00
MO Center= -1.0D+00, 1.0D-01, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.654482 2 N dxy 57 -1.551414 2 N dyz
112 -1.053373 4 C dxy 115 0.996925 4 C dyz
25 0.809293 1 O dxy 86 -0.751217 3 O dyz
83 0.707020 3 O dxy 199 0.691817 7 C dxy
28 -0.676722 1 O dyz 202 -0.668320 7 C dyz
Vector 242 Occ=0.000000D+00 E= 2.394605D+00
MO Center= 3.4D-02, -2.5D-01, 6.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.081274 10 N s 300 -5.664265 11 O s
242 -4.947568 9 C s 322 4.779146 12 H s
39 -3.701375 2 N s 304 -3.402519 11 O s
372 -3.344660 14 O s 273 2.929758 10 N py
99 -2.776073 4 C py 216 -2.543202 8 C pz
Vector 243 Occ=0.000000D+00 E= 2.474840D+00
MO Center= 7.9D-01, 1.4D-02, 8.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.547586 14 O s 39 -6.334698 2 N s
184 -5.500476 7 C s 271 -5.001570 10 N s
242 4.674505 9 C s 186 4.511774 7 C py
214 4.350143 8 C px 216 4.333365 8 C pz
370 -3.322394 14 O py 215 3.033888 8 C py
Vector 244 Occ=0.000000D+00 E= 2.550458D+00
MO Center= 8.4D-01, -6.9D-01, 9.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.704644 11 O s 271 -6.705603 10 N s
242 4.766930 9 C s 273 -3.944063 10 N py
230 3.758130 8 C dyy 130 3.437077 5 C s
399 3.442883 16 H s 302 3.209258 11 O py
188 -3.159036 7 C s 328 3.116667 12 H py
Vector 245 Occ=0.000000D+00 E= 2.563215D+00
MO Center= 1.1D+00, -8.0D-01, 1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.143893 11 O s 275 3.984334 10 N s
215 3.626193 8 C py 274 -3.414205 10 N pz
372 -3.367674 14 O s 304 -3.328179 11 O s
231 3.237424 8 C dyz 228 3.069505 8 C dxy
272 -3.040546 10 N px 260 3.007433 9 C dyz
Vector 246 Occ=0.000000D+00 E= 2.620372D+00
MO Center= 9.7D-01, -2.9D-01, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.547738 14 O s 275 4.875346 10 N s
213 -3.672969 8 C s 209 3.301707 8 C s
187 -3.104816 7 C pz 216 2.905458 8 C pz
214 2.820576 8 C px 185 -2.789631 7 C px
343 -2.723383 13 O s 273 -2.688573 10 N py
Vector 247 Occ=0.000000D+00 E= 2.633098D+00
MO Center= -1.7D+00, 4.9D-01, -1.9D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.114744 2 N s 10 -7.162281 1 O s
68 -5.737910 3 O s 43 -4.821537 2 N s
12 3.519034 1 O py 70 -2.965448 3 O py
300 2.901797 11 O s 242 2.701424 9 C s
339 -2.620390 13 O s 188 2.297605 7 C s
Vector 248 Occ=0.000000D+00 E= 2.657729D+00
MO Center= -7.6D-02, -2.1D+00, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 9.305131 13 O s 68 -5.327743 3 O s
273 5.288557 10 N py 341 4.431746 13 O py
271 -4.258240 10 N s 216 -3.935612 8 C pz
214 -3.810464 8 C px 41 -3.627579 2 N py
39 3.109912 2 N s 275 2.998270 10 N s
Vector 249 Occ=0.000000D+00 E= 2.669620D+00
MO Center= 7.0D-02, -3.0D-01, 1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.760817 14 O s 41 -5.154160 2 N py
10 4.860625 1 O s 68 -4.731794 3 O s
242 4.381165 9 C s 130 4.349943 5 C s
99 4.226642 4 C py 188 -3.814582 7 C s
275 -3.741715 10 N s 187 -3.717944 7 C pz
Vector 250 Occ=0.000000D+00 E= 2.693252D+00
MO Center= -8.3D-01, 1.0D-01, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.943282 9 C s 41 -6.586429 2 N py
368 -5.999306 14 O s 10 5.892946 1 O s
68 -5.758282 3 O s 99 5.223797 4 C py
339 -4.367254 13 O s 244 3.382780 9 C py
14 3.154724 1 O s 45 -3.155608 2 N py
Vector 251 Occ=0.000000D+00 E= 2.736381D+00
MO Center= 1.3D-01, 5.9D-01, 8.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.472873 9 C px 181 0.469943 7 C px
210 0.461248 8 C px 183 -0.442121 7 C pz
94 0.437917 4 C px 241 -0.436237 9 C pz
212 -0.428253 8 C pz 235 -0.417379 9 C px
96 -0.409785 4 C pz 177 -0.396949 7 C px
Vector 252 Occ=0.000000D+00 E= 2.768129D+00
MO Center= -2.8D-01, 4.8D-01, -3.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.450356 10 N s 399 4.551277 16 H s
115 -4.185330 4 C dyz 112 -4.028556 4 C dxy
41 -3.785239 2 N py 257 -3.343640 9 C dxy
259 -3.310539 9 C dyy 68 -3.270376 3 O s
231 -3.245427 8 C dyz 343 -3.176968 13 O s
Vector 253 Occ=0.000000D+00 E= 2.788291D+00
MO Center= 1.5D+00, -1.0D-02, 1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 -4.411454 12 H s 213 4.124792 8 C s
300 3.798947 11 O s 186 3.144411 7 C py
215 2.965766 8 C py 339 -2.971175 13 O s
372 -2.905297 14 O s 214 2.696332 8 C px
370 -2.601669 14 O py 216 2.582692 8 C pz
Vector 254 Occ=0.000000D+00 E= 2.837413D+00
MO Center= -1.6D+00, 4.4D-01, -1.8D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.265613 2 N s 39 4.911365 2 N s
213 4.123484 8 C s 271 -3.783160 10 N s
114 -3.649640 4 C dyy 14 -3.522446 1 O s
126 -3.496489 5 C s 72 -3.287297 3 O s
275 -3.060922 10 N s 368 -3.068907 14 O s
Vector 255 Occ=0.000000D+00 E= 2.902561D+00
MO Center= 4.6D-01, -2.1D-01, 5.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.567842 11 O s 238 4.257133 9 C s
273 3.752231 10 N py 275 3.649631 10 N s
229 -3.542904 8 C dxz 322 3.285349 12 H s
339 3.120867 13 O s 372 -3.098955 14 O s
202 -3.071120 7 C dyz 399 -2.987894 16 H s
Vector 256 Occ=0.000000D+00 E= 2.922583D+00
MO Center= 1.4D+00, -1.0D+00, 1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.474972 14 O s 271 -4.634782 10 N s
304 4.079326 11 O s 328 -3.924144 12 H py
300 -3.308058 11 O s 322 -3.315547 12 H s
275 -3.075029 10 N s 155 -3.052626 6 C s
242 2.941026 9 C s 184 2.657445 7 C s
Vector 257 Occ=0.000000D+00 E= 2.950324D+00
MO Center= -3.5D-01, 4.6D-01, -4.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.949826 4 C px 96 -0.892037 4 C pz
210 -0.691383 8 C px 90 -0.679067 4 C px
212 0.652068 8 C pz 92 0.637648 4 C pz
206 0.484948 8 C px 208 -0.456683 8 C pz
123 -0.423154 5 C px 125 0.400076 5 C pz
Vector 258 Occ=0.000000D+00 E= 2.954027D+00
MO Center= 5.6D-02, 1.1D+00, -4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.921024 5 C px 125 -0.865407 5 C pz
119 -0.678218 5 C px 121 0.638192 5 C pz
210 -0.593355 8 C px 212 0.559029 8 C pz
112 -0.511266 4 C dxy 115 0.499530 4 C dyz
181 -0.452327 7 C px 183 0.424966 7 C pz
Vector 259 Occ=0.000000D+00 E= 2.991773D+00
MO Center= 2.7D-01, 8.6D-01, 2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.826852 6 C px 154 -0.778074 6 C pz
210 -0.661404 8 C px 212 0.622489 8 C pz
148 -0.609169 6 C px 150 0.572729 6 C pz
94 -0.542096 4 C px 96 0.509924 4 C pz
206 0.463102 8 C px 239 0.452727 9 C px
Vector 260 Occ=0.000000D+00 E= 3.001391D+00
MO Center= 5.5D-01, 1.0D-01, 5.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 1.020357 7 C px 183 -0.960825 7 C pz
239 -0.841402 9 C px 241 0.791209 9 C pz
177 -0.701448 7 C px 179 0.660571 7 C pz
235 0.580328 9 C px 237 -0.545726 9 C pz
227 -0.479990 8 C dxx 232 0.467684 8 C dzz
Vector 261 Occ=0.000000D+00 E= 3.038187D+00
MO Center= 1.5D+00, -2.5D-01, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 7.327773 12 H s 159 4.733317 6 C s
321 -4.559663 12 H s 275 -4.250084 10 N s
271 -3.805498 10 N s 130 -3.642851 5 C s
101 -3.607999 4 C s 278 -3.512495 10 N pz
368 3.381819 14 O s 276 -3.270008 10 N px
Vector 262 Occ=0.000000D+00 E= 3.120430D+00
MO Center= -3.2D-01, 9.6D-01, -4.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.281113 5 C s 389 4.731561 15 H s
242 -4.060264 9 C s 244 -3.929850 9 C py
128 -3.745001 5 C py 343 3.689871 13 O s
399 -3.674163 16 H s 213 3.505536 8 C s
215 3.431796 8 C py 122 -3.386290 5 C s
Vector 263 Occ=0.000000D+00 E= 3.164665D+00
MO Center= 3.5D-01, 3.4D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.347312 9 C s 213 -5.854960 8 C s
72 -4.622326 3 O s 45 -4.037496 2 N py
275 -3.535809 10 N s 244 3.419668 9 C py
215 -3.272740 8 C py 271 -2.960840 10 N s
399 2.763444 16 H s 14 2.676558 1 O s
Vector 264 Occ=0.000000D+00 E= 3.195908D+00
MO Center= 7.1D-02, 6.8D-01, 1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -0.632602 9 C dxy 152 0.625937 6 C px
260 0.624198 9 C dyz 154 -0.589358 6 C pz
239 -0.546472 9 C px 123 -0.540280 5 C px
181 -0.523837 7 C px 218 0.525046 8 C px
241 0.513472 9 C pz 102 0.508234 4 C px
Vector 265 Occ=0.000000D+00 E= 3.224795D+00
MO Center= 1.6D-02, 6.8D-01, -4.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.590218 4 C dxy 109 -0.541521 4 C dyz
112 -0.495716 4 C dxy 115 0.449184 4 C dyz
193 0.439125 7 C dxy 251 -0.437408 9 C dxy
196 -0.417285 7 C dyz 255 -0.400781 9 C dzz
134 -0.388763 5 C dxx 139 0.372830 5 C dzz
Vector 266 Occ=0.000000D+00 E= 3.265736D+00
MO Center= -4.0D-01, 5.7D-01, -4.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.222967 9 C s 213 -5.791301 8 C s
43 5.714101 2 N s 126 5.412452 5 C s
97 -5.381094 4 C s 184 4.288144 7 C s
14 -3.531383 1 O s 72 -3.272181 3 O s
368 3.206229 14 O s 244 3.075086 9 C py
Vector 267 Occ=0.000000D+00 E= 3.271257D+00
MO Center= 2.5D-01, 7.0D-01, 2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.480619 6 C px 154 -0.452281 6 C pz
135 0.417489 5 C dxy 164 0.394462 6 C dxy
167 -0.389255 6 C dyz 254 0.374245 9 C dyz
138 -0.357758 5 C dyz 251 -0.345835 9 C dxy
148 -0.334745 6 C px 197 -0.336227 7 C dzz
Vector 268 Occ=0.000000D+00 E= 3.309649D+00
MO Center= 1.0D+00, -3.6D-01, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.560291 11 O s 275 7.389982 10 N s
368 -7.170171 14 O s 242 -6.194517 9 C s
213 5.956333 8 C s 300 5.746133 11 O s
184 -4.702974 7 C s 215 4.113338 8 C py
14 -3.815349 1 O s 244 -3.787606 9 C py
Vector 269 Occ=0.000000D+00 E= 3.355484D+00
MO Center= 3.5D-01, -1.8D+00, 5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.820561 13 O s 339 -10.390703 13 O s
304 -7.437912 11 O s 43 7.293991 2 N s
159 5.936730 6 C s 275 -5.938752 10 N s
277 5.779187 10 N py 68 4.763159 3 O s
101 -4.740569 4 C s 276 4.738755 10 N px
Vector 270 Occ=0.000000D+00 E= 3.376923D+00
MO Center= -1.1D+00, -3.1D-01, -1.1D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.367554 3 O s 68 -9.651814 3 O s
45 6.408285 2 N py 242 6.265991 9 C s
14 -5.786986 1 O s 213 -5.028470 8 C s
10 4.632814 1 O s 43 -4.643344 2 N s
159 -4.399011 6 C s 368 4.167034 14 O s
Vector 271 Occ=0.000000D+00 E= 3.386661D+00
MO Center= -1.2D+00, 1.2D+00, -1.4D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.071587 1 O s 10 -10.761140 1 O s
43 -8.979930 2 N s 45 -7.681308 2 N py
304 -5.991700 11 O s 300 5.208962 11 O s
130 4.733339 5 C s 126 4.549798 5 C s
159 -4.228726 6 C s 72 -4.198606 3 O s
Vector 272 Occ=0.000000D+00 E= 3.416318D+00
MO Center= -1.1D-01, 7.7D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.259568 13 O s 275 -7.141819 10 N s
72 6.787515 3 O s 339 -6.652112 13 O s
242 6.365853 9 C s 68 -5.502113 3 O s
43 -5.321516 2 N s 219 -3.880617 8 C py
159 3.713214 6 C s 45 3.559475 2 N py
Vector 273 Occ=0.000000D+00 E= 3.426305D+00
MO Center= -1.2D-01, 7.7D-01, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.754468 9 C dxy 254 -0.719914 9 C dyz
112 0.682203 4 C dxy 115 -0.633831 4 C dyz
135 0.516919 5 C dxy 145 -0.500966 5 C dzz
260 0.464623 9 C dyz 257 -0.461195 9 C dxy
140 0.452161 5 C dxx 106 -0.433139 4 C dxy
Vector 274 Occ=0.000000D+00 E= 3.435401D+00
MO Center= 4.4D-01, 1.4D-01, 4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.954174 11 O s 368 -7.531689 14 O s
300 -7.326655 11 O s 242 -6.737316 9 C s
130 5.431331 5 C s 101 4.887660 4 C s
159 -4.820705 6 C s 72 4.009201 3 O s
188 -3.900497 7 C s 275 -3.743774 10 N s
Vector 275 Occ=0.000000D+00 E= 3.445863D+00
MO Center= 1.0D-01, 8.8D-01, 2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.480673 9 C s 97 -4.691410 4 C s
39 -2.962908 2 N s 126 2.976225 5 C s
244 2.788544 9 C py 343 2.777449 13 O s
304 -2.756029 11 O s 300 2.707167 11 O s
100 -2.573629 4 C pz 184 2.572190 7 C s
Vector 276 Occ=0.000000D+00 E= 3.461355D+00
MO Center= -5.0D-01, 4.1D-01, -5.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.463028 4 C s 43 -7.558560 2 N s
159 -6.017206 6 C s 130 5.208988 5 C s
101 4.902073 4 C s 188 -4.165728 7 C s
14 4.042913 1 O s 131 3.977236 5 C px
133 3.995248 5 C pz 242 -3.930107 9 C s
Vector 277 Occ=0.000000D+00 E= 3.490727D+00
MO Center= 2.7D-01, 7.8D-01, 2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.540295 8 C dyz 222 -0.511722 8 C dxy
98 -0.482043 4 C px 138 -0.465382 5 C dyz
134 0.449542 5 C dxx 100 0.431018 4 C pz
231 -0.426108 8 C dyz 135 0.418600 5 C dxy
192 0.418275 7 C dxx 139 -0.407180 5 C dzz
Vector 278 Occ=0.000000D+00 E= 3.495869D+00
MO Center= 4.1D-01, 7.9D-01, 3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.831300 7 C dxy 199 -0.741602 7 C dxy
196 -0.726625 7 C dyz 202 0.651234 7 C dyz
164 -0.630015 6 C dxy 167 0.585283 6 C dyz
216 0.519718 8 C pz 214 -0.502836 8 C px
109 0.413445 4 C dyz 106 -0.388797 4 C dxy
Vector 279 Occ=0.000000D+00 E= 3.503560D+00
MO Center= 8.0D-01, 7.2D-01, 7.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.241857 14 O s 300 4.920835 11 O s
304 -4.804699 11 O s 43 4.537499 2 N s
126 -4.386013 5 C s 271 -3.717200 10 N s
159 3.630122 6 C s 130 -3.555578 5 C s
101 -3.164387 4 C s 187 -2.997112 7 C pz
Vector 280 Occ=0.000000D+00 E= 3.534378D+00
MO Center= 3.4D-01, 8.1D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.650748 5 C dxy 138 -0.610760 5 C dyz
192 -0.530297 7 C dxx 222 0.505742 8 C dxy
141 -0.492557 5 C dxy 197 0.490582 7 C dzz
202 -0.473635 7 C dyz 144 0.470197 5 C dyz
196 0.464425 7 C dyz 228 -0.453682 8 C dxy
Vector 281 Occ=0.000000D+00 E= 3.550342D+00
MO Center= 4.1D-01, -1.7D-01, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.431047 9 C s 275 -6.782343 10 N s
155 -4.825283 6 C s 339 -4.515909 13 O s
43 -3.714873 2 N s 304 3.400831 11 O s
273 -3.197507 10 N py 343 3.126328 13 O s
229 2.908500 8 C dxz 72 2.874186 3 O s
Vector 282 Occ=0.000000D+00 E= 3.560772D+00
MO Center= 1.9D-01, 1.0D+00, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.013942 9 C s 97 -9.822117 4 C s
155 -9.319695 6 C s 126 7.496842 5 C s
100 -5.855950 4 C pz 98 -5.322036 4 C px
39 -5.094245 2 N s 213 -5.084121 8 C s
244 4.801966 9 C py 128 -3.794870 5 C py
Vector 283 Occ=0.000000D+00 E= 3.600303D+00
MO Center= -1.3D-01, 2.5D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.194147 9 C s 155 3.723065 6 C s
97 -3.682691 4 C s 213 -3.453271 8 C s
14 -2.279646 1 O s 248 2.186713 9 C py
215 -2.153965 8 C py 126 -2.090625 5 C s
186 -1.953279 7 C py 39 1.925091 2 N s
Vector 284 Occ=0.000000D+00 E= 3.620441D+00
MO Center= 1.1D-01, 7.0D-01, 4.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.823894 8 C s 275 4.742699 10 N s
126 4.396979 5 C s 242 -4.334483 9 C s
130 -3.798642 5 C s 271 3.582351 10 N s
186 -3.362167 7 C py 304 -3.277836 11 O s
216 -3.225634 8 C pz 188 3.045036 7 C s
Vector 285 Occ=0.000000D+00 E= 3.644422D+00
MO Center= 1.2D-01, 2.5D-01, 1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.778601 4 C dxy 112 -0.744520 4 C dxy
109 -0.729328 4 C dyz 115 0.700844 4 C dyz
231 0.698142 8 C dyz 199 -0.652871 7 C dxy
202 0.654846 7 C dyz 227 -0.646684 8 C dxx
228 -0.627984 8 C dxy 232 0.587248 8 C dzz
Vector 286 Occ=0.000000D+00 E= 3.678837D+00
MO Center= -1.4D-01, 7.5D-01, -2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.927750 8 C s 99 3.294966 4 C py
155 -3.088509 6 C s 39 2.909930 2 N s
184 -2.564829 7 C s 245 -2.525410 9 C pz
243 -2.466799 9 C px 389 2.411461 15 H s
97 -2.285652 4 C s 112 -2.214471 4 C dxy
Vector 287 Occ=0.000000D+00 E= 3.689552D+00
MO Center= -2.3D-01, 6.8D-01, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.094632 5 C s 99 -8.170185 4 C py
216 4.746823 8 C pz 245 4.679267 9 C pz
214 4.600749 8 C px 243 4.288230 9 C px
41 3.977704 2 N py 186 3.620059 7 C py
128 -3.479747 5 C py 213 -3.467311 8 C s
Vector 288 Occ=0.000000D+00 E= 3.690147D+00
MO Center= 4.3D-01, 6.1D-01, 4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.839568 6 C dxy 228 -0.803896 8 C dxy
167 -0.773015 6 C dyz 231 0.650479 8 C dyz
170 -0.617700 6 C dxy 260 -0.584919 9 C dyz
199 -0.571677 7 C dxy 202 0.562710 7 C dyz
173 0.543156 6 C dyz 193 0.541189 7 C dxy
Vector 289 Occ=0.000000D+00 E= 3.700361D+00
MO Center= 2.3D-01, 5.0D-01, 1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.138956 8 C dxy 231 -1.020716 8 C dyz
222 -0.850958 8 C dxy 225 0.763803 8 C dyz
203 -0.652801 7 C dzz 198 0.634464 7 C dxx
111 -0.590631 4 C dxx 116 0.543922 4 C dzz
105 0.519025 4 C dxx 115 0.506536 4 C dyz
Vector 290 Occ=0.000000D+00 E= 3.723326D+00
MO Center= 7.5D-01, 4.5D-01, 7.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.980059 7 C s 275 -4.726898 10 N s
97 -4.313189 4 C s 213 4.213310 8 C s
214 -4.042378 8 C px 216 -3.976885 8 C pz
242 -3.432812 9 C s 215 -3.345898 8 C py
300 -3.184510 11 O s 245 -2.919729 9 C pz
Vector 291 Occ=0.000000D+00 E= 3.738178D+00
MO Center= -1.5D-01, 6.6D-01, -2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.902989 9 C dxy 260 -0.806147 9 C dyz
251 -0.669400 9 C dxy 116 0.597123 4 C dzz
254 0.584547 9 C dyz 111 -0.556555 4 C dxx
112 0.522225 4 C dxy 98 -0.499920 4 C px
141 -0.494484 5 C dxy 144 0.490298 5 C dyz
Vector 292 Occ=0.000000D+00 E= 3.759190D+00
MO Center= -1.2D-01, 9.0D-01, -2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 -0.789154 6 C dyz 170 0.781218 6 C dxy
141 -0.748742 5 C dxy 111 -0.708977 4 C dxx
116 0.691592 4 C dzz 156 -0.652489 6 C px
127 0.631950 5 C px 144 0.629148 5 C dyz
158 0.612501 6 C pz 129 -0.595937 5 C pz
Vector 293 Occ=0.000000D+00 E= 3.811418D+00
MO Center= 1.2D-01, 5.3D-01, 7.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.469167 8 C s 184 8.232081 7 C s
215 -4.992668 8 C py 155 -4.620850 6 C s
43 -3.696599 2 N s 14 3.176162 1 O s
114 3.023733 4 C dyy 186 -2.919456 7 C py
339 2.463615 13 O s 97 2.406586 4 C s
Vector 294 Occ=0.000000D+00 E= 3.816591D+00
MO Center= 2.2D-01, 5.0D-01, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.656857 4 C s 126 -13.889959 5 C s
155 13.787365 6 C s 184 -12.163632 7 C s
242 -9.935134 9 C s 213 8.838403 8 C s
244 -8.222327 9 C py 215 6.806559 8 C py
100 5.088597 4 C pz 128 4.979925 5 C py
Vector 295 Occ=0.000000D+00 E= 3.861991D+00
MO Center= 4.7D-01, 9.5D-01, 4.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.752726 6 C s 184 -8.942559 7 C s
213 7.416995 8 C s 126 -6.630676 5 C s
242 -6.306823 9 C s 187 4.816764 7 C pz
97 4.755257 4 C s 185 4.540474 7 C px
215 4.481839 8 C py 157 -4.059105 6 C py
Vector 296 Occ=0.000000D+00 E= 3.873365D+00
MO Center= 1.8D-01, 8.4D-01, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.090518 4 C dxy 115 -1.031768 4 C dyz
199 -0.917452 7 C dxy 202 0.848933 7 C dyz
140 0.715656 5 C dxx 174 -0.713172 6 C dzz
145 -0.664726 5 C dzz 169 0.666245 6 C dxx
227 -0.635736 8 C dxx 261 0.636618 9 C dzz
Vector 297 Occ=0.000000D+00 E= 3.887966D+00
MO Center= 4.5D-01, 8.4D-01, 4.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.057904 6 C s 184 -6.776591 7 C s
97 4.445596 4 C s 126 -4.291678 5 C s
180 2.883305 7 C s 368 -2.889424 14 O s
213 2.832414 8 C s 304 -2.488997 11 O s
157 -2.462114 6 C py 389 2.417155 15 H s
Vector 298 Occ=0.000000D+00 E= 3.907431D+00
MO Center= -8.8D-02, -7.4D-01, -2.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.917236 10 N px 270 -0.864235 10 N pz
218 -0.789864 8 C px 220 0.730184 8 C pz
36 -0.714896 2 N px 276 0.701900 10 N px
264 -0.691151 10 N px 38 0.673325 2 N pz
278 -0.661048 10 N pz 266 0.650393 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.908494D+00
MO Center= 2.5D-03, 9.0D-01, -8.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -6.922605 9 C s 213 6.563203 8 C s
99 -3.926030 4 C py 399 3.031300 16 H s
275 -2.829505 10 N s 259 -2.659591 9 C dyy
155 2.547989 6 C s 144 2.317990 5 C dyz
141 2.226589 5 C dxy 142 2.167681 5 C dxz
Vector 300 Occ=0.000000D+00 E= 3.925546D+00
MO Center= -6.4D-01, 6.7D-02, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.911387 2 N px 38 -0.856372 2 N pz
260 0.733978 9 C dyz 257 -0.718514 9 C dxy
32 -0.670732 2 N px 268 0.654162 10 N px
34 0.630449 2 N pz 270 -0.615454 10 N pz
98 0.608845 4 C px 243 -0.580681 9 C px
Vector 301 Occ=0.000000D+00 E= 3.974567D+00
MO Center= 1.9D+00, -3.8D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 0.882512 12 H px 326 -0.830255 12 H pz
327 -0.690566 12 H px 329 0.649713 12 H pz
218 0.642502 8 C px 220 -0.610223 8 C pz
199 -0.556737 7 C dxy 202 0.537237 7 C dyz
189 -0.499506 7 C px 191 0.472888 7 C pz
Vector 302 Occ=0.000000D+00 E= 4.009662D+00
MO Center= 6.6D-01, 2.0D-01, 6.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.689321 4 C s 368 2.870844 14 O s
399 2.381394 16 H s 321 -2.348607 12 H s
201 2.329167 7 C dyy 300 2.038213 11 O s
339 -1.914110 13 O s 257 -1.890414 9 C dxy
260 -1.888990 9 C dyz 186 1.791082 7 C py
Vector 303 Occ=0.000000D+00 E= 4.050728D+00
MO Center= 6.6D-02, 7.4D-01, -5.0D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.776123 7 C s 115 -3.255383 4 C dyz
155 -2.776963 6 C s 112 -2.758488 4 C dxy
142 -2.726347 5 C dxz 202 -2.509608 7 C dyz
97 -2.488801 4 C s 114 2.334008 4 C dyy
242 2.295323 9 C s 199 -2.139436 7 C dxy
Vector 304 Occ=0.000000D+00 E= 4.107510D+00
MO Center= -7.2D-01, -1.3D+00, -6.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.830993 16 H px 404 -0.780998 16 H pz
405 -0.764901 16 H px 407 0.720238 16 H pz
257 -0.703330 9 C dxy 260 0.696727 9 C dyz
254 -0.596941 9 C dyz 251 0.591965 9 C dxy
218 -0.376515 8 C px 220 0.349861 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.116689D+00
MO Center= -1.1D-01, 4.0D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.232487 5 C s 97 7.926081 4 C s
213 7.826439 8 C s 184 -6.990715 7 C s
155 6.748088 6 C s 242 -5.131290 9 C s
257 -4.568054 9 C dxy 260 -4.267553 9 C dyz
114 -4.121608 4 C dyy 201 3.922161 7 C dyy
Vector 306 Occ=0.000000D+00 E= 4.129647D+00
MO Center= -5.4D-01, 2.6D+00, -8.2D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.845406 15 H px 394 -0.797756 15 H pz
395 -0.732433 15 H px 397 0.691609 15 H pz
141 0.550728 5 C dxy 135 -0.547348 5 C dxy
138 0.471218 5 C dyz 144 -0.455524 5 C dyz
129 -0.384515 5 C pz 127 0.378745 5 C px
Vector 307 Occ=0.000000D+00 E= 4.174302D+00
MO Center= 3.0D-01, 4.2D-01, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.207840 9 C s 213 -6.798023 8 C s
97 -3.891633 4 C s 216 3.563253 8 C pz
214 3.300434 8 C px 99 3.228373 4 C py
244 3.131546 9 C py 238 -2.839780 9 C s
399 2.799610 16 H s 126 -2.710111 5 C s
Vector 308 Occ=0.000000D+00 E= 4.206459D+00
MO Center= 1.6D-01, 5.5D-02, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 3.618681 8 C dyz 184 3.491633 7 C s
228 3.153475 8 C dxy 242 -3.137835 9 C s
216 -2.799058 8 C pz 126 -2.774247 5 C s
214 -2.738460 8 C px 273 2.492332 10 N py
260 2.464128 9 C dyz 257 2.445176 9 C dxy
Vector 309 Occ=0.000000D+00 E= 4.211880D+00
MO Center= 2.0D-01, 9.5D-01, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.082893 9 C s 389 -4.639382 15 H s
144 -3.876770 5 C dyz 97 -3.726715 4 C s
143 3.158625 5 C dyy 141 -3.134273 5 C dxy
155 -3.126496 6 C s 113 -3.016972 4 C dxz
99 2.830583 4 C py 213 2.745968 8 C s
Vector 310 Occ=0.000000D+00 E= 4.298195D+00
MO Center= 1.8D-01, 3.6D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.603278 6 C s 238 5.358219 9 C s
399 -5.296213 16 H s 242 -5.258891 9 C s
259 4.577687 9 C dyy 184 -4.500327 7 C s
97 4.231258 4 C s 126 -4.163180 5 C s
151 -3.735558 6 C s 122 3.653515 5 C s
Vector 311 Occ=0.000000D+00 E= 4.319258D+00
MO Center= 5.4D-01, 4.5D-01, 5.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.587880 8 C s 184 -4.737443 7 C s
300 3.885642 11 O s 126 3.498089 5 C s
271 -3.490985 10 N s 97 -3.452502 4 C s
372 2.062476 14 O s 216 1.926181 8 C pz
273 -1.857953 10 N py 186 1.847145 7 C py
Vector 312 Occ=0.000000D+00 E= 4.339296D+00
MO Center= -2.2D-01, 3.5D-01, -2.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.472018 9 C s 97 -5.598733 4 C s
155 4.282728 6 C s 213 -3.728518 8 C s
238 -2.568257 9 C s 259 -2.283611 9 C dyy
127 -2.181551 5 C px 129 -2.165793 5 C pz
399 2.151555 16 H s 184 -2.048053 7 C s
Vector 313 Occ=0.000000D+00 E= 4.374026D+00
MO Center= 3.1D-01, 1.3D-01, 3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.220836 4 C s 201 -3.510835 7 C dyy
155 -3.447476 6 C s 151 2.644489 6 C s
229 2.583598 8 C dxz 238 -2.165518 9 C s
300 2.167924 11 O s 399 2.075407 16 H s
242 -2.033095 9 C s 180 -1.957983 7 C s
Vector 314 Occ=0.000000D+00 E= 4.383946D+00
MO Center= 1.6D+00, -1.5D-01, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.688808 12 H s 368 -3.929974 14 O s
304 -3.569299 11 O s 186 3.323543 7 C py
242 -3.216481 9 C s 99 -2.537178 4 C py
238 2.365627 9 C s 215 2.273396 8 C py
372 -2.262975 14 O s 399 -2.196587 16 H s
Vector 315 Occ=0.000000D+00 E= 4.404686D+00
MO Center= 2.2D-01, 4.0D-01, 2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.269704 9 C s 99 3.409947 4 C py
126 -3.207941 5 C s 300 2.639815 11 O s
231 -2.506715 8 C dyz 184 -2.418255 7 C s
228 -2.127528 8 C dxy 257 -2.027324 9 C dxy
304 -1.989830 11 O s 260 -1.909314 9 C dyz
Vector 316 Occ=0.000000D+00 E= 4.492151D+00
MO Center= 9.1D-02, 7.0D-01, 3.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.620470 4 C s 213 -3.806867 8 C s
114 -3.443145 4 C dyy 126 -3.295529 5 C s
368 3.252208 14 O s 128 2.425597 5 C py
113 2.411399 4 C dxz 144 1.941681 5 C dyz
304 1.945714 11 O s 187 -1.902097 7 C pz
Vector 317 Occ=0.000000D+00 E= 4.526948D+00
MO Center= 4.7D-02, -1.2D-02, 5.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.207889 6 C s 130 -2.888095 5 C s
155 -2.649585 6 C s 101 -2.521545 4 C s
126 2.281373 5 C s 399 2.279054 16 H s
133 -2.122119 5 C pz 190 2.078958 7 C py
103 -2.056126 4 C py 188 2.031415 7 C s
Vector 318 Occ=0.000000D+00 E= 4.590297D+00
MO Center= 1.4D-01, -3.6D-01, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.410931 4 C py 213 5.485021 8 C s
245 -4.909572 9 C pz 243 -4.477849 9 C px
260 -4.489964 9 C dyz 257 -4.410799 9 C dxy
231 -4.291627 8 C dyz 186 -4.233026 7 C py
216 -4.101506 8 C pz 228 -4.102123 8 C dxy
Vector 319 Occ=0.000000D+00 E= 4.597151D+00
MO Center= -8.9D-01, 4.2D-01, -9.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.634925 9 C s 99 4.582650 4 C py
97 -4.503934 4 C s 244 4.273231 9 C py
215 -3.807581 8 C py 114 3.345724 4 C dyy
213 -3.231057 8 C s 257 2.974246 9 C dxy
260 2.804343 9 C dyz 209 2.711713 8 C s
Vector 320 Occ=0.000000D+00 E= 4.766871D+00
MO Center= -7.5D-02, 5.0D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.427461 4 C s 184 -3.442087 7 C s
93 -2.850182 4 C s 126 2.846388 5 C s
368 2.755091 14 O s 155 -2.368812 6 C s
389 -2.368843 15 H s 242 2.328817 9 C s
399 -2.177713 16 H s 43 -2.048786 2 N s
Vector 321 Occ=0.000000D+00 E= 4.813143D+00
MO Center= -6.6D-02, 5.2D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 3.650640 16 H s 389 -3.277042 15 H s
242 -3.204173 9 C s 155 2.909700 6 C s
144 -2.654455 5 C dyz 257 -2.346486 9 C dxy
271 2.198030 10 N s 141 -2.180907 5 C dxy
260 -2.032582 9 C dyz 259 -1.826613 9 C dyy
Vector 322 Occ=0.000000D+00 E= 4.851413D+00
MO Center= -6.7D-01, -7.4D-02, -7.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 3.531909 16 H s 238 -2.975766 9 C s
259 -2.982417 9 C dyy 113 2.592588 4 C dxz
209 2.464313 8 C s 39 -2.290749 2 N s
122 -2.282165 5 C s 230 2.120221 8 C dyy
93 2.006259 4 C s 114 1.939071 4 C dyy
Vector 323 Occ=0.000000D+00 E= 4.938287D+00
MO Center= -1.6D+00, 4.8D-01, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.310627 2 N dxy 54 -1.256103 2 N dxy
51 -1.174167 2 N dyz 57 1.133247 2 N dyz
112 0.755805 4 C dxy 115 -0.729044 4 C dyz
52 0.377198 2 N dzz 58 -0.319313 2 N dzz
7 0.293546 1 O px 9 -0.275847 1 O pz
Vector 324 Occ=0.000000D+00 E= 4.951351D+00
MO Center= 2.3D-01, -1.1D+00, 3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.839502 10 N dxx 284 -0.808526 10 N dzz
285 -0.757017 10 N dxx 290 0.721855 10 N dzz
51 0.476477 2 N dyz 57 -0.460852 2 N dyz
228 0.460857 8 C dxy 231 -0.462352 8 C dyz
48 -0.433065 2 N dxy 54 0.429891 2 N dxy
Vector 325 Occ=0.000000D+00 E= 4.956675D+00
MO Center= 1.8D-01, -6.0D-01, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.440717 10 N s 39 -3.337268 2 N s
213 -3.169748 8 C s 273 2.896839 10 N py
230 -2.246080 8 C dyy 231 2.119904 8 C dyz
186 -1.997995 7 C py 216 -1.967327 8 C pz
399 -1.920525 16 H s 214 -1.862745 8 C px
Vector 326 Occ=0.000000D+00 E= 4.967988D+00
MO Center= -8.9D-01, -1.4D-01, -9.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.796919 2 N dxx 52 -0.764584 2 N dzz
53 -0.697518 2 N dxx 58 0.664370 2 N dzz
283 -0.666475 10 N dyz 289 0.654125 10 N dyz
280 0.648697 10 N dxy 286 -0.634929 10 N dxy
51 -0.398820 2 N dyz 116 0.400584 4 C dzz
Vector 327 Occ=0.000000D+00 E= 4.982710D+00
MO Center= 6.0D-01, -1.4D+00, 7.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.253336 10 N dxy 286 -1.172270 10 N dxy
283 -1.104888 10 N dyz 289 1.044200 10 N dyz
228 -0.559052 8 C dxy 231 0.457481 8 C dyz
284 0.458223 10 N dzz 290 -0.390221 10 N dzz
52 0.361513 2 N dzz 47 -0.354061 2 N dxx
Vector 328 Occ=0.000000D+00 E= 5.086550D+00
MO Center= 1.5D+00, -1.7D+00, 1.8D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.025406 11 O px 299 -0.965271 11 O pz
293 -0.833307 11 O px 295 0.784352 11 O pz
301 -0.684689 11 O px 303 0.642655 11 O pz
336 -0.423338 13 O px 338 0.397571 13 O pz
305 0.361470 11 O px 332 0.348479 13 O px
Vector 329 Occ=0.000000D+00 E= 5.122133D+00
MO Center= -3.8D-01, -1.3D+00, -2.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.706783 13 O px 338 -0.664045 13 O pz
65 -0.574828 3 O px 332 -0.574100 13 O px
67 0.540095 3 O pz 334 0.539373 13 O pz
340 -0.517723 13 O px 342 0.486524 13 O pz
61 0.471612 3 O px 297 0.468904 11 O px
Vector 330 Occ=0.000000D+00 E= 5.126471D+00
MO Center= -9.3D-01, -6.6D-01, -9.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.721951 13 O px 338 0.677854 13 O pz
7 0.664999 1 O px 9 -0.625556 1 O pz
332 0.585018 13 O px 334 -0.549257 13 O pz
3 -0.544492 1 O px 5 0.512158 1 O pz
340 0.512109 13 O px 342 -0.481070 13 O pz
Vector 331 Occ=0.000000D+00 E= 5.138351D+00
MO Center= -2.0D+00, 5.0D-01, -2.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.794746 3 O px 7 0.764890 1 O px
67 -0.748077 3 O pz 44 -0.724468 2 N px
9 -0.718361 1 O pz 46 0.679676 2 N pz
61 -0.640813 3 O px 3 -0.616514 1 O px
63 0.603181 3 O pz 69 -0.590759 3 O px
Vector 332 Occ=0.000000D+00 E= 5.149609D+00
MO Center= -2.4D-01, -4.6D-01, -2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.048363 9 C s 184 3.003104 7 C s
257 2.984987 9 C dxy 260 2.853306 9 C dyz
231 2.810266 8 C dyz 271 -2.706080 10 N s
228 2.663825 8 C dxy 130 2.594919 5 C s
155 -2.489967 6 C s 399 -2.321841 16 H s
Vector 333 Occ=0.000000D+00 E= 5.160110D+00
MO Center= -9.0D-01, 1.3D+00, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.737785 5 C pz 131 2.516820 5 C px
159 -2.326656 6 C s 188 -2.273450 7 C s
101 2.004563 4 C s 99 1.727562 4 C py
72 1.705793 3 O s 45 1.654978 2 N py
14 -1.603960 1 O s 242 1.530113 9 C s
Vector 334 Occ=0.000000D+00 E= 5.184219D+00
MO Center= 1.9D+00, 6.5D-01, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.146835 14 O px 367 -1.079932 14 O pz
189 -0.970497 7 C px 191 0.916177 7 C pz
361 -0.912290 14 O px 363 0.859244 14 O pz
369 -0.852476 14 O px 371 0.802304 14 O pz
218 0.797432 8 C px 220 -0.747878 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.198669D+00
MO Center= 1.3D-01, -1.6D+00, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.480497 10 N s 343 -3.356959 13 O s
45 2.651309 2 N py 184 2.517146 7 C s
159 -2.392223 6 C s 72 2.360396 3 O s
14 -2.103151 1 O s 249 -1.949252 9 C pz
277 -1.882735 10 N py 215 -1.861666 8 C py
Vector 336 Occ=0.000000D+00 E= 5.229322D+00
MO Center= -1.1D+00, 1.1D-01, -1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.807454 6 C s 101 3.496911 4 C s
130 3.423097 5 C s 72 3.137507 3 O s
188 -3.125809 7 C s 45 3.063856 2 N py
131 2.662509 5 C px 132 2.618427 5 C py
133 2.581920 5 C pz 162 2.353189 6 C pz
Vector 337 Occ=0.000000D+00 E= 5.237593D+00
MO Center= -1.7D+00, 6.8D-01, -1.9D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.569122 2 N s 14 -2.674008 1 O s
113 1.982840 4 C dxz 188 -1.768273 7 C s
72 -1.597733 3 O s 144 1.581079 5 C dyz
114 -1.466055 4 C dyy 141 1.441670 5 C dxy
275 -1.434032 10 N s 46 -1.385586 2 N pz
Vector 338 Occ=0.000000D+00 E= 5.277512D+00
MO Center= 8.5D-01, -5.0D-01, 9.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.009649 11 O s 130 3.296320 5 C s
275 -2.963768 10 N s 101 2.662245 4 C s
213 2.491653 8 C s 190 -2.447370 7 C py
188 -2.302508 7 C s 215 2.244902 8 C py
159 -2.228296 6 C s 162 2.105812 6 C pz
Vector 339 Occ=0.000000D+00 E= 5.326101D+00
MO Center= 2.1D-01, 3.6D-01, 1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.734335 2 N s 186 2.727832 7 C py
213 2.589709 8 C s 304 2.103543 11 O s
215 1.988028 8 C py 95 -1.843712 4 C py
242 -1.691029 9 C s 99 -1.631904 4 C py
202 -1.638080 7 C dyz 158 -1.603006 6 C pz
Vector 340 Occ=0.000000D+00 E= 5.377125D+00
MO Center= -6.6D-01, 1.4D-02, -7.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.805029 2 N s 126 -4.785738 5 C s
242 -4.234818 9 C s 114 -3.704816 4 C dyy
271 3.680837 10 N s 155 3.173056 6 C s
93 -2.994238 4 C s 97 2.701217 4 C s
238 2.578612 9 C s 100 2.484030 4 C pz
Vector 341 Occ=0.000000D+00 E= 5.532512D+00
MO Center= 1.3D-01, -8.1D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.853651 10 N s 39 -6.663118 2 N s
215 5.226903 8 C py 184 -2.976092 7 C s
273 2.611661 10 N py 267 -2.525116 10 N s
98 -2.491007 4 C px 100 -2.488113 4 C pz
209 -2.486569 8 C s 126 2.079046 5 C s
Vector 342 Occ=0.000000D+00 E= 5.601795D+00
MO Center= -3.5D-01, -5.9D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 2.171338 10 N py 231 2.128073 8 C dyz
228 1.993292 8 C dxy 242 -1.863193 9 C s
289 -1.617073 10 N dyz 215 1.468456 8 C py
97 1.395907 4 C s 286 -1.381798 10 N dxy
216 -1.364333 8 C pz 257 1.351549 9 C dxy
Vector 343 Occ=0.000000D+00 E= 5.663224D+00
MO Center= -7.9D-01, -4.3D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -1.820912 8 C py 273 -1.794619 10 N py
100 1.691014 4 C pz 42 1.613260 2 N pz
98 1.598972 4 C px 40 1.529417 2 N px
231 -1.520280 8 C dyz 56 -1.466175 2 N dyy
114 1.441088 4 C dyy 228 -1.404718 8 C dxy
Vector 344 Occ=0.000000D+00 E= 5.689085D+00
MO Center= -3.4D-01, -4.3D-02, -3.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.778310 4 C dyz 112 3.627033 4 C dxy
57 2.722068 2 N dyz 54 2.588918 2 N dxy
229 2.427232 8 C dxz 130 -2.376926 5 C s
101 -2.142213 4 C s 159 2.129569 6 C s
188 2.081424 7 C s 126 1.941512 5 C s
Vector 345 Occ=0.000000D+00 E= 5.800744D+00
MO Center= 5.0D-02, -6.7D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.720177 9 C s 238 3.506471 9 C s
229 -2.917799 8 C dxz 115 2.753892 4 C dyz
112 2.718031 4 C dxy 257 2.635904 9 C dxy
259 2.621833 9 C dyy 260 2.492602 9 C dyz
228 2.464121 8 C dxy 399 -2.404359 16 H s
Vector 346 Occ=0.000000D+00 E= 6.078612D+00
MO Center= 1.7D+00, -7.7D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 2.013433 7 C py 231 1.916417 8 C dyz
228 1.832870 8 C dxy 215 1.558791 8 C py
155 -1.447868 6 C s 242 1.319920 9 C s
287 -1.283245 10 N dxz 328 1.163467 12 H py
211 1.109372 8 C py 130 1.075120 5 C s
Vector 347 Occ=0.000000D+00 E= 6.178267D+00
MO Center= 1.5D+00, -1.4D-01, 1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.823708 10 N s 213 1.718019 8 C s
200 -1.683733 7 C dxz 155 1.641231 6 C s
229 1.481511 8 C dxz 183 -1.342267 7 C pz
389 -1.316702 15 H s 216 -1.283861 8 C pz
181 -1.220138 7 C px 367 -1.194145 14 O pz
Vector 348 Occ=0.000000D+00 E= 6.399827D+00
MO Center= -1.8D+00, 4.8D-01, -2.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -2.463624 4 C dyy 56 2.258541 2 N dyy
39 -1.639787 2 N s 35 1.497202 2 N s
43 1.450714 2 N s 238 1.402763 9 C s
66 -1.292872 3 O py 122 1.245470 5 C s
8 1.191227 1 O py 38 -1.111629 2 N pz
Vector 349 Occ=0.000000D+00 E= 6.436010D+00
MO Center= 1.4D+00, -5.9D-01, 1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 3.108070 8 C dyz 228 2.892224 8 C dxy
155 -2.753159 6 C s 184 2.497385 7 C s
201 -2.490271 7 C dyy 126 2.346827 5 C s
257 1.790614 9 C dxy 260 1.798870 9 C dyz
114 1.779625 4 C dyy 97 -1.741212 4 C s
Vector 350 Occ=0.000000D+00 E= 6.517161D+00
MO Center= -1.9D+00, 4.8D-01, -2.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.398267 2 N py 99 -2.014478 4 C py
41 1.747503 2 N py 57 -1.495402 2 N dyz
54 -1.407939 2 N dxy 72 1.404638 3 O s
8 1.369052 1 O py 66 1.314266 3 O py
14 -1.205763 1 O s 242 -1.123644 9 C s
Vector 351 Occ=0.000000D+00 E= 6.559873D+00
MO Center= 7.8D-01, -1.9D+00, 1.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 1.778690 10 N dyy 337 -1.783675 13 O py
269 -1.600768 10 N py 229 -1.399180 8 C dxz
238 1.405629 9 C s 356 -1.367214 13 O dyy
343 -1.329243 13 O s 286 1.154023 10 N dxy
242 1.091947 9 C s 216 1.059050 8 C pz
Vector 352 Occ=0.000000D+00 E= 6.836196D+00
MO Center= 6.2D-01, -2.7D+00, 9.2D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.894157 13 O dzz 347 0.846162 13 O dxx
348 -0.614548 13 O dxy 358 0.445922 13 O dzz
351 0.422359 13 O dyz 353 -0.422723 13 O dxx
354 0.298989 13 O dxy 357 -0.203391 13 O dyz
308 0.201136 11 O dxx 313 -0.191241 11 O dzz
Vector 353 Occ=0.000000D+00 E= 6.844497D+00
MO Center= -2.2D+00, 7.9D-01, -2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.692956 1 O dyz 77 -0.655607 3 O dxy
19 -0.626209 1 O dxy 18 -0.610335 1 O dxx
23 0.549004 1 O dzz 80 0.533138 3 O dyz
81 -0.487577 3 O dzz 76 0.432040 3 O dxx
28 -0.324079 1 O dyz 24 0.301707 1 O dxx
Vector 354 Occ=0.000000D+00 E= 6.859392D+00
MO Center= -2.2D+00, 4.3D-01, -2.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -0.711379 3 O dzz 76 0.677324 3 O dxx
18 0.613061 1 O dxx 23 -0.589586 1 O dzz
77 -0.440142 3 O dxy 87 0.352666 3 O dzz
82 -0.333073 3 O dxx 24 -0.304641 1 O dxx
22 -0.300799 1 O dyz 29 0.290261 1 O dzz
Vector 355 Occ=0.000000D+00 E= 6.894929D+00
MO Center= 1.9D+00, -8.5D-01, 2.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.119683 11 O dxy 312 -1.048840 11 O dyz
377 0.828990 14 O dxy 380 -0.779334 14 O dyz
315 -0.595019 11 O dxy 318 0.559249 11 O dyz
383 -0.412055 14 O dxy 386 0.386664 14 O dyz
348 0.255923 13 O dxy 351 -0.236738 13 O dyz
Vector 356 Occ=0.000000D+00 E= 6.929064D+00
MO Center= 3.2D-01, -2.5D+00, 5.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.376872 4 C s 242 -2.360153 9 C s
275 -1.649793 10 N s 349 1.646512 13 O dxz
99 -1.133733 4 C py 244 -1.130603 9 C py
213 0.975184 8 C s 355 -0.883923 13 O dxz
300 -0.874543 11 O s 155 0.773233 6 C s
Vector 357 Occ=0.000000D+00 E= 6.947423D+00
MO Center= -2.2D+00, 9.0D-01, -2.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.577201 2 N s 20 -1.374965 1 O dxz
155 -1.250929 6 C s 97 -1.179324 4 C s
78 -1.004899 3 O dxz 213 -0.858590 8 C s
39 0.819414 2 N s 100 0.817523 4 C pz
159 -0.770853 6 C s 26 0.740860 1 O dxz
Vector 358 Occ=0.000000D+00 E= 6.983557D+00
MO Center= -1.9D+00, 2.1D-02, -2.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.254491 9 C s 213 -3.143890 8 C s
97 -2.562458 4 C s 99 2.481311 4 C py
41 -1.937657 2 N py 216 1.864244 8 C pz
244 1.751827 9 C py 214 1.742278 8 C px
78 -1.292371 3 O dxz 10 1.233614 1 O s
Vector 359 Occ=0.000000D+00 E= 6.999897D+00
MO Center= 1.6D+00, -1.8D+00, 1.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.894163 11 O dxx 313 -0.897130 11 O dzz
348 0.625354 13 O dxy 314 -0.587785 11 O dxx
319 0.589110 11 O dzz 351 -0.587839 13 O dyz
354 -0.439069 13 O dxy 357 0.415283 13 O dyz
285 -0.307478 10 N dxx 290 0.290152 10 N dzz
Vector 360 Occ=0.000000D+00 E= 7.038061D+00
MO Center= -2.2D+00, 6.3D-01, -2.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.846178 1 O dxy 80 -0.738877 3 O dyz
22 -0.712544 1 O dyz 77 0.699571 3 O dxy
25 -0.605369 1 O dxy 54 -0.568169 2 N dxy
57 0.530891 2 N dyz 86 0.529256 3 O dyz
28 0.511281 1 O dyz 83 -0.502862 3 O dxy
Vector 361 Occ=0.000000D+00 E= 7.046752D+00
MO Center= 7.8D-01, -2.4D+00, 1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 -1.093484 13 O dyz 348 1.080592 13 O dxy
357 0.748752 13 O dyz 354 -0.739866 13 O dxy
347 0.483844 13 O dxx 308 -0.384271 11 O dxx
313 0.382822 11 O dzz 352 -0.383711 13 O dzz
272 0.358985 10 N px 274 -0.337073 10 N pz
Vector 362 Occ=0.000000D+00 E= 7.075669D+00
MO Center= -2.2D+00, 5.2D-01, -2.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.982034 3 O dxy 80 0.966835 3 O dyz
19 0.957009 1 O dxy 22 -0.861541 1 O dyz
83 0.672347 3 O dxy 86 -0.661816 3 O dyz
25 -0.653392 1 O dxy 28 0.588598 1 O dyz
40 -0.389263 2 N px 42 0.365430 2 N pz
Vector 363 Occ=0.000000D+00 E= 7.110783D+00
MO Center= 2.0D+00, 6.5D-01, 2.0D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
381 -0.994825 14 O dzz 376 0.981965 14 O dxx
387 0.677135 14 O dzz 382 -0.668615 14 O dxx
203 0.377731 7 C dzz 198 -0.374456 7 C dxx
369 0.282776 14 O px 371 -0.265790 14 O pz
377 -0.228949 14 O dxy 228 -0.207253 8 C dxy
Vector 364 Occ=0.000000D+00 E= 7.165616D+00
MO Center= 1.9D+00, -2.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.098987 14 O dxy 380 -1.061680 14 O dyz
309 -0.874004 11 O dxy 312 0.827863 11 O dyz
383 -0.755244 14 O dxy 386 0.731119 14 O dyz
315 0.627143 11 O dxy 318 -0.592206 11 O dyz
199 0.334700 7 C dxy 327 -0.315467 12 H px
Vector 365 Occ=0.000000D+00 E= 7.172724D+00
MO Center= -2.1D+00, 6.3D-01, -2.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.193299 2 N py 213 -1.182949 8 C s
99 -0.798645 4 C py 21 -0.746415 1 O dyy
126 0.745075 5 C s 79 0.702474 3 O dyy
68 0.653939 3 O s 245 0.578690 9 C pz
10 -0.566665 1 O s 242 0.559575 9 C s
Vector 366 Occ=0.000000D+00 E= 7.205364D+00
MO Center= 7.9D-01, -2.4D+00, 1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.668205 10 N s 215 2.228165 8 C py
97 2.195431 4 C s 242 -1.961418 9 C s
184 -1.823209 7 C s 155 1.745416 6 C s
244 -1.602178 9 C py 275 1.092202 10 N s
274 -1.055503 10 N pz 126 -1.022150 5 C s
Vector 367 Occ=0.000000D+00 E= 7.306727D+00
MO Center= -6.0D-01, -4.4D-02, -6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.694509 2 N s 100 1.586012 4 C pz
43 1.508542 2 N s 42 1.500667 2 N pz
98 1.492065 4 C px 40 1.416648 2 N px
126 -1.184736 5 C s 300 -1.157897 11 O s
399 -1.041528 16 H s 368 0.977983 14 O s
Vector 368 Occ=0.000000D+00 E= 7.341728D+00
MO Center= 2.1D-01, -6.0D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.826335 10 N s 39 3.578090 2 N s
126 -2.478147 5 C s 300 2.482402 11 O s
215 -2.170198 8 C py 98 1.952825 4 C px
100 1.948841 4 C pz 213 1.847161 8 C s
155 1.783618 6 C s 245 -1.572013 9 C pz
Vector 369 Occ=0.000000D+00 E= 7.385537D+00
MO Center= 1.6D+00, -8.4D-01, 1.8D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.605691 11 O s 368 3.596608 14 O s
275 2.071165 10 N s 213 -2.046187 8 C s
215 1.631755 8 C py 155 -1.537009 6 C s
39 -1.353077 2 N s 242 1.297541 9 C s
321 -1.290168 12 H s 186 1.246259 7 C py
Vector 370 Occ=0.000000D+00 E= 7.480901D+00
MO Center= 1.5D+00, -3.1D-01, 1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.020304 14 O s 300 -2.715847 11 O s
187 -2.445486 7 C pz 215 -2.408430 8 C py
155 -2.381970 6 C s 271 -2.387840 10 N s
184 2.358735 7 C s 185 -2.239140 7 C px
180 -2.145359 7 C s 201 -1.636766 7 C dyy
Vector 371 Occ=0.000000D+00 E= 7.499538D+00
MO Center= -6.1D-01, -5.9D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.377594 13 O s 242 -2.456914 9 C s
10 2.406492 1 O s 43 2.063148 2 N s
68 1.879554 3 O s 273 1.777608 10 N py
341 1.434927 13 O py 12 -1.206589 1 O py
216 -1.152189 8 C pz 214 -1.115238 8 C px
Vector 372 Occ=0.000000D+00 E= 7.517971D+00
MO Center= -3.8D-01, -7.5D-01, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.627902 13 O s 368 3.048889 14 O s
68 -2.417014 3 O s 159 1.887414 6 C s
155 -1.864497 6 C s 10 -1.719256 1 O s
271 -1.711758 10 N s 273 1.688166 10 N py
43 -1.604643 2 N s 341 1.587558 13 O py
Vector 373 Occ=0.000000D+00 E= 7.552351D+00
MO Center= -1.1D+00, 1.8D-01, -1.2D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -4.395260 2 N py 68 -4.389907 3 O s
10 4.178963 1 O s 99 3.658548 4 C py
126 -2.601261 5 C s 186 -1.744622 7 C py
216 -1.743841 8 C pz 214 -1.689640 8 C px
300 -1.670384 11 O s 70 -1.369354 3 O py
Vector 374 Occ=0.000000D+00 E= 7.574301D+00
MO Center= 7.7D-01, -7.6D-01, 9.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.858270 9 C s 216 4.128350 8 C pz
214 3.854189 8 C px 300 3.706035 11 O s
273 -3.621496 10 N py 339 -3.621585 13 O s
368 3.375093 14 O s 271 -2.896081 10 N s
41 -2.869285 2 N py 10 2.791706 1 O s
Vector 375 Occ=0.000000D+00 E= 7.670757D+00
MO Center= 1.9D+00, -2.4D-01, 2.1D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.752769 10 N s 328 -2.655399 12 H py
372 -2.267208 14 O s 188 2.228253 7 C s
130 -2.215629 5 C s 215 2.127752 8 C py
187 1.803741 7 C pz 185 1.761437 7 C px
302 -1.709414 11 O py 101 -1.661236 4 C s
Vector 376 Occ=0.000000D+00 E= 7.719134D+00
MO Center= 1.9D+00, -1.9D-01, 2.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.894814 10 N s 213 2.747272 8 C s
321 -2.674962 12 H s 186 2.170973 7 C py
339 -2.142057 13 O s 370 -2.065311 14 O py
273 -1.946239 10 N py 304 1.853950 11 O s
130 1.779960 5 C s 216 1.752665 8 C pz
Vector 377 Occ=0.000000D+00 E= 8.752309D+00
MO Center= -2.3D-01, 2.9D-01, -2.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.612946 9 C s 97 4.487296 4 C s
213 3.514565 8 C s 43 -3.242857 2 N s
93 3.175705 4 C s 122 2.943557 5 C s
209 2.278189 8 C s 130 2.140272 5 C s
242 2.115485 9 C s 155 2.030442 6 C s
Vector 378 Occ=0.000000D+00 E= 8.814730D+00
MO Center= 3.3D-01, 1.2D+00, 2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.824139 6 C s 126 3.449047 5 C s
122 3.169578 5 C s 184 3.121104 7 C s
238 -2.953362 9 C s 213 -2.876720 8 C s
180 2.158710 7 C s 163 -1.899307 6 C dxx
166 -1.901128 6 C dyy 168 -1.899503 6 C dzz
Vector 379 Occ=0.000000D+00 E= 8.897360D+00
MO Center= 4.7D-01, 4.5D-01, 4.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.161473 8 C s 180 4.131616 7 C s
184 4.085328 7 C s 209 3.654844 8 C s
97 -3.254295 4 C s 275 -2.986834 10 N s
93 -2.567803 4 C s 122 -2.405535 5 C s
192 -2.027018 7 C dxx 195 -2.032911 7 C dyy
Vector 380 Occ=0.000000D+00 E= 9.020149D+00
MO Center= 2.8D-01, 6.9D-01, 2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.404976 7 C s 97 5.544910 4 C s
213 -5.172807 8 C s 180 3.243561 7 C s
93 3.150354 4 C s 155 -3.049188 6 C s
126 -2.394916 5 C s 43 -2.273315 2 N s
209 -2.068997 8 C s 203 -1.948155 7 C dzz
Vector 381 Occ=0.000000D+00 E= 9.056827D+00
MO Center= 1.8D-02, 5.1D-01, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.777835 9 C s 213 5.698809 8 C s
155 -3.802466 6 C s 126 3.647898 5 C s
238 -3.270473 9 C s 122 2.846838 5 C s
151 -2.856338 6 C s 159 2.804230 6 C s
97 2.715389 4 C s 209 2.447903 8 C s
Vector 382 Occ=0.000000D+00 E= 9.175561D+00
MO Center= 4.7D-02, 1.1D+00, -5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.531998 6 C s 126 -7.308706 5 C s
97 7.095835 4 C s 242 -6.609672 9 C s
184 -5.315351 7 C s 213 5.104928 8 C s
151 3.195748 6 C s 122 -2.669723 5 C s
238 -2.512637 9 C s 93 2.129604 4 C s
Vector 383 Occ=0.000000D+00 E= 1.282409D+01
MO Center= -1.2D+00, 1.2D-01, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.535620 2 N s 35 6.022507 2 N s
271 -3.622539 10 N s 267 -3.093633 10 N s
47 -2.878306 2 N dxx 52 -2.877966 2 N dzz
50 -2.849384 2 N dyy 53 -2.365064 2 N dxx
56 -2.374613 2 N dyy 58 -2.363484 2 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284752D+01
MO Center= 3.8D-01, -1.2D+00, 5.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.106855 10 N s 267 5.889019 10 N s
39 3.335724 2 N s 35 3.122997 2 N s
279 -2.873449 10 N dxx 282 -2.863544 10 N dyy
284 -2.873602 10 N dzz 285 -2.471151 10 N dxx
290 -2.469052 10 N dzz 288 -2.418263 10 N dyy
Vector 385 Occ=0.000000D+00 E= 1.792386D+01
MO Center= 1.2D+00, -2.2D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.825884 10 N s 296 5.376463 11 O s
335 5.207019 13 O s 339 5.066713 13 O s
300 5.038474 11 O s 343 -4.442488 13 O s
304 -4.222229 11 O s 159 -3.804970 6 C s
219 2.636942 8 C py 308 -2.366697 11 O dxx
Vector 386 Occ=0.000000D+00 E= 1.794421D+01
MO Center= -2.2D+00, 6.1D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.876216 2 N s 64 5.331017 3 O s
6 5.290951 1 O s 68 5.258872 3 O s
10 5.066263 1 O s 159 4.947044 6 C s
14 -4.787285 1 O s 72 -4.683542 3 O s
130 -4.544380 5 C s 101 -4.373424 4 C s
Vector 387 Occ=0.000000D+00 E= 1.798688D+01
MO Center= 2.0D+00, 6.7D-01, 2.0D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.662287 14 O s 364 7.368197 14 O s
376 -3.296487 14 O dxx 381 -3.296225 14 O dzz
379 -3.273120 14 O dyy 385 -2.953335 14 O dyy
382 -2.845305 14 O dxx 387 -2.846255 14 O dzz
242 2.044942 9 C s 184 2.016814 7 C s
Vector 388 Occ=0.000000D+00 E= 1.812111D+01
MO Center= -2.2D-01, -1.1D+00, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.322613 13 O s 339 -5.291351 13 O s
304 -5.214541 11 O s 14 -4.823253 1 O s
72 4.441312 3 O s 300 4.447308 11 O s
335 -4.351299 13 O s 10 3.836578 1 O s
68 -3.724773 3 O s 45 3.635677 2 N py
Vector 389 Occ=0.000000D+00 E= 1.812738D+01
MO Center= -7.7D-01, -4.9D-01, -7.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.747038 1 O s 72 -5.767038 3 O s
304 -5.245562 11 O s 68 4.732651 3 O s
10 -4.673099 1 O s 45 -4.665315 2 N py
343 4.665292 13 O s 300 4.389432 11 O s
6 -4.013963 1 O s 64 4.018125 3 O s
Vector 390 Occ=0.000000D+00 E= 3.502312D+01
MO Center= 2.7D-01, 1.3D+00, 1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.522239 6 C s 151 4.489686 6 C s
147 -3.228012 6 C s 122 3.084682 5 C s
97 2.993596 4 C s 213 2.998296 8 C s
43 -2.580091 2 N s 238 2.582081 9 C s
130 2.561357 5 C s 242 2.547160 9 C s
Vector 391 Occ=0.000000D+00 E= 3.592976D+01
MO Center= 1.1D-01, 1.2D+00, 3.3D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.829036 5 C s 155 -5.649331 6 C s
213 4.498798 8 C s 122 4.036516 5 C s
159 3.261233 6 C s 118 -2.950762 5 C s
242 -2.825563 9 C s 188 2.586077 7 C s
151 -2.547823 6 C s 275 -2.558468 10 N s
Vector 392 Occ=0.000000D+00 E= 3.602906D+01
MO Center= 3.8D-01, 1.1D+00, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.025037 7 C s 97 5.482126 4 C s
126 -5.286502 5 C s 180 3.943248 7 C s
176 -3.178126 7 C s 122 -3.127786 5 C s
118 2.663227 5 C s 198 -2.263215 7 C dxx
203 -2.262504 7 C dzz 201 -2.166502 7 C dyy
Vector 393 Occ=0.000000D+00 E= 3.618530D+01
MO Center= 3.7D-01, 3.5D-01, 3.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.272011 8 C s 184 6.618270 7 C s
97 -5.530520 4 C s 238 -3.919991 9 C s
242 3.400929 9 C s 180 2.960861 7 C s
151 2.849628 6 C s 126 2.774856 5 C s
176 -2.718852 7 C s 155 -2.288562 6 C s
Vector 394 Occ=0.000000D+00 E= 3.638203D+01
MO Center= -1.7D-01, 1.3D-01, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.507676 4 C s 213 -6.757021 8 C s
93 4.145074 4 C s 209 -3.791374 8 C s
43 -3.589603 2 N s 89 -3.383630 4 C s
205 3.132443 8 C s 230 2.720506 8 C dyy
111 -2.531745 4 C dxx 116 -2.543821 4 C dzz
Vector 395 Occ=0.000000D+00 E= 3.661023D+01
MO Center= -5.7D-02, 2.2D-01, -8.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.705612 9 C s 242 5.165343 9 C s
184 4.209802 7 C s 213 -4.226036 8 C s
97 -3.689868 4 C s 155 -3.484627 6 C s
234 -3.476654 9 C s 151 -3.379980 6 C s
126 3.296829 5 C s 250 -2.145708 9 C dxx
Vector 396 Occ=0.000000D+00 E= 5.101468D+01
MO Center= -8.0D-01, -2.3D-01, -8.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.638653 2 N s 271 -5.136667 10 N s
35 4.343867 2 N s 31 -3.585137 2 N s
267 -3.230957 10 N s 263 2.711741 10 N s
53 -2.224183 2 N dxx 58 -2.222206 2 N dzz
30 2.111866 2 N s 47 -2.108789 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.124085D+01
MO Center= -4.1D-02, -8.6D-01, 4.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.238552 10 N s 39 5.092480 2 N s
267 4.230228 10 N s 263 -3.602524 10 N s
35 3.279748 2 N s 31 -2.722708 2 N s
285 -2.345956 10 N dxx 290 -2.348859 10 N dzz
288 -2.248556 10 N dyy 262 2.115660 10 N s
Vector 398 Occ=0.000000D+00 E= 6.778558D+01
MO Center= -2.0D+00, 5.7D-01, -2.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.678096 2 N s 68 5.164410 3 O s
10 5.112455 1 O s 14 -5.134451 1 O s
72 -4.963279 3 O s 130 -4.764576 5 C s
159 4.774146 6 C s 101 -4.472744 4 C s
133 -4.035733 5 C pz 188 3.968686 7 C s
Vector 399 Occ=0.000000D+00 E= 6.787156D+01
MO Center= 1.1D+00, -1.8D+00, 1.3D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.760031 10 N s 159 -5.718644 6 C s
339 5.091434 13 O s 343 -5.080238 13 O s
300 3.906849 11 O s 101 3.711482 4 C s
335 3.445051 13 O s 304 -3.368953 11 O s
296 3.179954 11 O s 130 3.131472 5 C s
Vector 400 Occ=0.000000D+00 E= 6.796581D+01
MO Center= 1.7D+00, -1.3D-03, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.191050 14 O s 364 4.486005 14 O s
275 4.080176 10 N s 343 -3.992059 13 O s
360 -3.881282 14 O s 339 3.560849 13 O s
385 -2.465659 14 O dyy 359 2.406199 14 O s
382 -2.388009 14 O dxx 387 -2.390599 14 O dzz
Vector 401 Occ=0.000000D+00 E= 6.842681D+01
MO Center= -2.1D+00, 4.5D-01, -2.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.386371 1 O s 72 -7.960144 3 O s
45 -6.623797 2 N py 10 -6.168813 1 O s
68 6.039433 3 O s 6 -3.569685 1 O s
64 3.477834 3 O s 2 3.086606 1 O s
60 -3.012274 3 O s 343 -2.413890 13 O s
Vector 402 Occ=0.000000D+00 E= 6.862812D+01
MO Center= 1.4D+00, -1.8D+00, 1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.041880 11 O s 343 -7.477152 13 O s
300 -7.367424 11 O s 339 5.395056 13 O s
276 -4.483503 10 N px 278 -4.455054 10 N pz
296 -3.978410 11 O s 292 3.512037 11 O s
277 -3.265730 10 N py 335 2.716986 13 O s
center of mass
--------------
x = 0.00218152 y = -0.03582452 z = 0.00571466
moments of inertia (a.u.)
------------------
3030.163334643317 425.050325219976 -1481.440797773613
425.050325219976 2986.260740135486 585.749103387267
-1481.440797773613 585.749103387267 2753.834777701362
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.326043 -0.555184 -0.555184 0.784326
1 0 1 0 -1.481909 0.490252 0.490252 -2.462413
1 0 0 1 -0.204187 -0.636121 -0.636121 1.068055
2 2 0 0 -70.016360 -378.483948 -378.483948 686.951535
2 1 1 0 -1.592731 106.732550 106.732550 -215.057831
2 1 0 1 -15.128287 -383.077667 -383.077667 751.027048
2 0 2 0 -79.701763 -398.753796 -398.753796 717.805828
2 0 1 1 0.602909 148.961527 148.961527 -297.320145
2 0 0 2 -71.791423 -449.409463 -449.409463 827.027502
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.074092 3.206925 -4.639885 0.000737 -0.001243 0.000888
2 N -3.402208 1.174371 -3.730264 -0.001245 0.000410 -0.001331
3 O -4.257481 -0.879747 -4.443546 0.000100 -0.000054 0.000098
4 C -1.505383 1.221625 -1.717308 0.003304 -0.007064 0.004226
5 C -0.474518 3.582751 -0.846565 -0.002384 0.004009 -0.002929
6 C 1.312765 3.784206 1.034998 -0.005297 0.000455 -0.005682
7 C 2.114096 1.429506 2.111545 0.010656 -0.002835 0.011628
8 C 1.030446 -0.961358 1.188985 -0.008361 -0.002752 -0.008706
9 C -0.779571 -1.040633 -0.728325 0.002076 -0.000724 0.002263
10 N 1.824707 -3.222625 2.249459 -0.009606 0.000087 -0.010087
11 O 3.536061 -3.040355 4.050385 0.009972 0.031567 0.007506
12 H 3.881058 -0.840548 4.206523 -0.006872 -0.024388 -0.004934
13 O 1.066178 -5.323540 1.642133 0.001855 -0.000102 0.001950
14 O 3.787629 1.301312 3.901164 0.001428 -0.001167 0.001615
15 H -1.151662 5.297042 -1.728942 0.003291 0.001689 0.003330
16 H -1.555929 -2.794464 -1.385879 0.000347 0.002111 0.000163
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 87.07 |
----------------------------------------
| WALL | 0.04 | 87.20 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -716.10975367 -1.7D-03 0.02544 0.00424 0.01395 0.05609 4725.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23085 -0.00164
2 Stretch 2 3 1.23647 -0.00002
3 Stretch 2 4 1.46384 0.00054
4 Stretch 4 5 1.43911 0.00452
5 Stretch 4 9 1.36182 -0.00313
6 Stretch 5 6 1.37741 -0.00250
7 Stretch 5 15 1.08138 -0.00111
8 Stretch 6 7 1.43423 0.00262
9 Stretch 7 8 1.47237 0.00304
10 Stretch 7 14 1.29836 0.00221
11 Stretch 8 9 1.39592 -0.00660
12 Stretch 8 10 1.38689 -0.00984
13 Stretch 9 16 1.07294 -0.00201
14 Stretch 10 11 1.31820 0.00451
15 Stretch 10 13 1.22491 -0.00103
16 Stretch 11 12 1.18121 -0.02544
17 Bend 1 2 3 122.89479 0.00023
18 Bend 1 2 4 117.88655 -0.00028
19 Bend 2 4 5 120.51374 -0.00024
20 Bend 2 4 9 117.25978 -0.00119
21 Bend 3 2 4 119.21866 0.00005
22 Bend 4 5 6 123.98138 -0.00139
23 Bend 4 5 15 117.67669 0.00332
24 Bend 4 9 8 116.51459 -0.00028
25 Bend 4 9 16 121.85472 -0.00026
26 Bend 5 4 9 122.22647 0.00143
27 Bend 5 6 7 115.01778 -0.00029
28 Bend 6 5 15 118.34192 -0.00193
29 Bend 6 7 8 119.97973 -0.00406
30 Bend 6 7 14 122.46496 0.00272
31 Bend 7 8 9 122.28004 0.00459
32 Bend 7 8 10 119.28803 -0.00908
33 Bend 8 7 14 117.55530 0.00134
34 Bend 8 9 16 121.63069 0.00054
35 Bend 8 10 11 115.95099 -0.01050
36 Bend 8 10 13 125.28369 0.00677
37 Bend 9 8 10 118.43192 0.00450
38 Bend 10 11 12 103.23006 -0.00516
39 Bend 11 10 13 118.76529 0.00373
40 Torsion 1 2 4 5 0.01367 0.00000
41 Torsion 1 2 4 9 -179.99944 0.00001
42 Torsion 2 4 5 6 -179.99739 0.00000
43 Torsion 2 4 5 15 0.03677 0.00000
44 Torsion 2 4 9 8 179.99596 0.00000
45 Torsion 2 4 9 16 0.00092 -0.00000
46 Torsion 3 2 4 5 -179.99910 -0.00001
47 Torsion 3 2 4 9 -0.01221 -0.00000
48 Torsion 4 5 6 7 0.01075 -0.00000
49 Torsion 4 9 8 7 -0.00741 -0.00000
50 Torsion 4 9 8 10 -179.97944 -0.00000
51 Torsion 5 4 9 8 -0.01739 0.00000
52 Torsion 5 4 9 16 179.98756 0.00000
53 Torsion 5 6 7 8 -0.03423 0.00001
54 Torsion 5 6 7 14 179.95499 -0.00000
55 Torsion 6 5 4 9 0.01639 -0.00000
56 Torsion 6 7 8 9 0.03460 -0.00000
57 Torsion 6 7 8 10 -179.99359 -0.00000
58 Torsion 7 6 5 15 179.97638 0.00000
59 Torsion 7 8 9 16 179.98765 -0.00000
60 Torsion 7 8 10 11 -0.00141 -0.00001
61 Torsion 7 8 10 13 -179.94870 0.00001
62 Torsion 8 10 11 12 0.00393 0.00002
63 Torsion 9 4 5 15 -179.94945 -0.00000
64 Torsion 9 8 7 14 -179.95514 0.00000
65 Torsion 9 8 10 11 179.97149 -0.00001
66 Torsion 9 8 10 13 0.02419 0.00002
67 Torsion 10 8 7 14 0.01667 0.00001
68 Torsion 10 8 9 16 0.01561 0.00000
69 Torsion 12 11 10 13 179.95485 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.99545E-07
Largest S eigenvalue : 9.02017E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.00D-06 1.39D-06 2.14D-06 5.72D-06 9.02D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 4730.0
Time prior to 1st pass: 4730.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1066645417 -1.48D+03 1.26D-03 4.49D-02 4763.3
d= 0,ls=0.0,diis 2 -716.1124707921 -5.81D-03 2.74D-04 6.52D-03 4794.9
d= 0,ls=0.0,diis 3 -716.1111456044 1.33D-03 2.04D-04 1.98D-02 4826.5
d= 0,ls=0.0,diis 4 -716.1130521223 -1.91D-03 3.90D-05 3.57D-04 4858.5
d= 0,ls=0.0,diis 5 -716.1130734466 -2.13D-05 2.04D-05 1.47D-04 4890.0
d= 0,ls=0.0,diis 6 -716.1130861205 -1.27D-05 7.06D-06 1.09D-05 4921.6
d= 0,ls=0.0,diis 7 -716.1130869019 -7.81D-07 3.25D-06 3.39D-06 4956.3
Total DFT energy = -716.113086901873
One electron energy = -2512.345133517983
Coulomb energy = 1120.316306836648
Exchange-Corr. energy = -90.557863705771
Nuclear repulsion energy = 766.473603485232
Numeric. integr. density = 93.999966312156
Total iterative time = 226.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905810D+01
MO Center= 5.6D-01, -2.8D+00, 8.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552698 13 O s 331 0.463230 13 O s
343 -0.058385 13 O s 339 0.046202 13 O s
275 0.041899 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905624D+01
MO Center= 1.9D+00, -1.6D+00, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552713 11 O s 292 0.463166 11 O s
304 -0.053962 11 O s 300 0.045978 11 O s
275 0.033071 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904560D+01
MO Center= -2.1D+00, 1.7D+00, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552690 1 O s 2 0.463248 1 O s
14 -0.056304 1 O s 10 0.044369 1 O s
43 0.041080 2 N s 45 0.028654 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904407D+01
MO Center= -2.3D+00, -4.5D-01, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552692 3 O s 60 0.463245 3 O s
72 -0.055951 3 O s 68 0.044970 3 O s
43 0.041403 2 N s 45 -0.027930 2 N py
188 0.025725 7 C s
Vector 5 Occ=2.000000D+00 E=-1.901983D+01
MO Center= 2.0D+00, 6.6D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552695 14 O s 360 0.463172 14 O s
368 0.043739 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444284D+01
MO Center= 9.7D-01, -1.7D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559275 10 N s 263 0.457647 10 N s
271 0.052229 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443763D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559272 2 N s 31 0.457693 2 N s
39 0.050697 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013927D+01
MO Center= 1.1D+00, 7.6D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565275 7 C s 176 0.452880 7 C s
184 0.058724 7 C s 180 0.032370 7 C s
Vector 9 Occ=2.000000D+00 E=-1.012020D+01
MO Center= 5.5D-01, -5.2D-01, 6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565196 8 C s 205 0.452508 8 C s
213 0.073551 8 C s 209 0.030098 8 C s
230 -0.025112 8 C dyy
Vector 10 Occ=2.000000D+00 E=-1.011277D+01
MO Center= -7.9D-01, 6.4D-01, -9.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565171 4 C s 89 0.452549 4 C s
97 0.075735 4 C s 43 -0.034593 2 N s
93 0.030440 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008929D+01
MO Center= -4.1D-01, -5.6D-01, -3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565090 9 C s 234 0.452519 9 C s
238 0.046374 9 C s 155 0.027237 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005650D+01
MO Center= -2.4D-01, 1.9D+00, -4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565178 5 C s 118 0.452855 5 C s
126 0.051007 5 C s 122 0.036503 5 C s
Vector 13 Occ=2.000000D+00 E=-9.997266D+00
MO Center= 7.1D-01, 2.0D+00, 5.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565158 6 C s 147 0.453201 6 C s
151 0.041446 6 C s 155 0.034763 6 C s
242 0.028684 9 C s
Vector 14 Occ=2.000000D+00 E=-1.110825D+00
MO Center= -1.2D-01, -1.0D+00, -3.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.303603 10 N s 35 0.241149 2 N s
335 0.235797 13 O s 296 0.179393 11 O s
6 0.165377 1 O s 64 0.162111 3 O s
339 0.146270 13 O s 271 0.127918 10 N s
263 -0.107877 10 N s 10 0.096567 1 O s
Vector 15 Occ=2.000000D+00 E=-1.110631D+00
MO Center= -8.6D-01, -3.5D-01, -8.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.307957 2 N s 267 -0.234077 10 N s
6 0.213393 1 O s 64 0.208402 3 O s
335 -0.182725 13 O s 296 -0.140359 11 O s
39 0.124952 2 N s 68 0.124084 3 O s
10 0.123049 1 O s 339 -0.119331 13 O s
Vector 16 Occ=2.000000D+00 E=-9.657017D-01
MO Center= 1.5D+00, -4.4D-01, 1.7D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.378706 14 O s 368 0.242448 14 O s
296 0.222711 11 O s 335 -0.217860 13 O s
339 -0.167249 13 O s 300 0.149658 11 O s
180 0.140963 7 C s 360 -0.128157 14 O s
359 -0.082997 14 O s 269 0.079731 10 N py
Vector 17 Occ=2.000000D+00 E=-9.346160D-01
MO Center= -2.0D+00, 6.2D-01, -2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.359379 3 O s 6 0.355885 1 O s
68 -0.266979 3 O s 10 0.261650 1 O s
37 0.207173 2 N py 33 0.145372 2 N py
60 0.123085 3 O s 2 -0.121635 1 O s
59 0.079723 3 O s 1 -0.078795 1 O s
Vector 18 Occ=2.000000D+00 E=-9.182681D-01
MO Center= 1.5D+00, -9.2D-01, 1.7D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.338992 11 O s 364 -0.316367 14 O s
300 0.235102 11 O s 335 -0.233679 13 O s
368 -0.210906 14 O s 339 -0.179609 13 O s
292 -0.114192 11 O s 360 0.107468 14 O s
180 -0.102433 7 C s 268 0.092705 10 N px
Vector 19 Occ=2.000000D+00 E=-7.716982D-01
MO Center= 1.1D-01, -2.8D-01, 1.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.275883 8 C s 238 0.232973 9 C s
93 0.216088 4 C s 335 -0.117977 13 O s
122 0.115631 5 C s 267 0.114797 10 N s
269 0.109690 10 N py 296 -0.104577 11 O s
205 -0.103909 8 C s 213 0.103009 8 C s
Vector 20 Occ=2.000000D+00 E=-7.195930D-01
MO Center= -1.7D-01, -1.9D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.270545 4 C s 209 -0.189689 8 C s
267 -0.173813 10 N s 296 0.145847 11 O s
335 0.132808 13 O s 43 -0.131920 2 N s
269 -0.132416 10 N py 122 0.131492 5 C s
275 0.122187 10 N s 300 0.122554 11 O s
Vector 21 Occ=2.000000D+00 E=-6.424967D-01
MO Center= -2.5D-02, 9.3D-01, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.254744 6 C s 122 0.212979 5 C s
180 0.206257 7 C s 35 -0.159509 2 N s
64 0.119109 3 O s 68 0.105713 3 O s
6 0.100035 1 O s 39 -0.099757 2 N s
155 0.100179 6 C s 147 -0.093429 6 C s
Vector 22 Occ=2.000000D+00 E=-6.059621D-01
MO Center= -1.9D-01, -8.8D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.324667 9 C s 267 -0.190321 10 N s
35 -0.152229 2 N s 122 -0.151532 5 C s
296 0.132005 11 O s 242 0.128778 9 C s
6 0.122498 1 O s 234 -0.118327 9 C s
300 0.116099 11 O s 10 0.109933 1 O s
Vector 23 Occ=2.000000D+00 E=-5.461262D-01
MO Center= 2.6D-01, 7.7D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.293537 7 C s 122 -0.258521 5 C s
35 0.167314 2 N s 126 -0.140434 5 C s
364 -0.127546 14 O s 68 -0.121534 3 O s
64 -0.120599 3 O s 211 0.110551 8 C py
176 -0.100075 7 C s 184 0.100478 7 C s
Vector 24 Occ=2.000000D+00 E=-5.161153D-01
MO Center= 9.4D-01, -9.6D-01, 1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -0.220481 10 N s 130 0.204757 5 C s
335 0.190358 13 O s 339 0.188613 13 O s
188 -0.180247 7 C s 209 0.152875 8 C s
296 0.142032 11 O s 190 -0.140924 7 C py
300 0.140914 11 O s 271 -0.130937 10 N s
Vector 25 Occ=2.000000D+00 E=-4.710594D-01
MO Center= -2.0D-01, 2.4D-01, -2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.222985 6 C s 35 0.170657 2 N s
68 -0.171452 3 O s 64 -0.161695 3 O s
93 -0.157472 4 C s 182 0.143093 7 C py
10 -0.129572 1 O s 6 -0.123401 1 O s
238 0.112506 9 C s 211 -0.106869 8 C py
Vector 26 Occ=2.000000D+00 E=-4.482956D-01
MO Center= -8.5D-01, 2.5D-01, -9.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.198130 1 O s 6 0.179706 1 O s
8 0.149167 1 O py 68 0.149271 3 O s
66 -0.137158 3 O py 151 0.134338 6 C s
35 -0.133448 2 N s 38 0.130466 2 N pz
64 0.130346 3 O s 36 0.121187 2 N px
Vector 27 Occ=2.000000D+00 E=-4.258731D-01
MO Center= 8.4D-01, -1.6D+00, 1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.232857 10 N px 270 -0.219036 10 N pz
264 0.152429 10 N px 272 0.150040 10 N px
266 -0.143383 10 N pz 274 -0.141119 10 N pz
336 0.131943 13 O px 338 -0.123958 13 O pz
297 0.109617 11 O px 299 -0.103231 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.206525D-01
MO Center= -2.2D-01, 7.2D-02, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.154877 3 O s 300 0.140402 11 O s
296 0.135822 11 O s 64 0.134919 3 O s
37 0.133520 2 N py 10 -0.131042 1 O s
95 0.129973 4 C py 45 -0.118224 2 N py
6 -0.114463 1 O s 130 -0.112271 5 C s
Vector 29 Occ=2.000000D+00 E=-4.182781D-01
MO Center= -1.7D+00, 5.0D-01, -1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.237662 2 N px 38 -0.223434 2 N pz
32 0.155686 2 N px 40 0.151965 2 N px
34 -0.146364 2 N pz 42 -0.142862 2 N pz
7 0.128518 1 O px 65 0.127056 3 O px
9 -0.120923 1 O pz 67 -0.119419 3 O pz
Vector 30 Occ=2.000000D+00 E=-4.163333D-01
MO Center= 5.1D-01, -1.5D+00, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.274171 13 O s 337 -0.217887 13 O py
335 0.215823 13 O s 269 0.175563 10 N py
333 -0.153947 13 O py 341 -0.139348 13 O py
265 0.114807 10 N py 130 0.100398 5 C s
122 0.095967 5 C s 268 0.093742 10 N px
Vector 31 Occ=2.000000D+00 E=-3.955419D-01
MO Center= -3.7D-01, 4.9D-02, -4.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.184708 3 O s 37 0.176059 2 N py
66 -0.153817 3 O py 300 -0.149296 11 O s
64 0.144855 3 O s 10 -0.143348 1 O s
296 -0.136542 11 O s 33 0.114754 2 N py
62 -0.108621 3 O py 6 -0.106057 1 O s
Vector 32 Occ=2.000000D+00 E=-3.912399D-01
MO Center= -5.1D-01, 5.2D-01, -5.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.174308 4 C s 8 -0.130100 1 O py
37 0.126716 2 N py 10 -0.125548 1 O s
124 -0.121573 5 C py 240 0.115761 9 C py
209 -0.111180 8 C s 389 -0.110340 15 H s
68 0.098673 3 O s 182 0.098417 7 C py
Vector 33 Occ=2.000000D+00 E=-3.656069D-01
MO Center= 3.7D-01, -9.7D-02, 4.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.154668 14 O s 364 0.141544 14 O s
241 0.120726 9 C pz 239 0.118564 9 C px
182 0.113824 7 C py 399 -0.109753 16 H s
337 -0.108372 13 O py 209 0.104244 8 C s
365 0.104164 14 O px 367 0.101727 14 O pz
Vector 34 Occ=2.000000D+00 E=-3.070834D-01
MO Center= -9.3D-02, 5.1D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196329 4 C py 240 -0.183018 9 C py
124 -0.150163 5 C py 91 0.136141 4 C py
236 -0.129896 9 C py 399 0.118716 16 H s
99 0.113801 4 C py 120 -0.107945 5 C py
180 0.107116 7 C s 398 0.106448 16 H s
Vector 35 Occ=2.000000D+00 E=-2.950078D-01
MO Center= 1.2D+00, 4.0D-01, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.202080 14 O px 367 -0.190295 14 O pz
369 0.175719 14 O px 371 -0.165467 14 O pz
181 0.156532 7 C px 183 -0.147457 7 C pz
361 0.137340 14 O px 363 -0.129330 14 O pz
177 0.102226 7 C px 179 -0.096292 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.713857D-01
MO Center= 1.3D+00, -2.4D-01, 1.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.199657 11 O py 302 0.174675 11 O py
368 -0.169794 14 O s 365 -0.149559 14 O px
367 -0.147164 14 O pz 275 -0.140848 10 N s
294 0.137561 11 O py 130 0.132724 5 C s
364 -0.123821 14 O s 366 -0.120437 14 O py
Vector 37 Occ=2.000000D+00 E=-2.610227D-01
MO Center= 1.4D-01, 1.3D+00, 2.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.176330 5 C py 389 0.176998 15 H s
298 0.140795 11 O py 388 0.141114 15 H s
125 -0.137400 5 C pz 120 0.122558 5 C py
302 0.118953 11 O py 154 0.115849 6 C pz
123 -0.113533 5 C px 182 0.112414 7 C py
Vector 38 Occ=2.000000D+00 E=-2.391431D-01
MO Center= 3.3D-01, -3.9D-02, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.137592 9 C px 94 0.134961 4 C px
241 -0.129336 9 C pz 365 -0.127734 14 O px
96 -0.126882 4 C pz 297 -0.126577 11 O px
367 0.120429 14 O pz 299 0.119036 11 O pz
301 -0.116748 11 O px 369 -0.113940 14 O px
Vector 39 Occ=2.000000D+00 E=-2.149560D-01
MO Center= 1.2D+00, -1.7D+00, 1.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.226290 11 O px 299 -0.212286 11 O pz
301 0.210800 11 O px 303 -0.197795 11 O pz
336 -0.195417 13 O px 338 0.185504 13 O pz
340 -0.175964 13 O px 342 0.167114 13 O pz
293 0.155418 11 O px 295 -0.145785 11 O pz
Vector 40 Occ=2.000000D+00 E=-2.121407D-01
MO Center= 1.4D-01, -1.6D+00, 3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 0.223540 13 O pz 342 0.208206 13 O pz
336 0.196871 13 O px 340 0.183844 13 O px
337 -0.167353 13 O py 334 0.156263 13 O pz
341 -0.150014 13 O py 332 0.137721 13 O px
333 -0.115642 13 O py 67 -0.104607 3 O pz
Vector 41 Occ=2.000000D+00 E=-2.051809D-01
MO Center= -1.4D+00, -1.6D-01, -1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.190507 2 N s 67 -0.189636 3 O pz
65 -0.173297 3 O px 71 -0.173968 3 O pz
9 -0.169107 1 O pz 7 -0.161693 1 O px
69 -0.157983 3 O px 13 -0.150335 1 O pz
11 -0.145300 1 O px 63 -0.133614 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.036891D-01
MO Center= -2.2D+00, 6.0D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.233183 3 O px 7 0.225426 1 O px
67 0.219199 3 O pz 9 -0.211989 1 O pz
69 -0.212322 3 O px 11 0.204432 1 O px
71 0.199574 3 O pz 13 -0.192241 1 O pz
61 -0.160202 3 O px 3 0.154738 1 O px
Vector 43 Occ=2.000000D+00 E=-1.829479D-01
MO Center= -9.7D-01, 3.7D-01, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.237163 5 C s 188 -0.226216 7 C s
159 -0.182260 6 C s 8 -0.179646 1 O py
133 0.178370 5 C pz 131 0.176954 5 C px
298 0.177572 11 O py 66 -0.174134 3 O py
101 0.172229 4 C s 7 -0.169935 1 O px
Vector 44 Occ=2.000000D+00 E=-1.741285D-01
MO Center= 4.2D-01, -6.9D-02, 4.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.239915 14 O py 298 0.232880 11 O py
188 0.197768 7 C s 302 0.198707 11 O py
370 0.186427 14 O py 130 -0.181993 5 C s
362 0.167573 14 O py 294 0.161486 11 O py
159 0.148312 6 C s 133 -0.146521 5 C pz
Vector 45 Occ=2.000000D+00 E=-1.506071D-01
MO Center= 1.8D-01, 1.7D-01, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.172709 8 C px 212 -0.162429 8 C pz
214 0.153346 8 C px 123 -0.145266 5 C px
216 -0.144356 8 C pz 125 0.136708 5 C pz
127 -0.116036 5 C px 206 0.112745 8 C px
336 -0.111257 13 O px 129 0.109264 5 C pz
Vector 46 Occ=2.000000D+00 E=-1.104297D-01
MO Center= 3.7D-01, 7.7D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.138663 6 C px 365 -0.137822 14 O px
369 -0.134363 14 O px 154 -0.130341 6 C pz
367 0.129842 14 O pz 371 0.126540 14 O pz
239 -0.112950 9 C px 156 0.110753 6 C px
94 -0.107142 4 C px 241 0.106153 9 C pz
Vector 47 Occ=2.000000D+00 E=-5.101057D-02
MO Center= 7.6D-01, 2.2D+00, 6.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.347868 6 C s 153 0.266395 6 C py
151 0.245013 6 C s 157 0.231298 6 C py
149 0.188924 6 C py 152 0.108991 6 C px
122 -0.107418 5 C s 180 -0.106733 7 C s
390 -0.095393 15 H s 154 0.090574 6 C pz
Vector 48 Occ=0.000000D+00 E= 9.610035D-04
MO Center= 1.3D-01, -9.0D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.224137 10 N px 274 -0.210914 10 N pz
268 0.201217 10 N px 270 -0.189326 10 N pz
340 -0.155339 13 O px 342 0.146161 13 O pz
336 -0.140604 13 O px 301 -0.135226 11 O px
264 0.134289 10 N px 243 -0.132012 9 C px
Vector 49 Occ=0.000000D+00 E= 3.060178D-02
MO Center= -7.6D-01, 5.1D-01, -8.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.237047 2 N px 42 -0.222896 2 N pz
36 0.203286 2 N px 38 -0.191169 2 N pz
185 0.157492 7 C px 69 -0.151904 3 O px
11 -0.147869 1 O px 187 -0.148217 7 C pz
71 0.142855 3 O pz 13 0.139034 1 O pz
Vector 50 Occ=0.000000D+00 E= 1.040788D-01
MO Center= -4.3D-01, -1.3D+00, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.770752 16 H s 248 3.629083 9 C py
275 -3.116490 10 N s 219 -2.676686 8 C py
43 -2.429965 2 N s 130 -2.177997 5 C s
391 1.731922 15 H s 247 1.709259 9 C px
246 -1.506063 9 C s 104 -1.490230 4 C pz
Vector 51 Occ=0.000000D+00 E= 1.186383D-01
MO Center= -9.7D-02, 2.2D+00, -3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.620810 15 H s 133 5.496352 5 C pz
131 4.874414 5 C px 188 -4.146041 7 C s
159 -3.954238 6 C s 190 -3.478147 7 C py
130 3.417160 5 C s 132 -3.323027 5 C py
101 3.179497 4 C s 248 -2.679962 9 C py
Vector 52 Occ=0.000000D+00 E= 1.253692D-01
MO Center= 8.7D-01, -7.2D-01, 9.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.791902 16 H s 391 -3.300633 15 H s
248 3.251165 9 C py 323 -2.836090 12 H s
132 1.906817 5 C py 188 1.912804 7 C s
133 -1.855688 5 C pz 131 -1.576306 5 C px
159 1.456319 6 C s 190 1.438717 7 C py
Vector 53 Occ=0.000000D+00 E= 1.270622D-01
MO Center= 3.5D-01, 3.1D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.610866 8 C px 220 -0.576080 8 C pz
247 -0.503128 9 C px 249 0.472941 9 C pz
131 0.307663 5 C px 160 -0.304169 6 C px
214 0.297347 8 C px 133 -0.288170 5 C pz
162 0.287383 6 C pz 216 -0.280055 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.361312D-01
MO Center= -1.6D-01, 6.3D-01, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.864572 4 C px 104 -0.803111 4 C pz
247 -0.545817 9 C px 249 0.507470 9 C pz
131 -0.439628 5 C px 133 0.404791 5 C pz
44 -0.318080 2 N px 98 0.300919 4 C px
46 0.297751 2 N pz 185 0.286006 7 C px
Vector 55 Occ=0.000000D+00 E= 1.523872D-01
MO Center= -2.4D-01, 7.9D-04, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.704220 2 N s 275 6.499826 10 N s
130 -5.525101 5 C s 101 -4.205961 4 C s
104 3.594215 4 C pz 102 3.356364 4 C px
246 -3.161639 9 C s 401 3.082057 16 H s
219 2.824837 8 C py 190 2.577966 7 C py
Vector 56 Occ=0.000000D+00 E= 1.572409D-01
MO Center= -1.2D-01, -3.5D-01, -9.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.792780 10 N s 219 5.281094 8 C py
104 -4.716468 4 C pz 130 4.326644 5 C s
159 -4.337783 6 C s 188 -4.264677 7 C s
220 -4.211307 8 C pz 102 -4.151826 4 C px
43 -3.782403 2 N s 218 -3.482764 8 C px
Vector 57 Occ=0.000000D+00 E= 1.677260D-01
MO Center= -1.5D-01, 1.7D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.442475 9 C px 249 -0.407452 9 C pz
189 0.271981 7 C px 191 -0.251847 7 C pz
243 -0.205193 9 C px 245 0.193716 9 C pz
131 0.167330 5 C px 133 -0.152299 5 C pz
102 0.129632 4 C px 104 -0.122461 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.738445D-01
MO Center= 1.4D+00, 1.0D+00, 1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.692844 5 C s 159 -4.030081 6 C s
191 3.586198 7 C pz 219 3.262146 8 C py
188 -3.141567 7 C s 189 3.102328 7 C px
103 3.048871 4 C py 190 -3.061536 7 C py
101 2.841402 4 C s 372 -2.837474 14 O s
Vector 59 Occ=0.000000D+00 E= 1.973447D-01
MO Center= 2.8D-01, 3.9D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.104869 8 C px 220 -1.049660 8 C pz
247 -0.616142 9 C px 249 0.593010 9 C pz
102 -0.582833 4 C px 189 0.557051 7 C px
191 -0.538978 7 C pz 104 0.516531 4 C pz
276 -0.458763 10 N px 278 0.434354 10 N pz
Vector 60 Occ=0.000000D+00 E= 1.991842D-01
MO Center= 1.1D-01, 9.6D-01, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.001413 9 C px 249 -0.940196 9 C pz
102 -0.707937 4 C px 104 0.652713 4 C pz
160 -0.581933 6 C px 162 0.551552 6 C pz
218 0.335291 8 C px 220 -0.319444 8 C pz
276 -0.259788 10 N px 278 0.242083 10 N pz
Vector 61 Occ=0.000000D+00 E= 2.012269D-01
MO Center= -3.6D-01, 4.6D-01, -4.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.382796 2 N s 130 4.363608 5 C s
72 -4.017608 3 O s 343 -3.931889 13 O s
14 -3.849057 1 O s 101 3.241329 4 C s
277 -3.140050 10 N py 190 -3.090176 7 C py
401 -3.006303 16 H s 275 2.828442 10 N s
Vector 62 Occ=0.000000D+00 E= 2.079323D-01
MO Center= 3.2D-01, 1.2D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.299697 5 C s 275 9.125291 10 N s
43 -8.402043 2 N s 159 -6.713497 6 C s
188 -6.406345 7 C s 101 6.304575 4 C s
219 5.615666 8 C py 190 -5.361707 7 C py
103 5.080555 4 C py 343 -5.093859 13 O s
Vector 63 Occ=0.000000D+00 E= 2.103695D-01
MO Center= -1.5D-01, -8.0D-01, -8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.018806 2 N s 104 5.558789 4 C pz
102 4.944014 4 C px 249 -4.361678 9 C pz
247 -4.295278 9 C px 401 -4.284190 16 H s
275 -4.116532 10 N s 220 4.003849 8 C pz
218 3.698863 8 C px 133 -3.643577 5 C pz
Vector 64 Occ=0.000000D+00 E= 2.174528D-01
MO Center= -8.2D-01, -1.2D+00, -7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 9.071575 9 C py 275 -8.848768 10 N s
130 -7.829790 5 C s 401 6.912269 16 H s
219 -6.844193 8 C py 159 6.189454 6 C s
101 -5.860544 4 C s 103 -5.385311 4 C py
220 5.158026 8 C pz 188 4.797437 7 C s
Vector 65 Occ=0.000000D+00 E= 2.325468D-01
MO Center= -2.7D-01, 2.1D+00, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.931884 7 C s 133 -10.455657 5 C pz
131 -9.526972 5 C px 130 -8.529083 5 C s
159 8.274249 6 C s 391 -8.055236 15 H s
190 7.659475 7 C py 101 -7.151444 4 C s
43 6.512132 2 N s 162 -5.204662 6 C pz
Vector 66 Occ=0.000000D+00 E= 2.398189D-01
MO Center= 5.3D-02, 8.2D-01, -2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.419078 4 C px 218 -2.384207 8 C px
189 2.321484 7 C px 104 -2.278635 4 C pz
220 2.240657 8 C pz 191 -2.182336 7 C pz
131 -1.795267 5 C px 133 1.690138 5 C pz
44 -0.579363 2 N px 46 0.545708 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.433565D-01
MO Center= 6.3D-02, 1.1D+00, -3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.401873 5 C pz 391 7.468580 15 H s
131 7.383828 5 C px 275 7.405410 10 N s
132 -5.854397 5 C py 43 -5.804669 2 N s
159 -5.715588 6 C s 103 5.542834 4 C py
188 -5.035069 7 C s 130 4.354073 5 C s
Vector 68 Occ=0.000000D+00 E= 2.463811D-01
MO Center= 1.3D-01, 6.7D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.804369 9 C px 249 -2.648545 9 C pz
218 -2.268803 8 C px 220 2.129871 8 C pz
102 -1.985528 4 C px 104 1.881049 4 C pz
160 1.165859 6 C px 162 -1.083603 6 C pz
276 0.356996 10 N px 243 -0.341296 9 C px
Vector 69 Occ=0.000000D+00 E= 2.510576D-01
MO Center= -3.9D-01, -3.0D-01, -3.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.606208 10 N s 401 -7.176999 16 H s
130 6.323968 5 C s 343 -6.210564 13 O s
159 -5.940395 6 C s 248 -5.385910 9 C py
101 4.066219 4 C s 219 4.056596 8 C py
72 -3.995644 3 O s 133 3.947446 5 C pz
Vector 70 Occ=0.000000D+00 E= 2.564410D-01
MO Center= 4.6D-01, 1.4D-01, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.574108 2 N s 130 -7.764531 5 C s
14 -6.080919 1 O s 104 5.916087 4 C pz
101 -5.633439 4 C s 188 5.542611 7 C s
132 -5.360869 5 C py 102 5.321484 4 C px
159 5.293087 6 C s 248 -4.490620 9 C py
Vector 71 Occ=0.000000D+00 E= 2.581795D-01
MO Center= 7.8D-01, 5.1D-01, 7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.191249 7 C s 130 8.502498 5 C s
162 6.584604 6 C pz 160 5.807279 6 C px
304 -5.760234 11 O s 159 -5.549513 6 C s
101 4.810439 4 C s 161 -4.350345 6 C py
131 3.512388 5 C px 133 3.445866 5 C pz
Vector 72 Occ=0.000000D+00 E= 2.648445D-01
MO Center= 4.4D-01, 1.1D+00, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.634577 8 C px 189 -5.385783 7 C px
102 5.277775 4 C px 220 -5.261687 8 C pz
191 5.046156 7 C pz 104 -4.928304 4 C pz
247 -4.757698 9 C px 131 -4.578706 5 C px
249 4.449048 9 C pz 160 4.410607 6 C px
Vector 73 Occ=0.000000D+00 E= 2.690031D-01
MO Center= 3.1D-02, -2.0D-01, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.847828 10 N s 43 16.252705 2 N s
219 9.931652 8 C py 130 -7.344052 5 C s
104 6.654612 4 C pz 102 6.243551 4 C px
133 -6.226317 5 C pz 131 -5.815179 5 C px
304 -5.056279 11 O s 101 -4.964747 4 C s
Vector 74 Occ=0.000000D+00 E= 2.749678D-01
MO Center= -1.6D-01, 1.1D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.937656 2 N s 190 7.473273 7 C py
72 -5.926528 3 O s 45 -5.149785 2 N py
130 -5.167561 5 C s 249 4.336935 9 C pz
277 4.250428 10 N py 101 -4.151372 4 C s
247 4.067656 9 C px 219 -3.615191 8 C py
Vector 75 Occ=0.000000D+00 E= 2.784784D-01
MO Center= -2.0D-01, -2.0D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.508765 4 C px 104 -2.279241 4 C pz
218 2.117115 8 C px 220 -1.971151 8 C pz
247 -1.605828 9 C px 249 1.523867 9 C pz
131 -1.298704 5 C px 44 -1.128156 2 N px
133 1.122566 5 C pz 46 1.047198 2 N pz
Vector 76 Occ=0.000000D+00 E= 2.848193D-01
MO Center= -3.9D-01, 2.7D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.780334 2 N py 103 -10.472684 4 C py
130 -9.633669 5 C s 248 8.373008 9 C py
14 -7.881949 1 O s 72 7.514804 3 O s
275 6.624607 10 N s 188 5.522869 7 C s
190 5.281045 7 C py 162 -4.264358 6 C pz
Vector 77 Occ=0.000000D+00 E= 2.899725D-01
MO Center= 2.1D-01, -4.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.579246 10 N s 43 11.053163 2 N s
104 9.861944 4 C pz 304 9.873604 11 O s
102 8.845650 4 C px 220 8.795181 8 C pz
218 7.587395 8 C px 219 -7.526502 8 C py
133 -7.416628 5 C pz 159 7.387915 6 C s
Vector 78 Occ=0.000000D+00 E= 2.985294D-01
MO Center= -2.0D-01, 4.8D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.885611 8 C py 275 8.831139 10 N s
190 -8.466039 7 C py 43 -8.332494 2 N s
159 -7.699752 6 C s 343 -6.753258 13 O s
104 -6.255714 4 C pz 103 6.075619 4 C py
102 -5.339616 4 C px 130 4.955288 5 C s
Vector 79 Occ=0.000000D+00 E= 3.055669D-01
MO Center= 1.7D-01, 1.2D+00, 6.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.390101 5 C pz 160 -2.394395 6 C px
131 2.325761 5 C px 162 2.022298 6 C pz
104 1.875815 4 C pz 102 -1.814774 4 C px
247 1.810004 9 C px 249 -1.702090 9 C pz
189 1.406705 7 C px 220 1.284789 8 C pz
Vector 80 Occ=0.000000D+00 E= 3.072163D-01
MO Center= 1.4D-01, 7.0D-01, 8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.609682 5 C s 188 -20.582488 7 C s
43 -17.491330 2 N s 159 -16.726785 6 C s
162 16.277422 6 C pz 101 15.204955 4 C s
160 14.406867 6 C px 132 13.679130 5 C py
131 13.577961 5 C px 133 13.109994 5 C pz
Vector 81 Occ=0.000000D+00 E= 3.206935D-01
MO Center= -4.8D-01, 4.4D-01, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.211049 7 C s 130 21.733304 5 C s
159 -16.762420 6 C s 162 13.688152 6 C pz
190 -13.438188 7 C py 101 13.198842 4 C s
43 12.473199 2 N s 160 12.238479 6 C px
131 12.020220 5 C px 133 11.932389 5 C pz
Vector 82 Occ=0.000000D+00 E= 3.235678D-01
MO Center= 4.9D-01, -8.6D-02, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.328629 6 C s 188 18.075801 7 C s
130 -15.923113 5 C s 275 -13.770330 10 N s
101 -11.552236 4 C s 133 -11.200149 5 C pz
131 -11.020601 5 C px 190 9.711471 7 C py
162 -8.527600 6 C pz 103 -8.112288 4 C py
Vector 83 Occ=0.000000D+00 E= 3.278166D-01
MO Center= 3.0D-02, -2.5D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.910057 4 C px 305 0.874569 11 O px
104 -0.835569 4 C pz 307 -0.822843 11 O pz
189 -0.753596 7 C px 191 0.719489 7 C pz
15 -0.658796 1 O px 17 0.615464 1 O pz
44 -0.491375 2 N px 46 0.465047 2 N pz
Vector 84 Occ=0.000000D+00 E= 3.381847D-01
MO Center= -3.3D-01, -9.0D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -3.326924 8 C px 102 3.307351 4 C px
220 3.145500 8 C pz 104 -3.129443 4 C pz
189 1.746315 7 C px 131 -1.652536 5 C px
191 -1.629950 7 C pz 133 1.313159 5 C pz
44 -1.190929 2 N px 46 1.109351 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.416360D-01
MO Center= 5.5D-01, 8.4D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -42.572000 7 C s 130 41.441457 5 C s
159 -28.962249 6 C s 162 26.142549 6 C pz
101 25.534813 4 C s 131 25.623156 5 C px
133 25.510211 5 C pz 160 23.035289 6 C px
190 -20.667964 7 C py 132 18.413300 5 C py
Vector 86 Occ=0.000000D+00 E= 3.427983D-01
MO Center= 4.8D-01, 8.3D-02, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.798689 5 C s 188 -16.913478 7 C s
190 -16.028340 7 C py 101 14.914480 4 C s
162 13.590067 6 C pz 275 -13.084538 10 N s
160 12.278311 6 C px 43 -10.019623 2 N s
159 -10.034637 6 C s 131 9.701860 5 C px
Vector 87 Occ=0.000000D+00 E= 3.488576D-01
MO Center= 2.2D-01, -1.3D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.991628 5 C s 188 -28.944325 7 C s
159 -21.358363 6 C s 101 20.239515 4 C s
131 18.870114 5 C px 162 18.908984 6 C pz
133 18.525118 5 C pz 160 16.653645 6 C px
132 16.350156 5 C py 190 -16.189807 7 C py
Vector 88 Occ=0.000000D+00 E= 3.613258D-01
MO Center= -7.5D-02, -8.3D-02, -7.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.981717 5 C s 188 -16.115217 7 C s
159 -11.882024 6 C s 101 11.678055 4 C s
190 -11.519646 7 C py 162 11.193710 6 C pz
131 10.735643 5 C px 133 10.762478 5 C pz
160 9.955939 6 C px 132 6.894827 5 C py
Vector 89 Occ=0.000000D+00 E= 3.694195D-01
MO Center= -5.5D-01, -4.6D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.273020 7 C px 191 -2.110880 7 C pz
160 -1.940539 6 C px 162 1.801382 6 C pz
131 1.302333 5 C px 133 -1.218264 5 C pz
247 -1.177126 9 C px 73 1.088139 3 O px
249 1.059690 9 C pz 75 -1.021381 3 O pz
Vector 90 Occ=0.000000D+00 E= 3.778268D-01
MO Center= 7.1D-02, -5.0D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.166429 5 C py 401 5.653552 16 H s
162 5.154934 6 C pz 248 5.008814 9 C py
188 -4.740822 7 C s 160 4.502030 6 C px
43 4.236365 2 N s 191 -4.147857 7 C pz
189 -3.930789 7 C px 247 3.931549 9 C px
Vector 91 Occ=0.000000D+00 E= 3.823242D-01
MO Center= -2.6D-01, 4.5D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.590417 5 C s 188 -16.524077 7 C s
101 13.566245 4 C s 132 12.664973 5 C py
159 -12.385610 6 C s 131 11.404670 5 C px
133 10.930727 5 C pz 162 9.981991 6 C pz
190 -9.463870 7 C py 160 8.678520 6 C px
Vector 92 Occ=0.000000D+00 E= 3.880704D-01
MO Center= -4.0D-01, -1.8D-01, -4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.236583 5 C s 248 -8.851069 9 C py
190 -8.603984 7 C py 162 7.777652 6 C pz
103 7.529296 4 C py 188 -7.426316 7 C s
160 7.105277 6 C px 101 6.930414 4 C s
159 -6.154128 6 C s 219 5.257713 8 C py
Vector 93 Occ=0.000000D+00 E= 3.949795D-01
MO Center= -7.5D-01, -2.1D-02, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 12.553683 2 N py 190 -8.794387 7 C py
14 -8.331243 1 O s 130 7.905663 5 C s
72 7.544338 3 O s 162 6.379388 6 C pz
159 -6.339459 6 C s 188 -6.359848 7 C s
101 6.247982 4 C s 249 -6.141962 9 C pz
Vector 94 Occ=0.000000D+00 E= 3.958667D-01
MO Center= 6.7D-01, -6.8D-01, 7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 3.989728 10 N px 278 -3.723080 10 N pz
218 -2.395563 8 C px 220 2.236526 8 C pz
305 -1.741094 11 O px 307 1.638725 11 O pz
344 -1.416363 13 O px 346 1.328290 13 O pz
44 1.139638 2 N px 46 -1.070610 2 N pz
Vector 95 Occ=0.000000D+00 E= 4.009799D-01
MO Center= 2.3D-01, 1.2D+00, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.719851 5 C s 188 -28.995105 7 C s
133 25.458911 5 C pz 131 24.216892 5 C px
159 -23.989248 6 C s 101 21.236991 4 C s
190 -18.495059 7 C py 162 14.911599 6 C pz
103 14.327183 4 C py 160 13.248867 6 C px
Vector 96 Occ=0.000000D+00 E= 4.049551D-01
MO Center= -3.6D-01, -2.4D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.930716 8 C px 220 -5.587070 8 C pz
276 -4.261421 10 N px 44 4.115259 2 N px
278 4.039280 10 N pz 46 -3.869392 2 N pz
189 -3.169565 7 C px 102 -3.099368 4 C px
191 2.979889 7 C pz 104 2.885987 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.101833D-01
MO Center= 1.1D+00, 1.2D-01, 1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -6.157150 11 O s 184 5.840423 7 C s
322 5.374529 12 H s 372 -5.291435 14 O s
132 -5.133576 5 C py 248 -5.050785 9 C py
401 -3.909591 16 H s 213 -3.846549 8 C s
159 3.825851 6 C s 188 3.821747 7 C s
Vector 98 Occ=0.000000D+00 E= 4.176017D-01
MO Center= 1.1D-01, 8.6D-02, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.946256 5 C s 190 -12.432528 7 C py
159 -11.312539 6 C s 188 -10.305416 7 C s
103 10.207802 4 C py 219 9.992922 8 C py
101 9.581020 4 C s 162 9.206349 6 C pz
160 8.484454 6 C px 45 -8.048410 2 N py
Vector 99 Occ=0.000000D+00 E= 4.323874D-01
MO Center= 4.2D-01, 3.1D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.634612 4 C px 104 -5.285881 4 C pz
189 -5.066392 7 C px 191 4.763923 7 C pz
218 4.676858 8 C px 220 -4.370522 8 C pz
44 -4.050892 2 N px 247 -3.985259 9 C px
46 3.813345 2 N pz 249 3.719605 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.371166D-01
MO Center= -2.8D-01, 3.1D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.515576 5 C py 248 7.737815 9 C py
249 -6.783032 9 C pz 45 5.740280 2 N py
247 -5.674645 9 C px 372 -5.702731 14 O s
130 5.577684 5 C s 103 -5.542790 4 C py
220 5.570047 8 C pz 218 5.041491 8 C px
Vector 101 Occ=0.000000D+00 E= 4.441027D-01
MO Center= 4.5D-01, -8.8D-01, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.706318 7 C s 130 -10.537483 5 C s
159 10.284514 6 C s 220 10.022725 8 C pz
131 -9.537914 5 C px 133 -9.562616 5 C pz
218 9.075711 8 C px 278 -8.941566 10 N pz
101 -8.659549 4 C s 276 -8.204735 10 N px
Vector 102 Occ=0.000000D+00 E= 4.489709D-01
MO Center= -2.2D-01, 5.7D-03, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.138423 5 C s 188 -25.063069 7 C s
159 -23.407076 6 C s 190 -20.443047 7 C py
101 19.673338 4 C s 162 19.661919 6 C pz
131 19.174743 5 C px 132 18.975601 5 C py
133 18.594542 5 C pz 160 17.488936 6 C px
Vector 103 Occ=0.000000D+00 E= 4.531005D-01
MO Center= 2.5D-01, 8.3D-02, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 11.359695 9 C py 275 9.547657 10 N s
103 -9.298991 4 C py 190 8.726386 7 C py
322 -8.751977 12 H s 133 -8.035157 5 C pz
130 -7.847082 5 C s 131 -7.088210 5 C px
45 6.336021 2 N py 188 6.292725 7 C s
Vector 104 Occ=0.000000D+00 E= 4.619095D-01
MO Center= 5.3D-01, 8.5D-01, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -10.300514 7 C py 130 10.152688 5 C s
159 -8.428522 6 C s 188 -8.067306 7 C s
277 -7.588122 10 N py 103 7.222543 4 C py
372 7.105254 14 O s 101 6.465204 4 C s
343 -5.850199 13 O s 45 -5.779167 2 N py
Vector 105 Occ=0.000000D+00 E= 4.717789D-01
MO Center= 1.7D-01, -9.4D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.748351 10 N s 188 11.364002 7 C s
130 -10.573329 5 C s 343 -8.225290 13 O s
277 -7.870483 10 N py 133 -6.913668 5 C pz
131 -6.690336 5 C px 219 6.330724 8 C py
304 -6.284484 11 O s 213 5.568863 8 C s
Vector 106 Occ=0.000000D+00 E= 4.834584D-01
MO Center= -7.3D-01, 5.2D-01, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.462805 5 C s 188 -37.035671 7 C s
159 -27.344153 6 C s 133 26.672070 5 C pz
131 26.351885 5 C px 101 24.333755 4 C s
162 21.285573 6 C pz 190 -21.150486 7 C py
160 18.848719 6 C px 103 15.423603 4 C py
Vector 107 Occ=0.000000D+00 E= 4.986358D-01
MO Center= -7.5D-01, 2.2D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.436115 7 C s 43 19.162430 2 N s
130 18.912035 5 C s 159 -14.609918 6 C s
133 14.059410 5 C pz 131 13.535162 5 C px
101 12.575109 4 C s 14 -9.392635 1 O s
162 8.607892 6 C pz 190 -8.022521 7 C py
Vector 108 Occ=0.000000D+00 E= 5.028457D-01
MO Center= -2.5D-01, -1.7D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.679068 2 N s 130 -13.519406 5 C s
188 12.667104 7 C s 133 -9.657677 5 C pz
131 -9.447544 5 C px 162 -9.244259 6 C pz
249 9.200190 9 C pz 247 8.583995 9 C px
101 -8.444657 4 C s 160 -8.097868 6 C px
Vector 109 Occ=0.000000D+00 E= 5.142561D-01
MO Center= 4.8D-01, -9.6D-01, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.832930 8 C py 275 11.723916 10 N s
248 -11.515353 9 C py 104 -9.484862 4 C pz
102 -8.384476 4 C px 220 -8.222250 8 C pz
304 -8.215152 11 O s 278 7.788827 10 N pz
43 -7.650463 2 N s 276 6.954887 10 N px
Vector 110 Occ=0.000000D+00 E= 5.175015D-01
MO Center= -3.7D-02, 1.0D+00, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.510612 5 C s 188 -18.343638 7 C s
159 -17.285846 6 C s 133 15.761930 5 C pz
131 15.050489 5 C px 101 13.794725 4 C s
190 -11.767865 7 C py 275 11.193251 10 N s
162 8.044998 6 C pz 160 7.220109 6 C px
Vector 111 Occ=0.000000D+00 E= 5.274328D-01
MO Center= 3.4D-01, 2.9D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -6.214886 5 C s 43 5.824619 2 N s
188 5.250461 7 C s 14 -4.087154 1 O s
159 4.034096 6 C s 343 3.620813 13 O s
101 -3.486117 4 C s 162 -3.205232 6 C pz
248 -3.202656 9 C py 132 -3.041593 5 C py
Vector 112 Occ=0.000000D+00 E= 5.451637D-01
MO Center= 3.0D-01, -5.7D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.501036 10 N s 343 -13.311639 13 O s
159 -10.550485 6 C s 242 8.927838 9 C s
219 8.494344 8 C py 322 8.292153 12 H s
133 7.226593 5 C pz 131 6.933342 5 C px
130 6.708326 5 C s 304 -6.706379 11 O s
Vector 113 Occ=0.000000D+00 E= 5.533301D-01
MO Center= 4.2D-01, 4.1D-01, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.740901 5 C s 188 -17.534628 7 C s
159 -16.266658 6 C s 275 14.017908 10 N s
101 13.239861 4 C s 131 11.523809 5 C px
162 11.401407 6 C pz 133 11.343120 5 C pz
190 -10.473521 7 C py 160 10.211846 6 C px
Vector 114 Occ=0.000000D+00 E= 5.672180D-01
MO Center= 6.7D-02, 4.0D-01, 3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.885349 2 N s 275 -18.003184 10 N s
343 9.794247 13 O s 104 9.204786 4 C pz
372 9.196694 14 O s 102 8.642228 4 C px
219 -8.382406 8 C py 72 -8.029501 3 O s
14 -7.868225 1 O s 304 7.208271 11 O s
Vector 115 Occ=0.000000D+00 E= 5.767610D-01
MO Center= -2.6D-01, 2.8D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.031390 2 N s 130 -18.470310 5 C s
275 15.259117 10 N s 188 14.682381 7 C s
14 -14.505461 1 O s 304 -11.557031 11 O s
190 11.418160 7 C py 133 -11.129132 5 C pz
131 -10.907600 5 C px 101 -10.381908 4 C s
Vector 116 Occ=0.000000D+00 E= 5.829963D-01
MO Center= 1.3D-01, 2.5D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.975358 10 N s 43 11.086804 2 N s
155 -7.381106 6 C s 343 -6.356051 13 O s
242 -6.161227 9 C s 130 -6.026581 5 C s
190 5.973188 7 C py 304 -5.983098 11 O s
72 -4.854745 3 O s 213 -4.678133 8 C s
Vector 117 Occ=0.000000D+00 E= 5.946691D-01
MO Center= -1.1D+00, 2.2D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.761760 3 O s 45 20.163202 2 N py
14 -15.936019 1 O s 188 -14.400738 7 C s
43 -11.086106 2 N s 133 11.078194 5 C pz
131 11.014446 5 C px 159 -10.148559 6 C s
101 9.036638 4 C s 304 -8.973741 11 O s
Vector 118 Occ=0.000000D+00 E= 6.172688D-01
MO Center= 8.2D-01, -1.3D+00, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 30.100753 11 O s 343 -27.251958 13 O s
130 20.293214 5 C s 190 -19.014421 7 C py
276 -18.138248 10 N px 278 -17.841113 10 N pz
188 -16.479249 7 C s 162 16.033826 6 C pz
277 -15.210772 10 N py 159 -14.680564 6 C s
Vector 119 Occ=0.000000D+00 E= 6.211527D-01
MO Center= 1.7D-01, 4.6D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.824970 4 C px 104 -1.673043 4 C pz
218 1.371449 8 C px 220 -1.261956 8 C pz
247 -1.262068 9 C px 249 1.169951 9 C pz
131 -0.868231 5 C px 44 -0.796045 2 N px
133 0.782838 5 C pz 46 0.735061 2 N pz
Vector 120 Occ=0.000000D+00 E= 6.356399D-01
MO Center= -4.9D-01, -6.2D-01, -4.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.223691 9 C px 249 -2.070170 9 C pz
102 -2.016047 4 C px 104 1.902148 4 C pz
218 -1.821086 8 C px 220 1.711172 8 C pz
44 1.177183 2 N px 46 -1.116423 2 N pz
276 1.087330 10 N px 131 1.074743 5 C px
Vector 121 Occ=0.000000D+00 E= 6.411665D-01
MO Center= -4.9D-01, 8.0D-01, -6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.585696 1 O s 45 -17.190470 2 N py
275 12.656463 10 N s 72 -12.568537 3 O s
43 -12.233796 2 N s 304 -8.672486 11 O s
104 -7.969724 4 C pz 126 7.948814 5 C s
249 7.564585 9 C pz 219 7.413083 8 C py
Vector 122 Occ=0.000000D+00 E= 6.529916D-01
MO Center= -3.6D-01, 1.7D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.067427 5 C s 45 12.855421 2 N py
188 -12.212098 7 C s 72 10.624341 3 O s
132 10.052436 5 C py 159 -9.397891 6 C s
101 9.290436 4 C s 14 -8.920616 1 O s
131 8.325429 5 C px 97 7.969492 4 C s
Vector 123 Occ=0.000000D+00 E= 6.606421D-01
MO Center= -2.8D-01, 1.4D+00, -4.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.473054 2 N s 155 10.056066 6 C s
104 8.959830 4 C pz 102 8.247099 4 C px
126 -7.672732 5 C s 97 -7.333027 4 C s
249 -5.207471 9 C pz 220 4.673341 8 C pz
247 -4.638833 9 C px 218 4.178976 8 C px
Vector 124 Occ=0.000000D+00 E= 6.645758D-01
MO Center= -1.9D-01, 1.6D+00, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.956911 5 C px 133 -0.892965 5 C pz
127 -0.761028 5 C px 44 0.722321 2 N px
129 0.725207 5 C pz 46 -0.683727 2 N pz
104 0.637072 4 C pz 102 -0.628724 4 C px
98 -0.487299 4 C px 100 0.455458 4 C pz
Vector 125 Occ=0.000000D+00 E= 6.708601D-01
MO Center= 4.8D-01, 2.1D-01, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.010898 5 C s 304 11.058581 11 O s
275 -10.036980 10 N s 155 -9.214619 6 C s
184 9.162141 7 C s 190 -7.922480 7 C py
101 7.690423 4 C s 188 -7.616827 7 C s
276 -7.200843 10 N px 278 -7.144678 10 N pz
Vector 126 Occ=0.000000D+00 E= 6.730877D-01
MO Center= 7.5D-01, 2.2D-01, 7.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -0.672690 8 C px 220 0.662288 8 C pz
247 0.649200 9 C px 185 0.621621 7 C px
187 -0.624064 7 C pz 249 -0.612759 9 C pz
243 -0.577506 9 C px 189 0.569808 7 C px
245 0.555931 9 C pz 191 -0.512976 7 C pz
Vector 127 Occ=0.000000D+00 E= 6.864089D-01
MO Center= 7.4D-01, 8.8D-01, 7.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.648481 10 N s 159 -7.329537 6 C s
213 -6.915002 8 C s 219 6.508859 8 C py
130 6.177969 5 C s 155 5.976277 6 C s
343 -6.001447 13 O s 184 -5.568793 7 C s
322 5.361662 12 H s 103 5.177912 4 C py
Vector 128 Occ=0.000000D+00 E= 7.136168D-01
MO Center= 8.7D-01, 2.8D-01, 9.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.353569 7 C s 130 18.987035 5 C s
159 -15.227378 6 C s 213 -13.870435 8 C s
101 13.082500 4 C s 133 13.118870 5 C pz
131 13.025949 5 C px 162 11.215074 6 C pz
275 10.932787 10 N s 160 9.948646 6 C px
Vector 129 Occ=0.000000D+00 E= 7.144367D-01
MO Center= 4.2D-01, 6.5D-01, 3.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.857373 2 N px 46 -0.809517 2 N pz
98 -0.801088 4 C px 100 0.734397 4 C pz
131 0.729135 5 C px 276 -0.670658 10 N px
162 0.630251 6 C pz 156 0.561334 6 C px
278 0.550248 10 N pz 158 -0.539327 6 C pz
Vector 130 Occ=0.000000D+00 E= 7.306218D-01
MO Center= 3.9D-01, 1.2D+00, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.895197 5 C s 132 8.190397 5 C py
162 7.951473 6 C pz 190 -7.800402 7 C py
188 -7.701930 7 C s 160 7.098715 6 C px
159 -7.033628 6 C s 101 6.336205 4 C s
277 -5.578730 10 N py 343 -5.485612 13 O s
Vector 131 Occ=0.000000D+00 E= 7.318265D-01
MO Center= 3.4D-01, 2.6D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.335971 8 C px 216 -1.223393 8 C pz
276 -0.983879 10 N px 185 -0.902669 7 C px
278 0.832240 10 N pz 187 0.799815 7 C pz
129 -0.713069 5 C pz 127 0.674489 5 C px
133 0.655016 5 C pz 131 -0.567658 5 C px
Vector 132 Occ=0.000000D+00 E= 7.414994D-01
MO Center= -2.4D-01, 2.1D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.039439 4 C s 43 -14.488018 2 N s
155 11.023071 6 C s 242 -10.924918 9 C s
126 -10.005737 5 C s 213 7.095911 8 C s
275 -5.945207 10 N s 130 5.744248 5 C s
184 -5.061182 7 C s 14 4.722095 1 O s
Vector 133 Occ=0.000000D+00 E= 7.558489D-01
MO Center= -7.8D-02, 1.1D+00, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.117775 4 C px 100 -1.056968 4 C pz
243 -0.863178 9 C px 245 0.814418 9 C pz
185 0.732367 7 C px 187 -0.686940 7 C pz
156 -0.672365 6 C px 158 0.628320 6 C pz
44 -0.620836 2 N px 46 0.596160 2 N pz
Vector 134 Occ=0.000000D+00 E= 7.672924D-01
MO Center= 3.4D-01, -2.8D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.435637 5 C s 190 -9.151214 7 C py
248 -9.180671 9 C py 188 -8.702635 7 C s
159 -8.532547 6 C s 242 8.310690 9 C s
101 8.098941 4 C s 133 7.955143 5 C pz
131 7.507036 5 C px 213 7.504246 8 C s
Vector 135 Occ=0.000000D+00 E= 7.855706D-01
MO Center= -4.9D-01, 1.0D+00, -6.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -14.305164 5 C s 97 13.695771 4 C s
43 -10.294494 2 N s 132 -9.478043 5 C py
275 7.603797 10 N s 390 6.145959 15 H s
213 -6.078702 8 C s 248 -6.105496 9 C py
322 5.661472 12 H s 391 5.185482 15 H s
Vector 136 Occ=0.000000D+00 E= 7.944439D-01
MO Center= -3.6D-02, 5.6D-01, -9.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -1.326941 5 C px 160 1.285932 6 C px
127 1.233240 5 C px 162 -1.228373 6 C pz
133 1.215486 5 C pz 129 -1.145565 5 C pz
98 -1.063135 4 C px 156 -1.061183 6 C px
189 -1.018673 7 C px 100 1.006897 4 C pz
Vector 137 Occ=0.000000D+00 E= 7.974434D-01
MO Center= 3.5D-01, 5.2D-01, 3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.867018 7 C s 155 -11.826579 6 C s
213 -11.715715 8 C s 372 -9.185659 14 O s
322 8.196490 12 H s 97 6.508800 4 C s
275 6.343060 10 N s 343 -6.199330 13 O s
249 -5.886479 9 C pz 247 -5.274889 9 C px
Vector 138 Occ=0.000000D+00 E= 8.014723D-01
MO Center= 2.5D-01, 1.1D+00, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.994990 6 C px 160 -0.985949 6 C px
158 -0.937589 6 C pz 162 0.852296 6 C pz
185 -0.797380 7 C px 189 0.780660 7 C px
191 -0.763912 7 C pz 133 -0.754003 5 C pz
187 0.744591 7 C pz 131 0.709337 5 C px
Vector 139 Occ=0.000000D+00 E= 8.042612D-01
MO Center= 4.2D-01, -1.1D-02, 4.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 14.708351 12 H s 372 -9.817043 14 O s
97 -7.190182 4 C s 275 -6.221588 10 N s
43 6.081148 2 N s 213 5.803963 8 C s
184 5.772451 7 C s 132 -4.715395 5 C py
374 4.392089 14 O py 220 4.252236 8 C pz
Vector 140 Occ=0.000000D+00 E= 8.468864D-01
MO Center= -5.1D-01, 2.3D-01, -5.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.652619 7 C s 39 -9.028862 2 N s
155 -6.710622 6 C s 126 -5.918923 5 C s
188 -5.455337 7 C s 213 -5.018566 8 C s
271 4.393120 10 N s 130 4.331327 5 C s
43 4.001087 2 N s 133 3.665113 5 C pz
Vector 141 Occ=0.000000D+00 E= 8.498427D-01
MO Center= -1.5D-01, 1.4D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.438770 8 C s 126 -7.789356 5 C s
39 6.915528 2 N s 275 -6.609144 10 N s
97 5.961714 4 C s 130 5.370311 5 C s
242 -4.012973 9 C s 322 -3.872642 12 H s
99 3.759523 4 C py 271 3.505538 10 N s
Vector 142 Occ=0.000000D+00 E= 8.660465D-01
MO Center= 2.1D-01, -2.4D-01, 2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.846290 4 C s 271 7.751812 10 N s
242 -6.623325 9 C s 43 -5.898023 2 N s
244 -5.424075 9 C py 304 -4.394697 11 O s
322 4.288490 12 H s 372 -4.203707 14 O s
130 4.008612 5 C s 99 -3.644856 4 C py
Vector 143 Occ=0.000000D+00 E= 8.752262D-01
MO Center= 1.4D-01, 8.3D-01, 7.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.890160 4 C s 213 5.274998 8 C s
184 -5.055345 7 C s 188 4.569615 7 C s
159 4.277493 6 C s 133 -4.134210 5 C pz
128 4.012088 5 C py 130 -3.963120 5 C s
131 -3.882678 5 C px 242 3.798205 9 C s
Vector 144 Occ=0.000000D+00 E= 8.828387D-01
MO Center= 1.2D-01, 3.6D-01, 8.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.133192 7 C px 191 -1.071140 7 C pz
218 -1.071990 8 C px 220 1.019217 8 C pz
276 0.991192 10 N px 278 -0.944890 10 N pz
102 -0.820161 4 C px 104 0.790074 4 C pz
243 0.760946 9 C px 245 -0.730818 9 C pz
Vector 145 Occ=0.000000D+00 E= 8.931020D-01
MO Center= 3.2D-01, 1.1D+00, 2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.951584 6 C s 126 -18.842885 5 C s
184 -9.235274 7 C s 322 9.067694 12 H s
242 8.138903 9 C s 372 -5.988287 14 O s
190 -5.124366 7 C py 129 -5.092175 5 C pz
130 5.069909 5 C s 156 -5.039938 6 C px
Vector 146 Occ=0.000000D+00 E= 9.048837D-01
MO Center= 9.6D-02, 3.3D-01, 7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.730043 5 C px 129 -0.693535 5 C pz
112 -0.616327 4 C dxy 156 -0.598325 6 C px
158 0.559427 6 C pz 115 0.551029 4 C dyz
102 -0.539188 4 C px 104 0.513064 4 C pz
228 -0.505529 8 C dxy 214 -0.490158 8 C px
Vector 147 Occ=0.000000D+00 E= 9.223453D-01
MO Center= 8.0D-01, 2.6D-01, 8.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.069851 8 C px 220 -1.066058 8 C pz
276 -1.002022 10 N px 278 0.934845 10 N pz
189 -0.838943 7 C px 191 0.691104 7 C pz
102 -0.663420 4 C px 104 0.665251 4 C pz
216 -0.651022 8 C pz 242 -0.628933 9 C s
Vector 148 Occ=0.000000D+00 E= 9.238702D-01
MO Center= -1.2D-01, -1.6D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 23.948078 9 C s 97 -20.628629 4 C s
213 -19.900234 8 C s 126 14.727789 5 C s
155 -14.184694 6 C s 184 12.129699 7 C s
271 7.227063 10 N s 304 -5.242281 11 O s
244 5.098360 9 C py 216 4.989194 8 C pz
Vector 149 Occ=0.000000D+00 E= 9.394649D-01
MO Center= 2.7D-01, -6.9D-01, 3.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.049865 8 C px 220 -1.932371 8 C pz
276 -1.687116 10 N px 278 1.604122 10 N pz
272 1.290443 10 N px 274 -1.220542 10 N pz
189 -0.898993 7 C px 191 0.858267 7 C pz
247 -0.861713 9 C px 249 0.831174 9 C pz
Vector 150 Occ=0.000000D+00 E= 9.489878D-01
MO Center= 2.2D-02, 6.7D-01, -4.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.857443 4 C py 126 -8.736780 5 C s
130 -8.299060 5 C s 242 8.326758 9 C s
188 6.758483 7 C s 101 -5.191575 4 C s
159 5.196188 6 C s 128 5.052996 5 C py
190 5.040619 7 C py 162 -4.986230 6 C pz
Vector 151 Occ=0.000000D+00 E= 9.624468D-01
MO Center= 3.0D-02, 6.0D-01, -2.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.964348 9 C s 213 -12.687226 8 C s
99 11.951231 4 C py 186 -10.177844 7 C py
215 -8.677219 8 C py 184 7.450007 7 C s
97 -6.812671 4 C s 244 6.705763 9 C py
129 4.355446 5 C pz 127 4.330253 5 C px
Vector 152 Occ=0.000000D+00 E= 9.698570D-01
MO Center= -8.6D-01, 4.6D-01, -9.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -2.040186 4 C px 44 1.898876 2 N px
104 1.893313 4 C pz 46 -1.774471 2 N pz
218 1.576761 8 C px 220 -1.487806 8 C pz
276 -1.481734 10 N px 278 1.406298 10 N pz
40 -1.307139 2 N px 42 1.222218 2 N pz
Vector 153 Occ=0.000000D+00 E= 9.862465D-01
MO Center= 3.8D-01, -1.9D-01, 4.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.219270 8 C px 220 -1.125542 8 C pz
216 1.057070 8 C pz 214 -1.018414 8 C px
102 -0.897522 4 C px 104 0.879054 4 C pz
272 0.878330 10 N px 276 -0.837513 10 N px
274 -0.829643 10 N pz 187 -0.820671 7 C pz
Vector 154 Occ=0.000000D+00 E= 9.978686D-01
MO Center= -1.5D-01, 4.9D-01, -2.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.885050 7 C s 372 -7.236973 14 O s
242 -6.970624 9 C s 43 6.211152 2 N s
213 5.261240 8 C s 72 -4.882169 3 O s
130 4.873212 5 C s 248 -4.527432 9 C py
128 -4.305685 5 C py 97 -4.104431 4 C s
Vector 155 Occ=0.000000D+00 E= 1.021415D+00
MO Center= 2.9D-01, 3.7D-01, 2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.960886 6 C s 186 -12.509024 7 C py
97 11.284125 4 C s 242 -8.176349 9 C s
157 -6.628959 6 C py 214 -6.020471 8 C px
216 -5.862227 8 C pz 128 5.736740 5 C py
215 -5.558256 8 C py 275 5.531334 10 N s
Vector 156 Occ=0.000000D+00 E= 1.039804D+00
MO Center= -1.3D-01, -7.7D-02, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.779352 8 C s 271 -10.015916 10 N s
155 -7.810341 6 C s 186 7.390649 7 C py
39 -7.165240 2 N s 216 6.897296 8 C pz
214 6.431687 8 C px 242 6.392046 9 C s
97 6.331251 4 C s 130 5.270059 5 C s
Vector 157 Occ=0.000000D+00 E= 1.058991D+00
MO Center= 8.4D-01, -4.9D-01, 9.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.236308 10 N s 130 7.050178 5 C s
188 -6.762740 7 C s 322 -6.138458 12 H s
190 -5.639894 7 C py 304 5.152814 11 O s
133 4.956258 5 C pz 131 4.831185 5 C px
159 -4.685053 6 C s 101 4.408348 4 C s
Vector 158 Occ=0.000000D+00 E= 1.063349D+00
MO Center= -2.8D-01, 2.3D-01, -3.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.952679 8 C s 97 -7.874391 4 C s
188 7.654840 7 C s 130 -7.329450 5 C s
39 7.017101 2 N s 372 -6.954658 14 O s
43 -6.104376 2 N s 275 5.712231 10 N s
162 -4.600728 6 C pz 271 -4.182866 10 N s
Vector 159 Occ=0.000000D+00 E= 1.098050D+00
MO Center= 1.4D-01, -3.8D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -1.202480 9 C px 98 1.101568 4 C px
245 1.096400 9 C pz 100 -0.975969 4 C pz
127 -0.548558 5 C px 129 0.517182 5 C pz
170 0.457594 6 C dxy 405 0.450454 16 H px
173 -0.440263 6 C dyz 227 -0.434701 8 C dxx
Vector 160 Occ=0.000000D+00 E= 1.112943D+00
MO Center= 4.4D-01, 3.2D-01, 4.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.730945 7 C s 155 -9.724239 6 C s
213 -8.782637 8 C s 215 -6.587279 8 C py
187 -6.382175 7 C pz 242 5.965131 9 C s
185 -5.616180 7 C px 271 -4.557015 10 N s
322 4.496611 12 H s 186 4.341257 7 C py
Vector 161 Occ=0.000000D+00 E= 1.134190D+00
MO Center= -4.2D-01, 3.6D-01, -4.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.884418 5 C px 129 -0.818642 5 C pz
214 0.729137 8 C px 216 -0.671000 8 C pz
112 -0.544213 4 C dxy 115 0.533505 4 C dyz
54 -0.467889 2 N dxy 243 -0.464186 9 C px
245 0.449721 9 C pz 156 -0.445074 6 C px
Vector 162 Occ=0.000000D+00 E= 1.147953D+00
MO Center= -4.2D-01, 4.1D-01, -4.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.851342 6 C s 126 -22.155311 5 C s
242 -14.921766 9 C s 184 -14.727878 7 C s
97 13.430945 4 C s 100 9.429177 4 C pz
213 9.150056 8 C s 244 -9.130110 9 C py
98 8.782434 4 C px 215 7.944800 8 C py
Vector 163 Occ=0.000000D+00 E= 1.155048D+00
MO Center= -4.6D-02, 2.1D-02, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.888105 4 C px 100 -0.848794 4 C pz
243 -0.836345 9 C px 245 0.763515 9 C pz
199 0.701689 7 C dxy 202 -0.673430 7 C dyz
405 0.657935 16 H px 407 -0.619735 16 H pz
140 0.572454 5 C dxx 127 -0.563552 5 C px
Vector 164 Occ=0.000000D+00 E= 1.164750D+00
MO Center= 2.9D-01, 1.9D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 8.272940 8 C py 271 7.982681 10 N s
242 -7.824387 9 C s 155 7.635344 6 C s
184 -7.118064 7 C s 275 6.212150 10 N s
10 -4.838699 1 O s 322 4.429339 12 H s
216 -3.919902 8 C pz 159 -3.787128 6 C s
Vector 165 Occ=0.000000D+00 E= 1.177840D+00
MO Center= -9.7D-01, -3.1D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.765838 1 O px 13 -0.717391 1 O pz
69 -0.709628 3 O px 340 0.697584 13 O px
71 0.672673 3 O pz 342 -0.667607 13 O pz
15 -0.530784 1 O px 54 -0.519082 2 N dxy
17 0.501063 1 O pz 57 0.473791 2 N dyz
Vector 166 Occ=0.000000D+00 E= 1.184114D+00
MO Center= -1.3D-01, -2.5D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.947324 10 N s 275 0.704492 10 N s
261 -0.645356 9 C dzz 39 -0.618990 2 N s
191 0.621316 7 C pz 100 -0.604531 4 C pz
256 0.599633 9 C dxx 129 0.562894 5 C pz
214 -0.559190 8 C px 184 -0.548049 7 C s
Vector 167 Occ=0.000000D+00 E= 1.184464D+00
MO Center= 1.9D-01, -8.3D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.660094 10 N s 39 -10.554441 2 N s
275 10.433809 10 N s 184 -6.909031 7 C s
343 -6.404522 13 O s 97 6.199803 4 C s
215 5.991534 8 C py 304 -6.002999 11 O s
159 -5.751077 6 C s 126 5.240464 5 C s
Vector 168 Occ=0.000000D+00 E= 1.187371D+00
MO Center= 4.9D-01, -6.0D-01, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.380394 8 C py 242 -8.880627 9 C s
39 -7.246775 2 N s 184 -7.230924 7 C s
43 -6.278364 2 N s 372 -5.881152 14 O s
14 5.268385 1 O s 304 4.996011 11 O s
244 -4.074159 9 C py 271 3.732455 10 N s
Vector 169 Occ=0.000000D+00 E= 1.192797D+00
MO Center= -4.1D-01, 3.8D-02, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.237392 7 C s 130 16.644444 5 C s
159 -15.206915 6 C s 133 12.958126 5 C pz
131 12.618253 5 C px 101 11.732181 4 C s
190 -8.653819 7 C py 162 8.551909 6 C pz
242 -8.124026 9 C s 213 7.882816 8 C s
Vector 170 Occ=0.000000D+00 E= 1.197208D+00
MO Center= -6.6D-01, -9.2D-01, -6.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -0.909822 13 O px 342 0.851486 13 O pz
220 -0.844652 8 C pz 218 0.837005 8 C px
247 -0.818999 9 C px 249 0.787025 9 C pz
344 0.747357 13 O px 69 -0.729844 3 O px
346 -0.715231 13 O pz 276 -0.694076 10 N px
Vector 171 Occ=0.000000D+00 E= 1.199394D+00
MO Center= 4.7D-01, -1.7D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.355906 9 C s 213 -11.485732 8 C s
188 -10.987519 7 C s 97 -10.631469 4 C s
275 -10.228719 10 N s 39 -9.678576 2 N s
130 9.649339 5 C s 215 -8.353090 8 C py
155 -8.118021 6 C s 244 7.654378 9 C py
Vector 172 Occ=0.000000D+00 E= 1.214531D+00
MO Center= -1.7D+00, 5.9D-01, -1.9D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.722161 2 N px 46 -1.626644 2 N pz
11 1.066368 1 O px 15 -1.049723 1 O px
13 -1.003163 1 O pz 17 0.987978 1 O pz
73 -0.891545 3 O px 69 0.880750 3 O px
75 0.836629 3 O pz 71 -0.829367 3 O pz
Vector 173 Occ=0.000000D+00 E= 1.230106D+00
MO Center= -4.2D-01, -3.9D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.476864 5 C s 155 -9.107338 6 C s
97 -7.472400 4 C s 99 -6.534118 4 C py
184 6.114474 7 C s 343 5.144632 13 O s
128 -4.983239 5 C py 43 4.485995 2 N s
188 -4.194453 7 C s 130 4.090358 5 C s
Vector 174 Occ=0.000000D+00 E= 1.233390D+00
MO Center= 1.4D+00, -1.5D+00, 1.6D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.463664 10 N px 278 -1.379610 10 N pz
301 1.315768 11 O px 303 -1.234733 11 O pz
305 -1.058003 11 O px 307 0.994359 11 O pz
272 -0.778781 10 N px 274 0.744522 10 N pz
340 0.687504 13 O px 344 -0.686776 13 O px
Vector 175 Occ=0.000000D+00 E= 1.250220D+00
MO Center= -1.0D-01, -7.7D-01, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.557371 9 C s 343 9.982663 13 O s
97 -9.546692 4 C s 304 -9.009766 11 O s
213 -8.555542 8 C s 126 7.093787 5 C s
276 5.430408 10 N px 278 5.278147 10 N pz
277 5.195314 10 N py 100 -5.038686 4 C pz
Vector 176 Occ=0.000000D+00 E= 1.262164D+00
MO Center= -7.7D-01, 3.4D-01, -8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 19.452778 9 C s 155 -17.654443 6 C s
97 -14.934255 4 C s 126 13.366080 5 C s
72 12.299666 3 O s 45 9.003732 2 N py
184 9.001332 7 C s 14 -8.291791 1 O s
100 -7.464680 4 C pz 244 7.409094 9 C py
Vector 177 Occ=0.000000D+00 E= 1.266992D+00
MO Center= 1.5D+00, 6.1D-01, 1.6D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.276510 7 C px 191 -2.078903 7 C pz
218 -1.940397 8 C px 220 1.786704 8 C pz
369 1.561023 14 O px 102 -1.422642 4 C px
371 -1.411167 14 O pz 373 -1.317832 14 O px
104 1.275752 4 C pz 247 1.266184 9 C px
Vector 178 Occ=0.000000D+00 E= 1.268663D+00
MO Center= 3.7D-01, 8.1D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.120444 8 C s 184 -9.628285 7 C s
155 8.075855 6 C s 14 -7.960880 1 O s
215 7.127153 8 C py 43 5.710331 2 N s
242 -4.878730 9 C s 186 4.704071 7 C py
39 4.547618 2 N s 99 -4.467600 4 C py
Vector 179 Occ=0.000000D+00 E= 1.275703D+00
MO Center= -1.4D-02, -4.2D-01, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.363899 11 O s 343 -11.345383 13 O s
43 10.551354 2 N s 242 9.885557 9 C s
271 -8.715935 10 N s 14 -7.919518 1 O s
97 -7.598819 4 C s 277 -6.387093 10 N py
276 -5.992014 10 N px 215 -5.926515 8 C py
Vector 180 Occ=0.000000D+00 E= 1.279992D+00
MO Center= -5.3D-01, 7.2D-01, -6.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.173843 4 C px 104 -1.116746 4 C pz
98 -1.012907 4 C px 100 0.954202 4 C pz
141 -0.937972 5 C dxy 40 0.851274 2 N px
144 0.846755 5 C dyz 44 -0.840390 2 N px
42 -0.805533 2 N pz 46 0.800559 2 N pz
Vector 181 Occ=0.000000D+00 E= 1.296761D+00
MO Center= 8.0D-01, -7.3D-01, 9.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.953875 10 N s 130 10.330420 5 C s
159 -9.006921 6 C s 188 -7.847144 7 C s
14 7.277025 1 O s 300 7.196949 11 O s
101 7.012079 4 C s 133 6.602216 5 C pz
131 6.367790 5 C px 304 -6.350860 11 O s
Vector 182 Occ=0.000000D+00 E= 1.304145D+00
MO Center= -1.8D-01, 5.8D-01, -2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.304491 9 C s 155 -11.086903 6 C s
99 8.622160 4 C py 72 -8.078845 3 O s
126 -7.642366 5 C s 14 7.246502 1 O s
45 -6.703659 2 N py 244 5.494074 9 C py
186 5.326660 7 C py 97 -5.203597 4 C s
Vector 183 Occ=0.000000D+00 E= 1.327496D+00
MO Center= -1.7D-02, -5.3D-01, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.410982 8 C s 271 -11.140030 10 N s
343 8.956806 13 O s 245 -7.894965 9 C pz
215 -7.306688 8 C py 99 7.239826 4 C py
243 -7.180946 9 C px 275 -7.131970 10 N s
242 -7.076104 9 C s 188 6.230271 7 C s
Vector 184 Occ=0.000000D+00 E= 1.331612D+00
MO Center= -2.7D-01, 7.5D-01, -3.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 20.399394 9 C s 130 14.420938 5 C s
43 -12.244102 2 N s 97 -11.727032 4 C s
304 11.059048 11 O s 190 -10.634382 7 C py
188 -9.989640 7 C s 343 -9.758716 13 O s
101 8.533398 4 C s 131 8.531238 5 C px
Vector 185 Occ=0.000000D+00 E= 1.332109D+00
MO Center= 1.9D-01, -2.0D-01, 2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.560130 8 C px 220 -1.455406 8 C pz
189 -1.248725 7 C px 247 -1.252641 9 C px
102 1.212632 4 C px 214 -1.185709 8 C px
191 1.174545 7 C pz 216 1.170411 8 C pz
249 1.150129 9 C pz 104 -1.138735 4 C pz
Vector 186 Occ=0.000000D+00 E= 1.342606D+00
MO Center= 7.2D-02, -5.0D-02, 8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.778299 9 C s 184 14.888590 7 C s
275 -12.695653 10 N s 14 11.270293 1 O s
99 9.779866 4 C py 213 -8.732089 8 C s
45 -8.221310 2 N py 97 -8.053664 4 C s
244 8.082935 9 C py 215 -7.506581 8 C py
Vector 187 Occ=0.000000D+00 E= 1.354224D+00
MO Center= 4.8D-02, -2.0D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.142045 2 N s 72 -11.177880 3 O s
368 -9.843686 14 O s 242 -8.860383 9 C s
275 8.055384 10 N s 130 -7.227067 5 C s
188 6.775734 7 C s 190 6.248890 7 C py
304 -5.941983 11 O s 131 -5.833178 5 C px
Vector 188 Occ=0.000000D+00 E= 1.378864D+00
MO Center= -3.8D-01, -2.8D-01, -3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.826683 3 O s 126 7.183443 5 C s
215 7.032662 8 C py 343 -6.950308 13 O s
188 -6.514330 7 C s 159 -6.274804 6 C s
155 -6.236580 6 C s 43 -6.160586 2 N s
245 6.137964 9 C pz 130 5.859490 5 C s
Vector 189 Occ=0.000000D+00 E= 1.387777D+00
MO Center= 2.3D-01, 8.3D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.057501 6 C dxx 174 -1.061281 6 C dzz
261 -0.801597 9 C dzz 127 0.764702 5 C px
256 0.745841 9 C dxx 257 -0.746161 9 C dxy
129 -0.701520 5 C pz 216 0.697711 8 C pz
214 -0.665389 8 C px 156 -0.635813 6 C px
Vector 190 Occ=0.000000D+00 E= 1.397426D+00
MO Center= 9.9D-02, -7.2D-01, 1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 17.078944 10 N s 343 -9.847298 13 O s
213 -9.643259 8 C s 339 8.206947 13 O s
242 7.483114 9 C s 219 6.453603 8 C py
72 -6.213430 3 O s 184 -5.133412 7 C s
271 -5.135283 10 N s 304 -4.862430 11 O s
Vector 191 Occ=0.000000D+00 E= 1.403480D+00
MO Center= 2.4D-01, 5.7D-01, 2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.394444 6 C s 368 -8.866544 14 O s
43 7.369545 2 N s 242 -6.056530 9 C s
187 5.856383 7 C pz 184 5.766327 7 C s
216 -5.646308 8 C pz 99 -5.541367 4 C py
185 5.354618 7 C px 68 5.288602 3 O s
Vector 192 Occ=0.000000D+00 E= 1.416489D+00
MO Center= -4.0D-01, 2.3D-01, -4.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.103587 1 O s 45 -10.672986 2 N py
184 -10.043755 7 C s 72 -9.224350 3 O s
188 6.894820 7 C s 132 -5.266303 5 C py
159 5.256086 6 C s 97 5.141308 4 C s
215 4.927730 8 C py 248 -4.950556 9 C py
Vector 193 Occ=0.000000D+00 E= 1.425227D+00
MO Center= 1.5D-01, 8.3D-01, 8.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.432187 6 C dxy 173 -1.392783 6 C dyz
156 -1.185086 6 C px 158 1.107169 6 C pz
185 0.994342 7 C px 187 -0.933337 7 C pz
141 -0.880737 5 C dxy 260 0.816620 9 C dyz
257 -0.754388 9 C dxy 144 0.730651 5 C dyz
Vector 194 Occ=0.000000D+00 E= 1.435931D+00
MO Center= -1.2D-01, -2.3D-02, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.888608 2 N s 304 12.148711 11 O s
275 -10.857994 10 N s 72 -9.280253 3 O s
242 -8.479112 9 C s 68 8.225737 3 O s
188 7.795486 7 C s 159 7.194677 6 C s
184 7.001201 7 C s 300 -6.881558 11 O s
Vector 195 Occ=0.000000D+00 E= 1.443514D+00
MO Center= -1.0D+00, -3.6D-01, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.409269 13 O s 43 9.800116 2 N s
130 -8.739798 5 C s 304 -7.618138 11 O s
72 -7.434310 3 O s 190 7.064424 7 C py
159 6.440087 6 C s 101 -6.153562 4 C s
277 6.069666 10 N py 68 5.845736 3 O s
Vector 196 Occ=0.000000D+00 E= 1.446133D+00
MO Center= 1.9D-01, 2.2D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.862158 11 O s 126 9.647375 5 C s
242 -9.509840 9 C s 14 8.671709 1 O s
343 -8.064354 13 O s 155 -6.401107 6 C s
10 -6.011226 1 O s 45 -6.038419 2 N py
72 -5.975675 3 O s 278 -5.805766 10 N pz
Vector 197 Occ=0.000000D+00 E= 1.453444D+00
MO Center= 2.3D-01, -3.9D-03, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.086877 4 C dxy 199 1.069783 7 C dxy
231 -1.067273 8 C dyz 202 -1.060572 7 C dyz
115 -1.018791 4 C dyz 228 1.023130 8 C dxy
227 0.630593 8 C dxx 140 0.618579 5 C dxx
145 -0.606754 5 C dzz 232 -0.513212 8 C dzz
Vector 198 Occ=0.000000D+00 E= 1.462156D+00
MO Center= -5.8D-01, -9.2D-02, -6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.286316 8 C s 304 -11.108539 11 O s
14 10.498654 1 O s 275 9.957957 10 N s
242 -9.542886 9 C s 155 9.457090 6 C s
45 -9.057401 2 N py 130 -8.809890 5 C s
188 8.817151 7 C s 99 -8.530129 4 C py
Vector 199 Occ=0.000000D+00 E= 1.471126D+00
MO Center= -1.9D-01, 8.7D-01, -2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.184433 8 C s 275 -8.966201 10 N s
368 -7.713036 14 O s 99 6.840307 4 C py
245 -4.740229 9 C pz 304 4.631882 11 O s
155 4.496147 6 C s 243 -4.096328 9 C px
244 3.971935 9 C py 159 3.894730 6 C s
Vector 200 Occ=0.000000D+00 E= 1.510298D+00
MO Center= -4.3D-02, -3.5D-01, -1.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.081972 8 C dxy 231 -0.928962 8 C dyz
141 -0.908299 5 C dxy 144 0.833705 5 C dyz
111 -0.683266 4 C dxx 116 0.642948 4 C dzz
286 0.583995 10 N dxy 115 0.553866 4 C dyz
232 0.538386 8 C dzz 289 -0.519805 10 N dyz
Vector 201 Occ=0.000000D+00 E= 1.513507D+00
MO Center= 1.5D-01, -6.1D-02, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 19.338296 8 C s 97 -13.042966 4 C s
184 -12.454251 7 C s 126 9.420087 5 C s
343 8.960468 13 O s 300 7.892367 11 O s
304 -7.813156 11 O s 242 7.433574 9 C s
155 -7.090084 6 C s 72 -7.004151 3 O s
Vector 202 Occ=0.000000D+00 E= 1.530412D+00
MO Center= 7.5D-02, 7.5D-01, 9.3D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.761687 4 C s 242 -14.579622 9 C s
99 -12.308330 4 C py 244 -8.091853 9 C py
130 5.862885 5 C s 41 5.483637 2 N py
126 5.297647 5 C s 10 -4.649817 1 O s
68 4.415512 3 O s 248 -4.435809 9 C py
Vector 203 Occ=0.000000D+00 E= 1.543572D+00
MO Center= -7.4D-02, 1.5D+00, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.951829 5 C s 99 -13.155729 4 C py
97 -11.924782 4 C s 128 -9.182079 5 C py
242 -8.978524 9 C s 213 5.566053 8 C s
215 5.406818 8 C py 244 -5.116674 9 C py
184 -5.031743 7 C s 127 -4.711329 5 C px
Vector 204 Occ=0.000000D+00 E= 1.554326D+00
MO Center= 5.9D-02, 1.1D+00, -4.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 23.899355 9 C s 97 -17.146046 4 C s
184 -15.738973 7 C s 155 11.856687 6 C s
213 -11.119750 8 C s 216 7.859453 8 C pz
214 7.557414 8 C px 244 6.002787 9 C py
43 5.783157 2 N s 100 -4.718498 4 C pz
Vector 205 Occ=0.000000D+00 E= 1.571149D+00
MO Center= 4.8D-01, 2.3D-01, 4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -16.646304 9 C s 213 15.464348 8 C s
216 -12.047417 8 C pz 97 -11.717003 4 C s
214 -11.288500 8 C px 126 9.841490 5 C s
368 -8.602021 14 O s 186 -8.051181 7 C py
300 -6.918898 11 O s 273 6.601898 10 N py
Vector 206 Occ=0.000000D+00 E= 1.617770D+00
MO Center= 1.6D-01, 3.9D-01, 1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 26.111074 4 C s 242 -23.420358 9 C s
213 18.687984 8 C s 155 10.327824 6 C s
126 -7.673839 5 C s 244 -7.505739 9 C py
184 -6.444151 7 C s 93 -4.489898 4 C s
216 -4.434755 8 C pz 238 4.235453 9 C s
Vector 207 Occ=0.000000D+00 E= 1.619169D+00
MO Center= -6.1D-01, -1.1D-01, -6.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.400218 9 C dxy 260 -1.376984 9 C dyz
116 0.942151 4 C dzz 141 -0.862867 5 C dxy
111 -0.846614 4 C dxx 228 -0.803953 8 C dxy
98 -0.719891 4 C px 231 0.709436 8 C dyz
158 0.699453 6 C pz 144 0.692890 5 C dyz
Vector 208 Occ=0.000000D+00 E= 1.624796D+00
MO Center= 2.6D-01, 4.5D-01, 2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.648309 8 C s 186 11.755499 7 C py
215 10.606369 8 C py 275 -9.131803 10 N s
242 -8.614455 9 C s 126 8.524155 5 C s
99 -7.335901 4 C py 155 -7.055331 6 C s
184 -6.311648 7 C s 214 6.145815 8 C px
Vector 209 Occ=0.000000D+00 E= 1.635785D+00
MO Center= -1.1D+00, 1.5D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.704419 4 C dxy 115 -0.688140 4 C dyz
28 -0.569195 1 O dyz 83 0.564689 3 O dxy
25 0.537001 1 O dxy 144 -0.501726 5 C dyz
86 -0.491789 3 O dyz 261 0.465006 9 C dzz
141 0.459935 5 C dxy 256 -0.448562 9 C dxx
Vector 210 Occ=0.000000D+00 E= 1.644812D+00
MO Center= 7.3D-01, 5.1D-01, 7.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.530716 7 C s 155 -14.211044 6 C s
213 -10.275319 8 C s 99 10.093311 4 C py
215 -8.746728 8 C py 97 -8.697211 4 C s
214 -7.660751 8 C px 186 -7.614665 7 C py
216 -7.308264 8 C pz 245 -7.322931 9 C pz
Vector 211 Occ=0.000000D+00 E= 1.649361D+00
MO Center= -2.9D-01, 8.9D-02, -3.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.361741 4 C dxy 115 -1.260405 4 C dyz
140 0.807810 5 C dxx 145 -0.775987 5 C dzz
257 0.658909 9 C dxy 261 0.581788 9 C dzz
260 -0.526970 9 C dyz 256 -0.513888 9 C dxx
169 0.477684 6 C dxx 144 -0.473825 5 C dyz
Vector 212 Occ=0.000000D+00 E= 1.662410D+00
MO Center= 2.3D-01, 3.0D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -22.786496 6 C s 242 21.364840 9 C s
126 21.089287 5 C s 184 17.474021 7 C s
97 -15.391512 4 C s 213 -13.646853 8 C s
39 -5.831986 2 N s 157 5.823205 6 C py
372 -5.438634 14 O s 186 5.351903 7 C py
Vector 213 Occ=0.000000D+00 E= 1.695790D+00
MO Center= -1.5D-01, 3.0D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.313324 5 C s 155 -12.905295 6 C s
216 7.776978 8 C pz 214 7.327366 8 C px
245 6.894545 9 C pz 243 6.473825 9 C px
213 -6.009119 8 C s 99 -5.913045 4 C py
273 -5.096892 10 N py 39 -5.063422 2 N s
Vector 214 Occ=0.000000D+00 E= 1.714623D+00
MO Center= -7.1D-01, -3.1D-01, -7.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.944045 2 N s 271 -5.283358 10 N s
216 5.187204 8 C pz 186 4.975267 7 C py
214 4.953015 8 C px 242 4.235468 9 C s
368 3.976788 14 O s 100 3.772170 4 C pz
155 -3.639054 6 C s 244 -3.560109 9 C py
Vector 215 Occ=0.000000D+00 E= 1.730299D+00
MO Center= 5.6D-01, 7.2D-01, 5.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.673410 8 C s 271 -7.217658 10 N s
215 -7.106179 8 C py 188 6.033739 7 C s
128 5.576455 5 C py 133 -5.591465 5 C pz
130 -5.352262 5 C s 242 -5.288788 9 C s
131 -5.152638 5 C px 99 5.120983 4 C py
Vector 216 Occ=0.000000D+00 E= 1.741951D+00
MO Center= -2.9D-01, -1.1D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.030238 10 N s 184 6.661937 7 C s
215 -5.595111 8 C py 213 -5.004640 8 C s
187 -3.074728 7 C pz 185 -2.940917 7 C px
248 2.744676 9 C py 244 2.726960 9 C py
304 2.691734 11 O s 368 2.536037 14 O s
Vector 217 Occ=0.000000D+00 E= 1.744103D+00
MO Center= 4.5D-01, -8.3D-01, 5.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.018356 7 C dxy 232 -0.964492 8 C dzz
202 -0.955122 7 C dyz 227 0.954479 8 C dxx
112 -0.846413 4 C dxy 115 0.834291 4 C dyz
170 0.768182 6 C dxy 144 0.755178 5 C dyz
141 -0.730314 5 C dxy 256 0.725424 9 C dxx
Vector 218 Occ=0.000000D+00 E= 1.774531D+00
MO Center= 7.4D-01, -1.8D-01, 8.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.416907 9 C s 273 -5.740673 10 N py
339 -5.228274 13 O s 216 3.942473 8 C pz
99 3.556361 4 C py 214 3.497605 8 C px
275 -3.387122 10 N s 128 2.931408 5 C py
213 -2.917456 8 C s 39 2.778788 2 N s
Vector 219 Occ=0.000000D+00 E= 1.811220D+00
MO Center= 3.7D-01, 2.4D-01, 3.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.614273 9 C s 213 4.574492 8 C s
39 -3.972734 2 N s 271 -2.996504 10 N s
300 -2.899591 11 O s 130 -2.534823 5 C s
188 2.503420 7 C s 339 2.441470 13 O s
274 2.356378 10 N pz 155 2.297884 6 C s
Vector 220 Occ=0.000000D+00 E= 1.818770D+00
MO Center= -1.3D+00, 4.4D-01, -1.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.160035 4 C dzz 111 1.149234 4 C dxx
260 0.951367 9 C dyz 257 -0.929426 9 C dxy
40 0.924669 2 N px 42 -0.864798 2 N pz
141 0.727042 5 C dxy 53 0.616854 2 N dxx
58 -0.614133 2 N dzz 144 -0.604655 5 C dyz
Vector 221 Occ=0.000000D+00 E= 1.857934D+00
MO Center= -2.2D-01, 6.2D-01, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.763115 2 N s 97 -5.075708 4 C s
389 -4.038650 15 H s 42 3.696915 2 N pz
213 -3.709600 8 C s 98 3.515640 4 C px
100 3.511866 4 C pz 40 3.346520 2 N px
186 -3.193820 7 C py 271 3.029472 10 N s
Vector 222 Occ=0.000000D+00 E= 1.872200D+00
MO Center= 9.2D-01, -2.7D-01, 1.0D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.517426 7 C dxy 202 -1.455221 7 C dyz
231 -1.329772 8 C dyz 228 1.319010 8 C dxy
112 -1.167711 4 C dxy 115 1.139208 4 C dyz
257 -0.844955 9 C dxy 144 0.796091 5 C dyz
141 -0.735962 5 C dxy 174 0.737298 6 C dzz
Vector 223 Occ=0.000000D+00 E= 1.882679D+00
MO Center= -1.6D-01, -2.1D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.672774 10 N s 184 6.563614 7 C s
215 -5.128190 8 C py 273 -4.347624 10 N py
130 3.829865 5 C s 216 3.532927 8 C pz
188 -3.308736 7 C s 187 -2.937863 7 C pz
214 2.861830 8 C px 186 2.657903 7 C py
Vector 224 Occ=0.000000D+00 E= 1.919480D+00
MO Center= -1.6D-01, 3.3D-01, -2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.206856 10 N s 39 -6.454595 2 N s
216 -6.451335 8 C pz 100 -6.113025 4 C pz
186 -5.763754 7 C py 215 5.637860 8 C py
214 -5.561871 8 C px 273 5.576945 10 N py
98 -5.376521 4 C px 126 4.942143 5 C s
Vector 225 Occ=0.000000D+00 E= 1.964833D+00
MO Center= 5.0D-01, -4.5D-01, 5.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 8.367939 7 C py 215 7.138422 8 C py
214 5.969248 8 C px 216 5.662109 8 C pz
99 -5.469514 4 C py 97 -5.264793 4 C s
242 5.055505 9 C s 128 -4.268191 5 C py
245 3.645990 9 C pz 274 -3.615255 10 N pz
Vector 226 Occ=0.000000D+00 E= 2.001825D+00
MO Center= -1.1D+00, 3.4D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.221566 2 N s 271 7.352531 10 N s
273 4.380383 10 N py 99 4.210521 4 C py
41 -4.157075 2 N py 126 -3.893507 5 C s
68 -3.758178 3 O s 216 -3.509082 8 C pz
43 -3.457682 2 N s 214 -3.130832 8 C px
Vector 227 Occ=0.000000D+00 E= 2.020128D+00
MO Center= -1.5D+00, 7.2D-02, -1.6D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.693816 9 C s 39 -12.440747 2 N s
99 7.293959 4 C py 41 -6.053481 2 N py
10 4.697960 1 O s 213 -4.509128 8 C s
216 4.494022 8 C pz 214 4.347021 8 C px
43 4.113069 2 N s 271 -3.949425 10 N s
Vector 228 Occ=0.000000D+00 E= 2.037433D+00
MO Center= 4.0D-02, -1.8D-01, 6.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 20.499962 9 C s 213 -9.443694 8 C s
97 -7.861085 4 C s 99 7.267994 4 C py
271 6.594374 10 N s 216 6.372748 8 C pz
214 6.021801 8 C px 244 5.512460 9 C py
41 -4.176897 2 N py 100 -3.177750 4 C pz
Vector 229 Occ=0.000000D+00 E= 2.054491D+00
MO Center= -6.0D-02, -1.2D-01, -5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -13.626166 10 N s 39 13.364169 2 N s
215 -7.580501 8 C py 98 5.102063 4 C px
100 4.992116 4 C pz 273 -4.976373 10 N py
99 4.530402 4 C py 130 -4.160339 5 C s
126 -3.869589 5 C s 188 3.688180 7 C s
Vector 230 Occ=0.000000D+00 E= 2.089564D+00
MO Center= 1.4D+00, -3.3D-01, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -0.896685 7 C dzz 198 0.854917 7 C dxx
382 0.826999 14 O dxx 387 -0.812535 14 O dzz
369 -0.709411 14 O px 272 0.682969 10 N px
274 -0.661704 10 N pz 371 0.663891 14 O pz
218 0.612134 8 C px 276 -0.613508 10 N px
Vector 231 Occ=0.000000D+00 E= 2.105335D+00
MO Center= 9.1D-02, -1.9D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.492957 10 N s 39 -10.359156 2 N s
242 -9.954201 9 C s 215 7.033057 8 C py
216 -6.124207 8 C pz 273 5.382016 10 N py
97 5.216632 4 C s 214 -5.126778 8 C px
99 -4.926474 4 C py 244 -4.912372 9 C py
Vector 232 Occ=0.000000D+00 E= 2.117812D+00
MO Center= -5.5D-01, 9.7D-02, -5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.145474 10 N s 213 4.816660 8 C s
242 -3.901340 9 C s 215 3.790766 8 C py
322 3.385569 12 H s 259 3.125977 9 C dyy
372 -2.659776 14 O s 230 -2.588319 8 C dyy
142 2.502827 5 C dxz 99 -2.401244 4 C py
Vector 233 Occ=0.000000D+00 E= 2.181486D+00
MO Center= -5.5D-01, 8.3D-01, -6.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.465334 9 C s 39 -4.355641 2 N s
99 4.342570 4 C py 155 -3.818322 6 C s
130 -2.970830 5 C s 244 2.660508 9 C py
97 -2.578365 4 C s 271 -2.573029 10 N s
142 -2.424719 5 C dxz 114 2.234361 4 C dyy
Vector 234 Occ=0.000000D+00 E= 2.184103D+00
MO Center= 1.4D+00, -5.9D-01, 1.5D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.077897 14 O dxy 386 -0.948877 14 O dyz
286 -0.887167 10 N dxy 289 0.849888 10 N dyz
228 -0.744564 8 C dxy 357 0.742207 13 O dyz
354 -0.733572 13 O dxy 327 0.644953 12 H px
231 0.616262 8 C dyz 329 -0.614322 12 H pz
Vector 235 Occ=0.000000D+00 E= 2.210731D+00
MO Center= -1.9D+00, 6.4D-01, -2.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.110616 1 O dxy 83 -1.039300 3 O dxy
28 -1.026236 1 O dyz 86 0.989992 3 O dyz
53 -0.949561 2 N dxx 58 0.952277 2 N dzz
102 0.761037 4 C px 104 -0.721751 4 C pz
44 -0.684599 2 N px 40 0.653234 2 N px
Vector 236 Occ=0.000000D+00 E= 2.211625D+00
MO Center= 8.9D-01, -4.4D-01, 9.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.975273 10 N s 184 -4.940100 7 C s
201 4.706498 7 C dyy 215 3.841718 8 C py
209 -3.357803 8 C s 242 2.976075 9 C s
130 2.871459 5 C s 144 2.872752 5 C dyz
267 -2.875342 10 N s 141 2.797147 5 C dxy
Vector 237 Occ=0.000000D+00 E= 2.229104D+00
MO Center= 1.4D+00, -9.1D-01, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.131132 8 C dxy 231 -1.025787 8 C dyz
198 0.851815 7 C dxx 203 -0.842133 7 C dzz
290 0.835548 10 N dzz 285 -0.799753 10 N dxx
314 -0.725149 11 O dxx 369 -0.717226 14 O px
371 0.676077 14 O pz 319 0.671760 11 O dzz
Vector 238 Occ=0.000000D+00 E= 2.291068D+00
MO Center= 3.1D-02, -1.0D-01, 4.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 9.269551 16 H s 259 -7.242101 9 C dyy
257 -5.756191 9 C dxy 113 5.494952 4 C dxz
238 -5.108147 9 C s 260 -4.963482 9 C dyz
43 4.431677 2 N s 97 -4.431051 4 C s
242 4.091209 9 C s 116 3.944832 4 C dzz
Vector 239 Occ=0.000000D+00 E= 2.339728D+00
MO Center= 2.7D-01, 5.8D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.662831 15 H s 39 -3.965865 2 N s
113 3.940223 4 C dxz 184 -3.651080 7 C s
143 -3.627867 5 C dyy 43 3.577377 2 N s
97 -3.512314 4 C s 271 -3.483500 10 N s
372 3.364927 14 O s 144 3.232531 5 C dyz
Vector 240 Occ=0.000000D+00 E= 2.346421D+00
MO Center= -1.7D-01, -7.6D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.192965 2 N dxy 57 -1.132410 2 N dyz
289 -1.023625 10 N dyz 286 0.988967 10 N dxy
354 0.881234 13 O dxy 357 -0.869334 13 O dyz
86 -0.613950 3 O dyz 83 0.583861 3 O dxy
285 0.574376 10 N dxx 25 0.554799 1 O dxy
Vector 241 Occ=0.000000D+00 E= 2.385952D+00
MO Center= -5.9D-01, -1.4D-01, -6.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.489795 2 N dxy 57 -1.396630 2 N dyz
112 -1.017050 4 C dxy 115 0.966240 4 C dyz
199 0.762538 7 C dxy 202 -0.737745 7 C dyz
25 0.733476 1 O dxy 289 0.690388 10 N dyz
354 -0.681935 13 O dxy 86 -0.661370 3 O dyz
Vector 242 Occ=0.000000D+00 E= 2.390271D+00
MO Center= -7.3D-02, -1.3D-01, -6.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.443308 10 N s 300 -5.038455 11 O s
39 -4.351586 2 N s 322 4.322936 12 H s
242 -4.082098 9 C s 372 -3.451801 14 O s
99 -3.005604 4 C py 273 2.917364 10 N py
399 -2.784004 16 H s 304 -2.544071 11 O s
Vector 243 Occ=0.000000D+00 E= 2.492606D+00
MO Center= 7.7D-01, 4.3D-02, 8.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.136180 14 O s 271 -6.697454 10 N s
39 -6.336499 2 N s 184 -6.105053 7 C s
242 5.075817 9 C s 186 4.754553 7 C py
216 4.602585 8 C pz 214 4.557315 8 C px
322 -4.288408 12 H s 370 -3.265230 14 O py
Vector 244 Occ=0.000000D+00 E= 2.544640D+00
MO Center= 9.0D-01, -5.2D-01, 1.0D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.444864 11 O s 271 -4.938308 10 N s
230 3.803273 8 C dyy 328 3.576118 12 H py
130 3.511799 5 C s 273 -3.446107 10 N py
188 -3.422171 7 C s 399 3.175578 16 H s
231 -3.056888 8 C dyz 215 -3.001494 8 C py
Vector 245 Occ=0.000000D+00 E= 2.568165D+00
MO Center= 1.3D+00, -1.1D+00, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.794410 11 O s 275 4.641597 10 N s
215 3.768498 8 C py 274 -3.717330 10 N pz
272 -3.369705 10 N px 303 -3.135936 11 O pz
301 -2.978276 11 O px 304 -2.983393 11 O s
97 -2.948676 4 C s 186 2.944945 7 C py
Vector 246 Occ=0.000000D+00 E= 2.624728D+00
MO Center= 5.4D-01, 1.4D-01, 5.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 10.629349 14 O s 187 -3.895743 7 C pz
185 -3.496674 7 C px 10 3.415539 1 O s
275 3.209769 10 N s 97 3.156666 4 C s
216 2.949758 8 C pz 213 -2.920955 8 C s
180 -2.866070 7 C s 209 2.822078 8 C s
Vector 247 Occ=0.000000D+00 E= 2.631230D+00
MO Center= -1.4D+00, 3.8D-01, -1.5D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.727543 2 N s 10 -6.548161 1 O s
68 -5.513656 3 O s 43 -4.823112 2 N s
368 4.693086 14 O s 12 3.193594 1 O py
70 -2.844163 3 O py 300 2.760049 11 O s
242 2.646782 9 C s 339 -2.499684 13 O s
Vector 248 Occ=0.000000D+00 E= 2.659400D+00
MO Center= -4.1D-01, -1.5D+00, -2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.217159 13 O s 68 -6.545759 3 O s
41 -5.253934 2 N py 271 -4.661203 10 N s
273 4.567291 10 N py 99 4.461954 4 C py
341 3.959792 13 O py 10 3.269057 1 O s
214 -3.267914 8 C px 216 -3.241866 8 C pz
Vector 249 Occ=0.000000D+00 E= 2.667004D+00
MO Center= 6.4D-02, -8.7D-01, 1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -4.958788 10 N s 242 4.880164 9 C s
368 4.742317 14 O s 10 4.421354 1 O s
339 -4.337527 13 O s 41 -4.270400 2 N py
99 3.772069 4 C py 130 3.591089 5 C s
322 -3.561983 12 H s 68 -3.504749 3 O s
Vector 250 Occ=0.000000D+00 E= 2.695492D+00
MO Center= -5.9D-01, -5.6D-02, -6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.695202 9 C s 368 -6.245786 14 O s
41 -6.093912 2 N py 68 -5.381980 3 O s
10 5.296808 1 O s 99 4.761174 4 C py
339 -4.546328 13 O s 244 3.231612 9 C py
14 3.108771 1 O s 45 -3.039291 2 N py
Vector 251 Occ=0.000000D+00 E= 2.735094D+00
MO Center= 1.4D-01, 6.0D-01, 9.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.471209 9 C px 181 0.467831 7 C px
210 0.465608 8 C px 94 0.441696 4 C px
183 -0.443377 7 C pz 212 -0.427469 8 C pz
241 -0.426570 9 C pz 96 -0.411482 4 C pz
235 -0.410986 9 C px 177 -0.396721 7 C px
Vector 252 Occ=0.000000D+00 E= 2.756438D+00
MO Center= -1.4D-01, 3.7D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.373866 10 N s 399 4.351695 16 H s
115 -4.072953 4 C dyz 188 3.919053 7 C s
112 -3.892446 4 C dxy 130 -3.831379 5 C s
322 3.679687 12 H s 271 3.553179 10 N s
231 -3.394554 8 C dyz 41 -3.374081 2 N py
Vector 253 Occ=0.000000D+00 E= 2.786879D+00
MO Center= 1.5D+00, -7.5D-02, 1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.281286 12 H s 300 -4.397710 11 O s
213 -3.628893 8 C s 186 -3.558777 7 C py
339 3.233245 13 O s 214 -3.159123 8 C px
273 3.139450 10 N py 216 -3.067084 8 C pz
215 -3.041326 8 C py 368 -3.005518 14 O s
Vector 254 Occ=0.000000D+00 E= 2.835453D+00
MO Center= -1.7D+00, 4.2D-01, -1.8D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.197167 2 N s 39 5.386326 2 N s
213 4.091446 8 C s 126 -4.024597 5 C s
271 -3.942066 10 N s 114 -3.722964 4 C dyy
14 -3.613224 1 O s 155 3.419349 6 C s
368 -3.214595 14 O s 72 -3.142869 3 O s
Vector 255 Occ=0.000000D+00 E= 2.896601D+00
MO Center= 4.4D-01, -2.5D-01, 4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.794824 9 C s 271 4.613050 10 N s
275 4.630859 10 N s 322 4.252320 12 H s
242 -3.864779 9 C s 273 3.821790 10 N py
229 -3.734862 8 C dxz 130 -3.519247 5 C s
188 3.449091 7 C s 304 -3.285524 11 O s
Vector 256 Occ=0.000000D+00 E= 2.932409D+00
MO Center= 1.4D+00, -1.1D+00, 1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.193803 14 O s 271 -4.581726 10 N s
328 -4.111935 12 H py 186 3.581440 7 C py
242 3.517290 9 C s 300 -3.419805 11 O s
188 3.265026 7 C s 130 -3.182813 5 C s
159 2.990403 6 C s 155 -2.824082 6 C s
Vector 257 Occ=0.000000D+00 E= 2.948661D+00
MO Center= 2.4D-02, 1.1D+00, -8.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.934006 5 C px 125 -0.877223 5 C pz
119 -0.687776 5 C px 121 0.647076 5 C pz
210 -0.547388 8 C px 212 0.515218 8 C pz
112 -0.506797 4 C dxy 181 -0.508330 7 C px
115 0.495460 4 C dyz 183 0.478923 7 C pz
Vector 258 Occ=0.000000D+00 E= 2.951980D+00
MO Center= -3.5D-01, 5.0D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.930553 4 C px 96 -0.874391 4 C pz
90 -0.665815 4 C px 210 -0.667653 8 C px
212 0.628915 8 C pz 92 0.625192 4 C pz
123 -0.467141 5 C px 206 0.468864 8 C px
125 0.441046 5 C pz 208 -0.441225 8 C pz
Vector 259 Occ=0.000000D+00 E= 2.991195D+00
MO Center= 1.4D-01, 2.7D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.934613 9 C px 241 -0.878902 9 C pz
181 -0.682910 7 C px 235 -0.649852 9 C px
183 0.643740 7 C pz 237 0.610880 9 C pz
152 0.486345 6 C px 177 0.467301 7 C px
154 -0.457277 6 C pz 179 -0.440193 7 C pz
Vector 260 Occ=0.000000D+00 E= 3.002338D+00
MO Center= 6.8D-01, 5.8D-01, 6.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -0.735620 8 C px 181 0.727861 7 C px
152 0.691345 6 C px 212 0.691103 8 C pz
183 -0.687185 7 C pz 154 -0.650291 6 C pz
199 -0.592685 7 C dxy 202 0.515731 7 C dyz
206 0.517378 8 C px 177 -0.506184 7 C px
Vector 261 Occ=0.000000D+00 E= 3.035017D+00
MO Center= 1.5D+00, -3.1D-02, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 7.216459 12 H s 321 -4.248681 12 H s
275 -3.666861 10 N s 278 -2.916331 10 N pz
184 -2.804860 7 C s 220 2.757417 8 C pz
276 -2.684107 10 N px 130 -2.565909 5 C s
159 2.455496 6 C s 218 2.429173 8 C px
Vector 262 Occ=0.000000D+00 E= 3.122809D+00
MO Center= -3.2D-01, 1.1D+00, -4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.260725 5 C s 389 4.910534 15 H s
128 -3.740843 5 C py 343 3.582717 13 O s
399 -3.577344 16 H s 122 -3.447552 5 C s
242 -3.404495 9 C s 213 3.381719 8 C s
244 -3.381812 9 C py 215 3.267762 8 C py
Vector 263 Occ=0.000000D+00 E= 3.156672D+00
MO Center= 4.4D-01, 4.2D-01, 4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.170182 9 C s 213 -4.893464 8 C s
72 -4.259986 3 O s 45 -3.790051 2 N py
275 -3.270646 10 N s 244 2.734264 9 C py
215 -2.573978 8 C py 399 2.460434 16 H s
14 2.437020 1 O s 271 -2.206417 10 N s
Vector 264 Occ=0.000000D+00 E= 3.188661D+00
MO Center= 1.2D-01, 7.3D-01, 6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.655312 6 C px 154 -0.617029 6 C pz
257 -0.610154 9 C dxy 260 0.601773 9 C dyz
181 -0.564788 7 C px 239 -0.552186 9 C px
123 -0.544361 5 C px 183 0.531623 7 C pz
218 0.530285 8 C px 102 0.522048 4 C px
Vector 265 Occ=0.000000D+00 E= 3.226336D+00
MO Center= 9.9D-03, 7.1D-01, -5.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.604194 4 C dxy 109 -0.552188 4 C dyz
112 -0.492645 4 C dxy 251 -0.460120 9 C dxy
115 0.448102 4 C dyz 193 0.425177 7 C dxy
196 -0.407466 7 C dyz 134 -0.393638 5 C dxx
255 -0.383254 9 C dzz 139 0.378523 5 C dzz
Vector 266 Occ=0.000000D+00 E= 3.260309D+00
MO Center= -3.6D-01, 3.3D-01, -4.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.505433 9 C s 97 -6.015270 4 C s
213 -5.949272 8 C s 126 5.554418 5 C s
43 5.240863 2 N s 184 3.829863 7 C s
244 3.612090 9 C py 72 -3.446834 3 O s
275 3.249555 10 N s 14 -2.947091 1 O s
Vector 267 Occ=0.000000D+00 E= 3.272801D+00
MO Center= 2.6D-01, 7.0D-01, 2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.454284 6 C px 135 0.434887 5 C dxy
154 -0.426647 6 C pz 164 0.399324 6 C dxy
167 -0.391491 6 C dyz 138 -0.374007 5 C dyz
254 0.362347 9 C dyz 197 -0.356502 7 C dzz
192 0.330057 7 C dxx 251 -0.330373 9 C dxy
Vector 268 Occ=0.000000D+00 E= 3.309840D+00
MO Center= 8.9D-01, -5.7D-01, 1.0D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.273203 10 N s 304 -7.723185 11 O s
213 6.246702 8 C s 300 6.232239 11 O s
368 -6.170610 14 O s 242 -5.396731 9 C s
184 -4.686509 7 C s 215 4.168373 8 C py
14 -3.720765 1 O s 244 -3.736421 9 C py
Vector 269 Occ=0.000000D+00 E= 3.361694D+00
MO Center= 1.3D-01, -1.5D+00, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.044220 13 O s 339 -9.571358 13 O s
43 9.169555 2 N s 304 -7.551056 11 O s
68 5.827043 3 O s 72 -5.854498 3 O s
130 -5.700373 5 C s 277 5.524919 10 N py
190 5.087926 7 C py 159 5.025236 6 C s
Vector 270 Occ=0.000000D+00 E= 3.376204D+00
MO Center= -7.7D-01, -5.8D-01, -7.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.429236 3 O s 68 -8.953318 3 O s
242 6.893412 9 C s 304 -6.621285 11 O s
300 5.966081 11 O s 43 -5.718020 2 N s
45 5.072163 2 N py 213 -4.890351 8 C s
97 -4.713472 4 C s 188 -4.512112 7 C s
Vector 271 Occ=0.000000D+00 E= 3.386540D+00
MO Center= -1.2D+00, 1.1D+00, -1.4D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.683041 1 O s 10 -11.261995 1 O s
45 -8.691490 2 N py 43 -7.664865 2 N s
304 -6.948647 11 O s 72 -6.261620 3 O s
300 5.700568 11 O s 126 4.519231 5 C s
68 3.783083 3 O s 104 -3.539641 4 C pz
Vector 272 Occ=0.000000D+00 E= 3.418439D+00
MO Center= -1.5D-02, -1.6D-01, -3.8D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.289840 13 O s 275 -8.441577 10 N s
242 7.892176 9 C s 339 -7.695993 13 O s
159 5.045545 6 C s 72 5.012870 3 O s
130 -4.898922 5 C s 219 -4.390992 8 C py
68 -3.922909 3 O s 277 3.714576 10 N py
Vector 273 Occ=0.000000D+00 E= 3.430274D+00
MO Center= -1.0D-01, 7.3D-01, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.763760 9 C dxy 254 -0.726324 9 C dyz
112 0.676220 4 C dxy 115 -0.629779 4 C dyz
145 -0.524178 5 C dzz 135 0.500970 5 C dxy
260 0.474895 9 C dyz 140 0.472196 5 C dxx
257 -0.470949 9 C dxy 138 -0.410430 5 C dyz
Vector 274 Occ=0.000000D+00 E= 3.433592D+00
MO Center= 3.9D-01, 2.3D-01, 3.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.223014 14 O s 304 -6.405280 11 O s
300 6.108180 11 O s 242 5.997828 9 C s
130 -5.218526 5 C s 72 -4.473886 3 O s
188 4.255002 7 C s 275 3.986023 10 N s
155 -3.914572 6 C s 216 3.362028 8 C pz
Vector 275 Occ=0.000000D+00 E= 3.457027D+00
MO Center= -2.1D-01, 9.5D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.547725 4 C s 43 -6.397395 2 N s
242 -4.715347 9 C s 72 3.992132 3 O s
126 -3.738892 5 C s 389 -3.445345 15 H s
93 -3.398597 4 C s 68 -3.105748 3 O s
213 3.102570 8 C s 100 2.982797 4 C pz
Vector 276 Occ=0.000000D+00 E= 3.460500D+00
MO Center= -3.4D-01, 5.0D-01, -4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.580578 5 C s 188 -4.240771 7 C s
133 3.962195 5 C pz 43 -3.923504 2 N s
131 3.791241 5 C px 14 3.578711 1 O s
159 -3.234217 6 C s 101 3.092782 4 C s
104 -2.721636 4 C pz 242 2.706753 9 C s
Vector 277 Occ=0.000000D+00 E= 3.485199D+00
MO Center= 3.3D-01, 9.1D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.755004 7 C dxy 196 -0.733939 7 C dyz
199 -0.577523 7 C dxy 202 0.553353 7 C dyz
138 -0.534178 5 C dyz 135 0.504138 5 C dxy
225 0.486093 8 C dyz 222 -0.470228 8 C dxy
98 -0.438678 4 C px 243 0.430953 9 C px
Vector 278 Occ=0.000000D+00 E= 3.501408D+00
MO Center= 3.7D-01, 6.2D-01, 3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 -0.532876 7 C dzz 164 0.507849 6 C dxy
199 0.509350 7 C dxy 250 0.503739 9 C dxx
255 -0.502347 9 C dzz 192 0.495471 7 C dxx
203 0.490826 7 C dzz 198 -0.448658 7 C dxx
193 -0.443665 7 C dxy 167 -0.423787 6 C dyz
Vector 279 Occ=0.000000D+00 E= 3.522378D+00
MO Center= 6.5D-01, 9.7D-01, 6.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.133592 14 O s 43 4.155898 2 N s
300 3.427340 11 O s 304 -3.367511 11 O s
242 2.853062 9 C s 130 -2.578495 5 C s
187 -2.513484 7 C pz 188 2.353074 7 C s
185 -2.281563 7 C px 10 2.265910 1 O s
Vector 280 Occ=0.000000D+00 E= 3.532390D+00
MO Center= 2.8D-01, 8.5D-01, 2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.693654 5 C dxy 138 -0.653994 5 C dyz
141 -0.519163 5 C dxy 192 -0.516347 7 C dxx
144 0.498649 5 C dyz 197 0.483647 7 C dzz
222 0.472004 8 C dxy 228 -0.429717 8 C dxy
202 -0.408991 7 C dyz 225 -0.398457 8 C dyz
Vector 281 Occ=0.000000D+00 E= 3.559735D+00
MO Center= 3.1D-01, 4.7D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.632219 9 C s 155 -8.956274 6 C s
275 -5.496021 10 N s 99 4.334556 4 C py
339 -3.879432 13 O s 129 3.525674 5 C pz
368 3.498881 14 O s 127 3.325184 5 C px
151 3.203425 6 C s 238 -3.213441 9 C s
Vector 282 Occ=0.000000D+00 E= 3.567806D+00
MO Center= 3.7D-01, 4.0D-01, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.670824 9 C s 97 -7.143808 4 C s
126 6.614842 5 C s 155 -6.273740 6 C s
100 -4.711781 4 C pz 213 -4.542671 8 C s
98 -4.375501 4 C px 39 -4.190278 2 N s
271 3.393022 10 N s 128 -3.348656 5 C py
Vector 283 Occ=0.000000D+00 E= 3.589582D+00
MO Center= 5.1D-02, 3.7D-01, 1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.340032 9 C s 213 -3.883428 8 C s
97 -3.792857 4 C s 155 3.386981 6 C s
186 -2.787394 7 C py 339 -2.688980 13 O s
343 2.262744 13 O s 215 -2.237869 8 C py
14 -2.122135 1 O s 248 2.076322 9 C py
Vector 284 Occ=0.000000D+00 E= 3.621727D+00
MO Center= 4.1D-02, 6.8D-01, -2.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.044836 9 C s 275 -5.493327 10 N s
271 -4.387502 10 N s 126 -4.121269 5 C s
304 3.531205 11 O s 216 3.512402 8 C pz
213 3.394666 8 C s 97 -3.352200 4 C s
130 3.300106 5 C s 214 3.057929 8 C px
Vector 285 Occ=0.000000D+00 E= 3.641987D+00
MO Center= 1.5D-01, 2.3D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.736000 4 C dxy 112 -0.704064 4 C dxy
109 -0.689383 4 C dyz 231 0.680663 8 C dyz
227 -0.674868 8 C dxx 115 0.659273 4 C dyz
199 -0.635645 7 C dxy 202 0.631517 7 C dyz
232 0.617959 8 C dzz 228 -0.605012 8 C dxy
Vector 286 Occ=0.000000D+00 E= 3.676073D+00
MO Center= -1.6D-01, 7.9D-01, -2.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.179463 8 C s 99 4.917096 4 C py
126 -4.658906 5 C s 245 -3.232611 9 C pz
243 -3.126814 9 C px 39 2.999865 2 N s
155 -2.968336 6 C s 41 -2.770926 2 N py
389 2.544549 15 H s 112 -2.343033 4 C dxy
Vector 287 Occ=0.000000D+00 E= 3.684189D+00
MO Center= 4.4D-01, 5.3D-01, 4.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.868712 8 C dxy 164 -0.762638 6 C dxy
231 -0.752967 8 C dyz 167 0.699121 6 C dyz
202 -0.604723 7 C dyz 222 -0.602244 8 C dxy
199 0.566520 7 C dxy 193 -0.545680 7 C dxy
196 0.542565 7 C dyz 170 0.539136 6 C dxy
Vector 288 Occ=0.000000D+00 E= 3.685764D+00
MO Center= -1.1D-01, 4.6D-01, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.675811 5 C s 99 7.077875 4 C py
184 5.117029 7 C s 214 -4.803568 8 C px
216 -4.761891 8 C pz 186 -4.533464 7 C py
245 -3.998628 9 C pz 243 -3.538513 9 C px
128 3.439104 5 C py 215 -3.452419 8 C py
Vector 289 Occ=0.000000D+00 E= 3.699191D+00
MO Center= 2.1D-01, 5.5D-01, 1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.084875 8 C dxy 231 -0.965765 8 C dyz
222 -0.816134 8 C dxy 225 0.731403 8 C dyz
203 -0.622256 7 C dzz 198 0.599630 7 C dxx
111 -0.596276 4 C dxx 116 0.547801 4 C dzz
115 0.523971 4 C dyz 105 0.516309 4 C dxx
Vector 290 Occ=0.000000D+00 E= 3.723593D+00
MO Center= 7.2D-01, 4.1D-01, 7.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.651833 7 C s 97 -5.341546 4 C s
275 -4.585254 10 N s 214 -3.776290 8 C px
216 -3.697986 8 C pz 213 3.607180 8 C s
215 -3.304760 8 C py 300 -3.041466 11 O s
43 2.946530 2 N s 244 2.765080 9 C py
Vector 291 Occ=0.000000D+00 E= 3.732045D+00
MO Center= -1.4D-01, 7.2D-01, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.899693 9 C dxy 260 -0.798066 9 C dyz
251 -0.674490 9 C dxy 254 0.591449 9 C dyz
116 0.571296 4 C dzz 111 -0.529413 4 C dxx
112 0.530131 4 C dxy 98 -0.496779 4 C px
163 0.495204 6 C dxx 106 -0.485110 4 C dxy
Vector 292 Occ=0.000000D+00 E= 3.757472D+00
MO Center= -9.0D-02, 9.0D-01, -1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.829910 6 C dxy 173 -0.829883 6 C dyz
111 -0.731426 4 C dxx 141 -0.727176 5 C dxy
116 0.718177 4 C dzz 156 -0.654245 6 C px
167 0.634114 6 C dyz 164 -0.624706 6 C dxy
127 0.615384 5 C px 158 0.614991 6 C pz
Vector 293 Occ=0.000000D+00 E= 3.806570D+00
MO Center= 7.3D-02, 5.5D-01, 2.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.450020 4 C s 126 -6.458112 5 C s
242 -4.862529 9 C s 128 4.340869 5 C py
155 4.304651 6 C s 100 3.055484 4 C pz
98 2.949252 4 C px 244 -2.946471 9 C py
186 -2.631437 7 C py 275 2.248460 10 N s
Vector 294 Occ=0.000000D+00 E= 3.810552D+00
MO Center= 3.1D-01, 5.7D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.338140 6 C s 184 -13.835079 7 C s
126 -12.963133 5 C s 213 12.616323 8 C s
97 11.295259 4 C s 242 -10.527362 9 C s
215 8.019959 8 C py 244 -7.852027 9 C py
100 4.239710 4 C pz 271 4.161291 10 N s
Vector 295 Occ=0.000000D+00 E= 3.854507D+00
MO Center= 5.4D-01, 1.2D+00, 4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.355238 6 C s 184 -9.689191 7 C s
213 8.182629 8 C s 126 -6.702148 5 C s
242 -6.616862 9 C s 97 5.155539 4 C s
215 4.797105 8 C py 187 4.733643 7 C pz
185 4.460017 7 C px 157 -4.256174 6 C py
Vector 296 Occ=0.000000D+00 E= 3.866267D+00
MO Center= 1.8D-01, 8.4D-01, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.120042 4 C dxy 115 -1.061498 4 C dyz
199 -0.917330 7 C dxy 202 0.849001 7 C dyz
140 0.732664 5 C dxx 174 -0.690916 6 C dzz
145 -0.684737 5 C dzz 169 0.647453 6 C dxx
261 0.635628 9 C dzz 106 -0.628198 4 C dxy
Vector 297 Occ=0.000000D+00 E= 3.883436D+00
MO Center= 4.3D-01, 8.0D-01, 3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.879895 7 C s 155 4.516288 6 C s
368 -3.035196 14 O s 97 2.853259 4 C s
389 2.616975 15 H s 180 2.530851 7 C s
126 -2.435194 5 C s 304 -2.199900 11 O s
115 -2.166193 4 C dyz 275 2.127688 10 N s
Vector 298 Occ=0.000000D+00 E= 3.908753D+00
MO Center= -3.7D-01, -5.2D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.836083 2 N px 268 -0.837865 10 N px
38 -0.787853 2 N pz 270 0.789750 10 N pz
218 0.755603 8 C px 102 -0.697946 4 C px
220 -0.700182 8 C pz 276 -0.683862 10 N px
104 0.652157 4 C pz 278 0.645797 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.910239D+00
MO Center= -6.7D-03, 8.5D-01, -8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.236077 9 C s 213 -5.600274 8 C s
99 4.326511 4 C py 399 -3.245983 16 H s
259 2.857482 9 C dyy 275 2.819112 10 N s
144 -2.444403 5 C dyz 155 -2.373818 6 C s
141 -2.345727 5 C dxy 126 -2.253959 5 C s
Vector 300 Occ=0.000000D+00 E= 3.924609D+00
MO Center= -3.2D-01, -1.7D-01, -3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.812080 2 N px 268 0.769192 10 N px
38 -0.763152 2 N pz 257 -0.722196 9 C dxy
260 0.725297 9 C dyz 270 -0.723849 10 N pz
32 -0.597156 2 N px 98 0.573591 4 C px
264 -0.566016 10 N px 34 0.561364 2 N pz
Vector 301 Occ=0.000000D+00 E= 3.980939D+00
MO Center= 1.9D+00, -3.1D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 0.874631 12 H px 326 -0.823712 12 H pz
218 0.672036 8 C px 327 -0.671752 12 H px
199 -0.634416 7 C dxy 220 -0.633263 8 C pz
329 0.633398 12 H pz 202 0.612536 7 C dyz
189 -0.528330 7 C px 191 0.500575 7 C pz
Vector 302 Occ=0.000000D+00 E= 4.010730D+00
MO Center= 6.1D-01, 2.1D-01, 6.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.020764 4 C s 368 2.789273 14 O s
201 2.293507 7 C dyy 399 2.165851 16 H s
321 -2.083126 12 H s 258 -1.878230 9 C dxz
339 -1.803925 13 O s 300 1.720531 11 O s
260 -1.626460 9 C dyz 238 -1.609896 9 C s
Vector 303 Occ=0.000000D+00 E= 4.046704D+00
MO Center= 9.9D-02, 7.1D-01, 3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.097355 7 C s 115 -3.030985 4 C dyz
142 -2.867583 5 C dxz 155 -2.839887 6 C s
114 2.657298 4 C dyy 202 -2.639063 7 C dyz
112 -2.499648 4 C dxy 199 -2.247231 7 C dxy
97 -2.172200 4 C s 339 2.036023 13 O s
Vector 304 Occ=0.000000D+00 E= 4.103902D+00
MO Center= -7.2D-01, -1.3D+00, -6.4D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.833345 16 H px 404 -0.783029 16 H pz
405 -0.764428 16 H px 407 0.719125 16 H pz
257 -0.695487 9 C dxy 260 0.690856 9 C dyz
254 -0.591373 9 C dyz 251 0.586563 9 C dxy
218 -0.382917 8 C px 220 0.354300 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.110674D+00
MO Center= -1.5D-01, 4.5D-01, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.989905 5 C s 213 -6.993633 8 C s
97 -6.753913 4 C s 184 6.441079 7 C s
155 -6.354709 6 C s 257 4.552947 9 C dxy
260 4.274291 9 C dyz 201 -4.105408 7 C dyy
231 3.928149 8 C dyz 114 3.861392 4 C dyy
Vector 306 Occ=0.000000D+00 E= 4.127188D+00
MO Center= -5.5D-01, 2.6D+00, -8.3D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.846377 15 H px 394 -0.798623 15 H pz
395 -0.730190 15 H px 397 0.689571 15 H pz
135 -0.530557 5 C dxy 141 0.531075 5 C dxy
138 0.453435 5 C dyz 144 -0.439083 5 C dyz
129 -0.394707 5 C pz 127 0.388249 5 C px
Vector 307 Occ=0.000000D+00 E= 4.164589D+00
MO Center= 2.7D-01, 4.9D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.965797 9 C s 213 -6.852940 8 C s
97 -4.130909 4 C s 216 3.398697 8 C pz
214 3.156010 8 C px 99 3.135808 4 C py
244 2.932464 9 C py 238 -2.652997 9 C s
126 -2.592033 5 C s 122 2.556266 5 C s
Vector 308 Occ=0.000000D+00 E= 4.206203D+00
MO Center= 8.6D-02, 3.2D-01, 6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.176590 7 C s 242 -4.431393 9 C s
213 -4.041208 8 C s 97 3.496291 4 C s
130 3.352293 5 C s 113 2.942560 4 C dxz
188 -2.865289 7 C s 155 2.820586 6 C s
159 -2.679611 6 C s 186 -2.669574 7 C py
Vector 309 Occ=0.000000D+00 E= 4.217887D+00
MO Center= 3.3D-01, 5.7D-01, 2.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.041851 15 H s 231 -3.134054 8 C dyz
144 3.002466 5 C dyz 228 -2.794979 8 C dxy
260 -2.751959 9 C dyz 257 -2.737847 9 C dxy
141 2.471438 5 C dxy 143 -2.482838 5 C dyy
99 -2.317502 4 C py 122 -2.275232 5 C s
Vector 310 Occ=0.000000D+00 E= 4.293695D+00
MO Center= 4.1D-02, 4.6D-01, 1.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -6.112859 9 C s 155 5.948925 6 C s
399 -5.744013 16 H s 238 5.453014 9 C s
259 4.854496 9 C dyy 97 3.609458 4 C s
151 -3.611161 6 C s 122 3.420655 5 C s
184 -3.367488 7 C s 126 -3.186898 5 C s
Vector 311 Occ=0.000000D+00 E= 4.318314D+00
MO Center= 3.5D-01, 4.0D-01, 3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.083980 8 C s 242 -3.841079 9 C s
271 -3.543238 10 N s 184 -3.507352 7 C s
126 2.648413 5 C s 300 2.636619 11 O s
238 2.194505 9 C s 230 -2.153860 8 C dyy
209 -2.053599 8 C s 259 1.700167 9 C dyy
Vector 312 Occ=0.000000D+00 E= 4.338928D+00
MO Center= -4.3D-01, 7.1D-01, -5.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.460116 4 C s 242 -6.340552 9 C s
155 -3.803285 6 C s 184 3.543845 7 C s
127 1.964464 5 C px 129 1.934879 5 C pz
126 -1.889421 5 C s 215 -1.745865 8 C py
214 -1.708148 8 C px 130 -1.678276 5 C s
Vector 313 Occ=0.000000D+00 E= 4.368063D+00
MO Center= 3.7D-01, -3.3D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.444783 4 C s 201 -3.309554 7 C dyy
229 2.743339 8 C dxz 322 -2.546311 12 H s
151 2.408190 6 C s 155 -2.329031 6 C s
238 -2.258632 9 C s 180 -2.092672 7 C s
271 -2.029257 10 N s 372 1.978724 14 O s
Vector 314 Occ=0.000000D+00 E= 4.393183D+00
MO Center= 1.4D+00, -9.6D-02, 1.5D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 -4.589820 12 H s 242 4.371127 9 C s
368 3.950842 14 O s 186 -3.327486 7 C py
99 3.308808 4 C py 97 -3.182631 4 C s
304 2.817731 11 O s 372 2.687709 14 O s
215 -2.410175 8 C py 244 2.387252 9 C py
Vector 315 Occ=0.000000D+00 E= 4.423521D+00
MO Center= 6.0D-01, 4.2D-01, 6.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.997432 5 C s 300 -3.770634 11 O s
184 3.443747 7 C s 242 -2.977940 9 C s
155 -2.493880 6 C s 231 2.310235 8 C dyz
304 2.312580 11 O s 275 -2.130534 10 N s
228 2.017188 8 C dxy 97 -2.004759 4 C s
Vector 316 Occ=0.000000D+00 E= 4.502521D+00
MO Center= 4.8D-01, 5.9D-01, 4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.791695 4 C s 126 -3.641083 5 C s
213 -3.413244 8 C s 368 3.065315 14 O s
114 -2.779450 4 C dyy 304 2.135022 11 O s
343 -2.029814 13 O s 300 -1.928931 11 O s
130 1.890102 5 C s 187 -1.851875 7 C pz
Vector 317 Occ=0.000000D+00 E= 4.522833D+00
MO Center= -1.6D-02, 1.1D-01, -2.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.966041 6 C s 114 2.682115 4 C dyy
130 2.432251 5 C s 142 -2.301425 5 C dxz
399 -2.217736 16 H s 97 -2.201972 4 C s
159 -2.001442 6 C s 188 -1.978569 7 C s
257 1.983571 9 C dxy 190 -1.931468 7 C py
Vector 318 Occ=0.000000D+00 E= 4.592652D+00
MO Center= -1.1D+00, 4.1D-01, -1.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.566464 4 C py 242 4.940246 9 C s
244 4.420908 9 C py 97 -3.964847 4 C s
215 -3.952376 8 C py 130 -3.407729 5 C s
186 -2.991702 7 C py 245 -2.723947 9 C pz
127 2.611610 5 C px 129 2.582747 5 C pz
Vector 319 Occ=0.000000D+00 E= 4.593279D+00
MO Center= 2.6D-01, -3.8D-01, 3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.514525 4 C py 213 5.429857 8 C s
260 -4.719618 9 C dyz 242 -4.657262 9 C s
257 -4.679286 9 C dxy 245 -4.472741 9 C pz
231 -4.228092 8 C dyz 243 -4.133304 9 C px
228 -4.056041 8 C dxy 186 -4.013641 7 C py
Vector 320 Occ=0.000000D+00 E= 4.769161D+00
MO Center= -1.4D-01, 5.8D-01, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.438562 7 C s 97 3.410560 4 C s
93 -2.852597 4 C s 368 2.718510 14 O s
126 2.599573 5 C s 389 -2.543367 15 H s
399 -2.467827 16 H s 155 -2.236592 6 C s
200 -2.107862 7 C dxz 201 2.035402 7 C dyy
Vector 321 Occ=0.000000D+00 E= 4.811191D+00
MO Center= -9.0D-02, 5.5D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.580688 16 H s 389 3.281936 15 H s
155 -3.084918 6 C s 242 2.979225 9 C s
144 2.815614 5 C dyz 141 2.351353 5 C dxy
257 2.310030 9 C dxy 271 -2.223493 10 N s
260 2.001226 9 C dyz 184 1.945286 7 C s
Vector 322 Occ=0.000000D+00 E= 4.854012D+00
MO Center= -6.5D-01, -1.1D-03, -7.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 3.391432 16 H s 238 -2.888266 9 C s
259 -2.821290 9 C dyy 39 -2.458475 2 N s
209 2.431277 8 C s 113 2.351756 4 C dxz
122 -2.162403 5 C s 230 2.082169 8 C dyy
114 1.961132 4 C dyy 93 1.833555 4 C s
Vector 323 Occ=0.000000D+00 E= 4.937356D+00
MO Center= -1.7D+00, 5.3D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.333969 2 N dxy 54 -1.272516 2 N dxy
51 -1.199476 2 N dyz 57 1.151340 2 N dyz
112 0.771927 4 C dxy 115 -0.742417 4 C dyz
52 0.358348 2 N dzz 58 -0.301198 2 N dzz
7 0.292373 1 O px 9 -0.274941 1 O pz
Vector 324 Occ=0.000000D+00 E= 4.955165D+00
MO Center= 2.7D-01, -7.3D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.781501 10 N s 39 -3.052200 2 N s
273 2.942308 10 N py 213 -2.770306 8 C s
230 -2.364035 8 C dyy 216 -1.954228 8 C pz
399 -1.936212 16 H s 231 1.907563 8 C dyz
186 -1.878445 7 C py 214 -1.816634 8 C px
Vector 325 Occ=0.000000D+00 E= 4.956659D+00
MO Center= 1.2D-01, -9.6D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.770417 10 N dxx 284 -0.730306 10 N dzz
285 -0.700540 10 N dxx 290 0.660904 10 N dzz
289 0.552975 10 N dyz 283 -0.528382 10 N dyz
47 -0.484366 2 N dxx 231 -0.484952 8 C dyz
227 0.460609 8 C dxx 52 0.456168 2 N dzz
Vector 326 Occ=0.000000D+00 E= 4.968875D+00
MO Center= -6.5D-01, -3.2D-01, -6.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.818517 10 N dxy 283 -0.815609 10 N dyz
286 -0.787993 10 N dxy 289 0.787959 10 N dyz
47 0.742787 2 N dxx 52 -0.711891 2 N dzz
53 -0.652530 2 N dxx 58 0.621715 2 N dzz
51 -0.386428 2 N dyz 116 0.376816 4 C dzz
Vector 327 Occ=0.000000D+00 E= 4.985381D+00
MO Center= 5.4D-01, -1.3D+00, 7.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.095510 10 N dxy 286 -1.009913 10 N dxy
283 -0.926322 10 N dyz 289 0.860978 10 N dyz
284 0.627377 10 N dzz 228 -0.615960 8 C dxy
231 0.546676 8 C dyz 290 -0.547104 10 N dzz
279 -0.533537 10 N dxx 285 0.461263 10 N dxx
Vector 328 Occ=0.000000D+00 E= 5.092065D+00
MO Center= 1.5D+00, -1.7D+00, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.013116 11 O px 299 -0.953103 11 O pz
293 -0.822923 11 O px 295 0.774160 11 O pz
301 -0.663223 11 O px 303 0.623123 11 O pz
336 -0.436749 13 O px 338 0.410077 13 O pz
332 0.359936 13 O px 305 0.351454 11 O px
Vector 329 Occ=0.000000D+00 E= 5.122386D+00
MO Center= -1.4D+00, -4.8D-02, -1.5D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.718821 3 O px 67 -0.675732 3 O pz
7 -0.638117 1 O px 9 0.599987 1 O pz
61 -0.589821 3 O px 63 0.554479 3 O pz
3 0.524941 1 O px 5 -0.493590 1 O pz
69 -0.459828 3 O px 71 0.432325 3 O pz
Vector 330 Occ=0.000000D+00 E= 5.128448D+00
MO Center= 8.9D-02, -1.7D+00, 2.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.931159 13 O px 338 -0.874753 13 O pz
332 -0.755264 13 O px 334 0.709493 13 O pz
340 -0.667871 13 O px 342 0.627501 13 O pz
276 -0.536724 10 N px 278 0.504077 10 N pz
7 -0.495459 1 O px 9 0.466249 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.138262D+00
MO Center= -2.0D+00, 3.7D-01, -2.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.803915 3 O px 67 -0.756412 3 O pz
7 0.734086 1 O px 44 -0.718253 2 N px
9 -0.689895 1 O pz 46 0.674238 2 N pz
61 -0.648561 3 O px 63 0.610209 3 O pz
69 -0.595176 3 O px 3 -0.591614 1 O px
Vector 332 Occ=0.000000D+00 E= 5.153099D+00
MO Center= -3.5D-01, 1.2D+00, -4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 2.686008 9 C dxy 260 2.595898 9 C dyz
271 -2.470114 10 N s 184 2.391486 7 C s
231 2.240906 8 C dyz 126 2.166990 5 C s
228 2.161984 8 C dxy 242 2.050494 9 C s
201 -1.960000 7 C dyy 113 -1.905649 4 C dxz
Vector 333 Occ=0.000000D+00 E= 5.155831D+00
MO Center= -8.6D-01, -2.5D-01, -8.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.754396 9 C s 155 -3.078558 6 C s
188 -2.916365 7 C s 133 2.720623 5 C pz
131 2.537131 5 C px 130 2.392363 5 C s
184 2.029034 7 C s 72 2.011345 3 O s
159 -1.890849 6 C s 45 1.881331 2 N py
Vector 334 Occ=0.000000D+00 E= 5.184500D+00
MO Center= 1.9D+00, 6.1D-01, 1.9D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.144143 14 O px 367 -1.077470 14 O pz
189 -0.935375 7 C px 361 -0.910367 14 O px
191 0.883899 7 C pz 363 0.857466 14 O pz
369 -0.859065 14 O px 371 0.808522 14 O pz
218 0.750515 8 C px 220 -0.704907 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.202910D+00
MO Center= 2.8D-01, -1.7D+00, 4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.212060 10 N s 343 -3.077809 13 O s
184 2.345284 7 C s 277 -1.824739 10 N py
215 -1.763232 8 C py 45 1.730385 2 N py
230 1.487908 8 C dyy 14 -1.430794 1 O s
249 -1.430138 9 C pz 72 1.391862 3 O s
Vector 336 Occ=0.000000D+00 E= 5.224758D+00
MO Center= -1.4D+00, -2.0D-01, -1.4D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.096200 3 O s 130 3.673051 5 C s
188 -3.497295 7 C s 45 3.394081 2 N py
159 -3.101315 6 C s 101 2.805833 4 C s
131 2.761585 5 C px 43 -2.701790 2 N s
133 2.687539 5 C pz 343 -2.655996 13 O s
Vector 337 Occ=0.000000D+00 E= 5.234190D+00
MO Center= -1.5D+00, 9.4D-01, -1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.821017 2 N s 14 -3.247355 1 O s
188 -2.540722 7 C s 130 2.119063 5 C s
45 1.713561 2 N py 159 -1.689280 6 C s
101 1.612076 4 C s 144 1.588507 5 C dyz
131 1.531462 5 C px 133 1.524845 5 C pz
Vector 338 Occ=0.000000D+00 E= 5.279143D+00
MO Center= 6.8D-01, -3.7D-01, 7.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.973329 11 O s 130 3.923940 5 C s
188 -3.178074 7 C s 190 -2.989356 7 C py
275 -2.789650 10 N s 101 2.453108 4 C s
162 2.334441 6 C pz 213 2.229930 8 C s
131 2.200759 5 C px 133 2.211523 5 C pz
Vector 339 Occ=0.000000D+00 E= 5.300177D+00
MO Center= 4.4D-01, 3.0D-02, 4.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.980374 8 C s 304 2.754627 11 O s
186 2.600070 7 C py 215 2.375895 8 C py
242 -1.980501 9 C s 43 -1.814566 2 N s
130 1.746473 5 C s 99 -1.710958 4 C py
39 1.667258 2 N s 95 -1.577419 4 C py
Vector 340 Occ=0.000000D+00 E= 5.382546D+00
MO Center= -8.3D-01, 1.2D-01, -8.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.231358 2 N s 126 -5.023400 5 C s
242 -4.836213 9 C s 114 -3.948034 4 C dyy
271 3.743212 10 N s 155 3.715143 6 C s
93 -3.212062 4 C s 97 3.030672 4 C s
184 -2.754586 7 C s 238 2.689472 9 C s
Vector 341 Occ=0.000000D+00 E= 5.533838D+00
MO Center= 2.3D-01, -9.0D-01, 3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.111877 10 N s 39 -6.360047 2 N s
215 5.190351 8 C py 184 -3.078144 7 C s
267 -2.607872 10 N s 273 2.606812 10 N py
209 -2.432573 8 C s 98 -2.307476 4 C px
100 -2.300176 4 C pz 244 -1.936641 9 C py
Vector 342 Occ=0.000000D+00 E= 5.606848D+00
MO Center= -2.2D-01, -6.8D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 2.188407 8 C dyz 273 2.095588 10 N py
228 2.051895 8 C dxy 289 -1.689637 10 N dyz
242 -1.470681 9 C s 286 -1.474930 10 N dxy
257 1.345408 9 C dxy 260 1.329229 9 C dyz
114 1.294428 4 C dyy 216 -1.284166 8 C pz
Vector 343 Occ=0.000000D+00 E= 5.664413D+00
MO Center= -8.7D-01, -3.5D-01, -8.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.815654 4 C pz 215 -1.798588 8 C py
98 1.719792 4 C px 42 1.702761 2 N pz
273 -1.643609 10 N py 40 1.610129 2 N px
56 -1.531372 2 N dyy 55 1.424861 2 N dxz
231 -1.388529 8 C dyz 114 1.357184 4 C dyy
Vector 344 Occ=0.000000D+00 E= 5.691143D+00
MO Center= -4.6D-01, -2.6D-02, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.940702 4 C dyz 112 3.757658 4 C dxy
57 2.841063 2 N dyz 54 2.692889 2 N dxy
130 -2.466809 5 C s 229 2.336682 8 C dxz
188 2.274194 7 C s 126 2.043760 5 C s
230 -1.693153 8 C dyy 101 -1.654718 4 C s
Vector 345 Occ=0.000000D+00 E= 5.799184D+00
MO Center= 1.2D-01, -7.9D-01, 2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.718616 9 C s 238 3.412168 9 C s
229 -2.854216 8 C dxz 115 2.673868 4 C dyz
112 2.633418 4 C dxy 257 2.611300 9 C dxy
259 2.574093 9 C dyy 260 2.470416 9 C dyz
228 2.356519 8 C dxy 399 -2.361274 16 H s
Vector 346 Occ=0.000000D+00 E= 6.096575D+00
MO Center= 1.7D+00, -2.2D-01, 1.9D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 2.001564 7 C py 231 1.866713 8 C dyz
228 1.826129 8 C dxy 155 -1.669211 6 C s
322 -1.375057 12 H s 200 1.355544 7 C dxz
328 1.312649 12 H py 130 1.246889 5 C s
188 -1.229126 7 C s 215 1.204911 8 C py
Vector 347 Occ=0.000000D+00 E= 6.179491D+00
MO Center= 1.5D+00, -7.3D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -1.616692 10 N s 229 -1.598421 8 C dxz
180 1.507943 7 C s 287 1.264422 10 N dxz
200 1.199556 7 C dxz 215 -1.170603 8 C py
389 1.161810 15 H s 144 1.143678 5 C dyz
299 1.110559 11 O pz 228 -1.056958 8 C dxy
Vector 348 Occ=0.000000D+00 E= 6.392088D+00
MO Center= -1.9D+00, 5.8D-01, -2.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.552322 4 C dyy 56 -2.243298 2 N dyy
39 1.692528 2 N s 35 -1.498395 2 N s
238 -1.430152 9 C s 43 -1.380554 2 N s
122 -1.295715 5 C s 213 -1.260816 8 C s
8 -1.250829 1 O py 66 1.238868 3 O py
Vector 349 Occ=0.000000D+00 E= 6.480872D+00
MO Center= 1.2D+00, -7.7D-01, 1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -2.735726 8 C dyz 155 2.604590 6 C s
228 -2.557234 8 C dxy 201 2.522602 7 C dyy
184 -2.451783 7 C s 126 -1.954416 5 C s
97 1.816005 4 C s 114 -1.618223 4 C dyy
269 -1.617083 10 N py 213 1.549322 8 C s
Vector 350 Occ=0.000000D+00 E= 6.514970D+00
MO Center= -1.8D+00, 5.2D-01, -1.9D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.368027 2 N py 99 -2.049024 4 C py
41 1.818701 2 N py 126 1.442990 5 C s
57 -1.420420 2 N dyz 72 1.383489 3 O s
54 -1.355860 2 N dxy 66 1.353181 3 O py
8 1.269693 1 O py 14 -1.227040 1 O s
Vector 351 Occ=0.000000D+00 E= 6.557586D+00
MO Center= 9.7D-01, -1.6D+00, 1.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 1.688843 10 N dyy 337 -1.615229 13 O py
269 -1.382131 10 N py 242 1.231544 9 C s
356 -1.231151 13 O dyy 229 -1.167784 8 C dxz
343 -1.172883 13 O s 238 1.115913 9 C s
286 1.056521 10 N dxy 216 1.024855 8 C pz
Vector 352 Occ=0.000000D+00 E= 6.839727D+00
MO Center= 6.1D-01, -2.7D+00, 9.1D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.886303 13 O dzz 347 0.836368 13 O dxx
348 -0.633923 13 O dxy 351 0.441779 13 O dyz
358 0.441803 13 O dzz 353 -0.417562 13 O dxx
354 0.309351 13 O dxy 357 -0.213802 13 O dyz
308 0.200385 11 O dxx 313 -0.188556 11 O dzz
Vector 353 Occ=0.000000D+00 E= 6.846141D+00
MO Center= -2.2D+00, 7.7D-01, -2.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.680676 1 O dyz 77 -0.668953 3 O dxy
19 -0.614350 1 O dxy 18 -0.604093 1 O dxx
23 0.543914 1 O dzz 80 0.544996 3 O dyz
81 -0.492649 3 O dzz 76 0.435997 3 O dxx
28 -0.317137 1 O dyz 83 0.305978 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.858417D+00
MO Center= -2.2D+00, 4.7D-01, -2.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.701060 3 O dzz 76 -0.666039 3 O dxx
18 -0.621268 1 O dxx 23 0.597042 1 O dzz
77 0.449116 3 O dxy 87 -0.346793 3 O dzz
82 0.326763 3 O dxx 22 0.310355 1 O dyz
24 0.308068 1 O dxx 80 -0.298693 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.895562D+00
MO Center= 1.8D+00, -9.5D-01, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.138694 11 O dxy 312 -1.071358 11 O dyz
377 0.792157 14 O dxy 380 -0.745563 14 O dyz
315 -0.596407 11 O dxy 318 0.563187 11 O dyz
383 -0.398296 14 O dxy 386 0.373953 14 O dyz
348 0.279091 13 O dxy 351 -0.256240 13 O dyz
Vector 356 Occ=0.000000D+00 E= 6.934292D+00
MO Center= 2.3D-01, -2.4D+00, 4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.142904 4 C s 242 -1.983878 9 C s
275 -1.613337 10 N s 349 1.607303 13 O dxz
244 -0.972014 9 C py 99 -0.932965 4 C py
355 -0.864390 13 O dxz 300 -0.822586 11 O s
213 0.790292 8 C s 215 -0.734970 8 C py
Vector 357 Occ=0.000000D+00 E= 6.946975D+00
MO Center= -2.2D+00, 6.6D-01, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.674413 2 N s 97 -1.591637 4 C s
20 -1.233303 1 O dxz 213 -1.164425 8 C s
78 -1.153921 3 O dxz 155 -0.980476 6 C s
39 0.811159 2 N s 216 0.780254 8 C pz
242 0.719984 9 C s 100 0.715721 4 C pz
Vector 358 Occ=0.000000D+00 E= 6.984233D+00
MO Center= -1.9D+00, 2.3D-01, -2.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.266393 9 C s 213 -3.032171 8 C s
99 2.639839 4 C py 97 -2.390058 4 C s
41 -1.924565 2 N py 244 1.831760 9 C py
216 1.727230 8 C pz 214 1.622628 8 C px
10 1.135516 1 O s 20 1.121862 1 O dxz
Vector 359 Occ=0.000000D+00 E= 7.008266D+00
MO Center= 1.6D+00, -1.9D+00, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -0.869105 11 O dzz 308 0.864624 11 O dxx
348 0.688165 13 O dxy 351 -0.652660 13 O dyz
314 -0.568148 11 O dxx 319 0.570700 11 O dzz
354 -0.482239 13 O dxy 357 0.459276 13 O dyz
285 -0.309965 10 N dxx 290 0.291037 10 N dzz
Vector 360 Occ=0.000000D+00 E= 7.037540D+00
MO Center= -2.2D+00, 6.9D-01, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.858905 1 O dxy 80 -0.733723 3 O dyz
22 -0.724483 1 O dyz 77 0.692978 3 O dxy
25 -0.611112 1 O dxy 54 -0.564446 2 N dxy
57 0.529381 2 N dyz 86 0.524041 3 O dyz
28 0.516731 1 O dyz 23 0.494885 1 O dzz
Vector 361 Occ=0.000000D+00 E= 7.052567D+00
MO Center= 8.5D-01, -2.4D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 -1.056933 13 O dyz 348 1.038085 13 O dxy
357 0.724905 13 O dyz 354 -0.712115 13 O dxy
347 0.499619 13 O dxx 308 -0.450436 11 O dxx
313 0.445777 11 O dzz 352 -0.402961 13 O dzz
272 0.368583 10 N px 274 -0.346249 10 N pz
Vector 362 Occ=0.000000D+00 E= 7.074895D+00
MO Center= -2.2D+00, 5.3D-01, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.972186 3 O dxy 80 0.960425 3 O dyz
19 0.955431 1 O dxy 22 -0.860785 1 O dyz
83 0.666424 3 O dxy 86 -0.658141 3 O dyz
25 -0.651828 1 O dxy 28 0.587560 1 O dyz
40 -0.387866 2 N px 42 0.364540 2 N pz
Vector 363 Occ=0.000000D+00 E= 7.099428D+00
MO Center= 2.0D+00, 6.5D-01, 2.0D+00, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.001311 14 O dxx 381 -0.998166 14 O dzz
382 -0.680117 14 O dxx 387 0.678135 14 O dzz
203 0.379708 7 C dzz 198 -0.368887 7 C dxx
369 0.314732 14 O px 371 -0.295686 14 O pz
228 -0.173219 8 C dxy 199 0.147024 7 C dxy
Vector 364 Occ=0.000000D+00 E= 7.168791D+00
MO Center= 1.9D+00, -2.1D-01, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.160892 14 O dxy 380 -1.089970 14 O dyz
309 -0.851836 11 O dxy 383 -0.819011 14 O dxy
312 0.798977 11 O dyz 386 0.769564 14 O dyz
315 0.600445 11 O dxy 318 -0.560980 11 O dyz
199 0.348063 7 C dxy 327 -0.331850 12 H px
Vector 365 Occ=0.000000D+00 E= 7.177411D+00
MO Center= -2.1D+00, 6.2D-01, -2.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.209277 2 N py 213 -1.154288 8 C s
99 -0.818657 4 C py 126 0.787808 5 C s
21 -0.740335 1 O dyy 79 0.708088 3 O dyy
68 0.657123 3 O s 10 -0.568782 1 O s
245 0.571182 9 C pz 27 0.544328 1 O dyy
Vector 366 Occ=0.000000D+00 E= 7.204075D+00
MO Center= 8.1D-01, -2.3D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.601074 10 N s 97 2.123319 4 C s
215 2.032966 8 C py 242 -1.971844 9 C s
155 1.794787 6 C s 184 -1.639973 7 C s
244 -1.528327 9 C py 126 -1.066625 5 C s
274 -0.981688 10 N pz 275 0.951457 10 N s
Vector 367 Occ=0.000000D+00 E= 7.307413D+00
MO Center= -9.6D-01, 1.2D-01, -1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.023088 2 N s 100 1.787919 4 C pz
98 1.693855 4 C px 42 1.647869 2 N pz
43 1.650811 2 N s 40 1.548444 2 N px
126 -1.531550 5 C s 399 -0.985354 16 H s
368 0.965054 14 O s 238 0.896969 9 C s
Vector 368 Occ=0.000000D+00 E= 7.343328D+00
MO Center= 6.1D-01, -7.4D-01, 7.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.740667 10 N s 39 -3.248553 2 N s
300 -2.465625 11 O s 126 2.310475 5 C s
215 2.210389 8 C py 155 -1.836109 6 C s
98 -1.786065 4 C px 100 -1.776720 4 C pz
213 -1.566886 8 C s 245 1.529208 9 C pz
Vector 369 Occ=0.000000D+00 E= 7.385127D+00
MO Center= 1.5D+00, -1.3D+00, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.672076 11 O s 368 2.787493 14 O s
275 2.454215 10 N s 215 2.377359 8 C py
184 -1.739288 7 C s 39 -1.587222 2 N s
213 -1.565491 8 C s 274 -1.396690 10 N pz
272 -1.273487 10 N px 288 -1.203910 10 N dyy
Vector 370 Occ=0.000000D+00 E= 7.476712D+00
MO Center= 1.1D+00, -1.5D-01, 1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.145000 14 O s 271 -3.435897 10 N s
155 -3.105608 6 C s 187 -2.711811 7 C pz
185 -2.421095 7 C px 180 -2.129566 7 C s
215 -2.133522 8 C py 371 -1.769955 14 O pz
369 -1.749408 14 O px 201 -1.676544 7 C dyy
Vector 371 Occ=0.000000D+00 E= 7.502845D+00
MO Center= -5.7D-01, 6.1D-02, -6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.630756 14 O s 242 3.005460 9 C s
10 -2.605993 1 O s 339 -2.456146 13 O s
43 -2.019361 2 N s 273 -1.888671 10 N py
68 -1.749407 3 O s 216 1.751892 8 C pz
214 1.607235 8 C px 155 -1.507412 6 C s
Vector 372 Occ=0.000000D+00 E= 7.514433D+00
MO Center= -1.4D-02, -1.2D+00, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.043475 13 O s 68 -2.264089 3 O s
273 2.118352 10 N py 341 1.725993 13 O py
43 -1.369523 2 N s 271 -1.370898 10 N s
368 1.323276 14 O s 188 1.235650 7 C s
10 -1.224595 1 O s 216 -1.187660 8 C pz
Vector 373 Occ=0.000000D+00 E= 7.554966D+00
MO Center= -1.9D+00, 5.2D-01, -2.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.053225 2 N py 68 -4.928846 3 O s
10 4.787756 1 O s 99 4.383418 4 C py
242 3.611182 9 C s 126 -2.897271 5 C s
244 1.595317 9 C py 70 -1.538423 3 O py
12 -1.479453 1 O py 128 1.210623 5 C py
Vector 374 Occ=0.000000D+00 E= 7.588193D+00
MO Center= 1.6D+00, -1.2D+00, 1.8D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.537010 9 C s 300 4.635397 11 O s
216 4.309451 8 C pz 214 4.136461 8 C px
339 -4.068152 13 O s 273 -3.585460 10 N py
272 -2.862259 10 N px 186 2.840491 7 C py
184 -2.755155 7 C s 274 -2.701129 10 N pz
Vector 375 Occ=0.000000D+00 E= 7.667395D+00
MO Center= 2.0D+00, 4.0D-01, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 2.727363 12 H py 372 2.298641 14 O s
215 -2.111506 8 C py 213 -1.796972 8 C s
275 -1.746093 10 N s 185 -1.642818 7 C px
187 -1.618361 7 C pz 370 1.584083 14 O py
321 1.505161 12 H s 385 -1.498203 14 O dyy
Vector 376 Occ=0.000000D+00 E= 7.731316D+00
MO Center= 1.8D+00, -7.4D-01, 2.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.333153 10 N s 130 -2.945760 5 C s
188 2.555597 7 C s 321 2.436045 12 H s
190 2.312750 7 C py 213 -2.317176 8 C s
339 2.140272 13 O s 304 -2.038830 11 O s
273 1.963102 10 N py 133 -1.741366 5 C pz
Vector 377 Occ=0.000000D+00 E= 8.753344D+00
MO Center= -1.9D-01, 4.4D-01, -2.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.338825 9 C s 97 4.218216 4 C s
93 3.156243 4 C s 122 3.113200 5 C s
43 -3.080577 2 N s 213 3.024097 8 C s
242 2.317033 9 C s 151 2.145699 6 C s
209 2.107241 8 C s 155 2.003781 6 C s
Vector 378 Occ=0.000000D+00 E= 8.813286D+00
MO Center= 3.0D-01, 1.1D+00, 2.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.729093 6 C s 126 3.494015 5 C s
238 -3.381924 9 C s 184 3.301708 7 C s
213 -2.928974 8 C s 122 2.802693 5 C s
97 -2.258555 4 C s 180 2.172483 7 C s
163 -1.814285 6 C dxx 166 -1.813956 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.896478D+00
MO Center= 4.4D-01, 3.9D-01, 4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.623220 8 C s 180 3.920801 7 C s
209 3.857965 8 C s 184 3.718999 7 C s
97 -3.250709 4 C s 275 -3.120905 10 N s
93 -2.558097 4 C s 122 -2.399881 5 C s
43 1.984732 2 N s 221 -1.965918 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.025229D+00
MO Center= 3.0D-01, 7.2D-01, 2.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.485949 7 C s 97 5.628208 4 C s
213 -4.673027 8 C s 180 3.392772 7 C s
155 -3.210642 6 C s 93 3.099399 4 C s
43 -2.274482 2 N s 126 -2.238009 5 C s
151 -2.015698 6 C s 203 -1.979699 7 C dzz
Vector 381 Occ=0.000000D+00 E= 9.049491D+00
MO Center= 3.5D-02, 5.2D-01, -1.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.848267 8 C s 242 -5.608070 9 C s
126 3.782714 5 C s 155 -3.447866 6 C s
238 -3.118479 9 C s 122 3.044037 5 C s
151 -2.775387 6 C s 97 2.550434 4 C s
209 2.517471 8 C s 188 2.386698 7 C s
Vector 382 Occ=0.000000D+00 E= 9.171361D+00
MO Center= 5.5D-02, 1.1D+00, -4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.484455 6 C s 126 -7.186644 5 C s
97 6.973692 4 C s 242 -6.452557 9 C s
184 -5.262649 7 C s 213 5.010155 8 C s
151 3.255894 6 C s 122 -2.666021 5 C s
238 -2.539738 9 C s 93 2.150201 4 C s
Vector 383 Occ=0.000000D+00 E= 1.282472D+01
MO Center= -1.3D+00, 2.0D-01, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.676397 2 N s 35 6.133100 2 N s
271 -3.363421 10 N s 47 -2.932408 2 N dxx
52 -2.932148 2 N dzz 50 -2.903540 2 N dyy
267 -2.871818 10 N s 53 -2.411021 2 N dxx
56 -2.421028 2 N dyy 58 -2.409163 2 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284881D+01
MO Center= 4.7D-01, -1.3D+00, 6.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.255034 10 N s 267 6.004002 10 N s
39 3.074753 2 N s 279 -2.927555 10 N dxx
282 -2.917807 10 N dyy 284 -2.927733 10 N dzz
35 2.895215 2 N s 285 -2.516914 10 N dxx
290 -2.514534 10 N dzz 288 -2.458092 10 N dyy
Vector 385 Occ=0.000000D+00 E= 1.793157D+01
MO Center= 8.4D-01, -1.9D+00, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.345953 10 N s 296 5.077805 11 O s
335 4.976104 13 O s 339 4.837702 13 O s
300 4.774417 11 O s 343 -4.254875 13 O s
304 -3.971658 11 O s 159 -2.325686 6 C s
43 2.257532 2 N s 308 -2.230150 11 O dxx
Vector 386 Occ=0.000000D+00 E= 1.794133D+01
MO Center= -1.8D+00, 2.9D-01, -1.9D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.460440 2 N s 130 -5.194387 5 C s
64 5.119821 3 O s 68 5.049276 3 O s
6 4.886333 1 O s 188 4.704870 7 C s
10 4.674532 1 O s 72 -4.560776 3 O s
14 -4.512276 1 O s 159 4.420593 6 C s
Vector 387 Occ=0.000000D+00 E= 1.798894D+01
MO Center= 1.9D+00, 6.4D-01, 2.0D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.493681 14 O s 364 7.348696 14 O s
376 -3.291485 14 O dxx 381 -3.290725 14 O dzz
379 -3.267452 14 O dyy 385 -2.939674 14 O dyy
382 -2.845309 14 O dxx 387 -2.848097 14 O dzz
360 -1.968665 14 O s 271 -1.884812 10 N s
Vector 388 Occ=0.000000D+00 E= 1.812451D+01
MO Center= -1.6D+00, 4.3D-02, -1.7D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.713684 1 O s 72 -6.538048 3 O s
68 5.439997 3 O s 10 -5.396543 1 O s
45 -5.247880 2 N py 64 4.718578 3 O s
6 -4.684064 1 O s 343 -3.628386 13 O s
339 3.131047 13 O s 335 2.605288 13 O s
Vector 389 Occ=0.000000D+00 E= 1.813450D+01
MO Center= 6.2D-01, -1.7D+00, 8.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.026582 11 O s 343 -6.978374 13 O s
300 -5.897376 11 O s 339 5.612757 13 O s
296 -4.733264 11 O s 335 4.526529 13 O s
276 -3.650089 10 N px 278 -3.601627 10 N pz
72 3.404993 3 O s 14 -3.197259 1 O s
Vector 390 Occ=0.000000D+00 E= 3.501823D+01
MO Center= 2.4D-01, 1.2D+00, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.897982 6 C s 151 4.507081 6 C s
147 -3.126353 6 C s 242 3.036911 9 C s
122 2.908322 5 C s 97 2.814103 4 C s
238 2.716886 9 C s 213 2.646064 8 C s
43 -2.399149 2 N s 234 -1.960666 9 C s
Vector 391 Occ=0.000000D+00 E= 3.595052D+01
MO Center= -2.2D-02, 1.2D+00, -1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.747492 5 C s 155 -5.433095 6 C s
122 4.475641 5 C s 213 3.659032 8 C s
118 -3.373757 5 C s 188 2.957821 7 C s
130 -2.661320 5 C s 159 2.661290 6 C s
242 -2.468078 9 C s 275 -2.358326 10 N s
Vector 392 Occ=0.000000D+00 E= 3.604449D+01
MO Center= 4.4D-01, 9.0D-01, 3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.794540 4 C s 184 5.759092 7 C s
126 -4.445065 5 C s 180 4.025079 7 C s
176 -3.165057 7 C s 213 2.753433 8 C s
122 -2.536742 5 C s 209 2.321262 8 C s
118 2.230358 5 C s 198 -2.206303 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.620546D+01
MO Center= 4.3D-01, 4.2D-01, 4.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.164724 8 C s 184 6.805315 7 C s
97 -5.568259 4 C s 242 3.683394 9 C s
238 -3.569832 9 C s 180 3.184714 7 C s
151 3.064438 6 C s 176 -2.878874 7 C s
201 -2.362726 7 C dyy 126 2.238236 5 C s
Vector 394 Occ=0.000000D+00 E= 3.635731D+01
MO Center= -1.8D-01, 1.2D-01, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.696193 4 C s 213 -6.831964 8 C s
93 4.140130 4 C s 209 -3.731373 8 C s
43 -3.534916 2 N s 89 -3.411434 4 C s
205 3.123811 8 C s 230 2.716071 8 C dyy
111 -2.570410 4 C dxx 116 -2.582485 4 C dzz
Vector 395 Occ=0.000000D+00 E= 3.659975D+01
MO Center= 6.0D-03, 3.4D-01, -2.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.590609 9 C s 242 4.767455 9 C s
184 4.481272 7 C s 213 -4.051100 8 C s
151 -3.805714 6 C s 155 -3.820381 6 C s
97 -3.368328 4 C s 126 3.374171 5 C s
234 -3.371155 9 C s 147 2.260584 6 C s
Vector 396 Occ=0.000000D+00 E= 5.101837D+01
MO Center= -8.7D-01, -1.6D-01, -9.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.820456 2 N s 271 -4.953670 10 N s
35 4.427595 2 N s 31 -3.662400 2 N s
267 -3.112315 10 N s 263 2.607070 10 N s
53 -2.276952 2 N dxx 58 -2.274904 2 N dzz
30 2.157233 2 N s 47 -2.154188 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.124269D+01
MO Center= 4.2D-02, -9.2D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.359086 10 N s 39 4.874810 2 N s
267 4.333482 10 N s 263 -3.679613 10 N s
35 3.155419 2 N s 31 -2.617634 2 N s
285 -2.391650 10 N dxx 290 -2.394912 10 N dzz
288 -2.284061 10 N dyy 262 2.160977 10 N s
Vector 398 Occ=0.000000D+00 E= 6.775843D+01
MO Center= -1.9D+00, 5.4D-01, -2.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.271573 2 N s 10 5.076290 1 O s
14 -5.003409 1 O s 68 4.981334 3 O s
72 -4.810460 3 O s 130 -4.478019 5 C s
188 3.959198 7 C s 6 3.616810 1 O s
133 -3.539265 5 C pz 64 3.430149 3 O s
Vector 399 Occ=0.000000D+00 E= 6.788052D+01
MO Center= 1.1D+00, -1.5D+00, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.417300 10 N s 159 -5.060355 6 C s
343 -4.660858 13 O s 339 4.567907 13 O s
130 4.351577 5 C s 188 -4.217955 7 C s
300 3.920152 11 O s 133 3.596939 5 C pz
304 -3.560923 11 O s 131 3.506940 5 C px
Vector 400 Occ=0.000000D+00 E= 6.799009D+01
MO Center= 1.5D+00, -3.4D-01, 1.7D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.642390 14 O s 275 4.872172 10 N s
343 -4.803612 13 O s 339 4.253747 13 O s
364 4.220815 14 O s 360 -3.652804 14 O s
335 2.758556 13 O s 331 -2.358409 13 O s
385 -2.315975 14 O dyy 359 2.263525 14 O s
Vector 401 Occ=0.000000D+00 E= 6.843517D+01
MO Center= -2.1D+00, 4.7D-01, -2.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.299745 1 O s 72 -8.086146 3 O s
45 -6.629634 2 N py 10 -6.118210 1 O s
68 6.130248 3 O s 6 -3.543199 1 O s
64 3.537045 3 O s 2 3.062758 1 O s
60 -3.061839 3 O s 343 -2.142543 13 O s
Vector 402 Occ=0.000000D+00 E= 6.866140D+01
MO Center= 1.4D+00, -1.8D+00, 1.7D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.041520 11 O s 343 -7.487186 13 O s
300 -7.356809 11 O s 339 5.339890 13 O s
276 -4.516743 10 N px 278 -4.497317 10 N pz
296 -3.948811 11 O s 292 3.484355 11 O s
277 -3.202289 10 N py 335 2.681038 13 O s
center of mass
--------------
x = 0.00385489 y = -0.03733775 z = 0.00768546
moments of inertia (a.u.)
------------------
3034.012041821931 433.094896687046 -1478.924445528980
433.094896687046 2981.377399533326 594.880326513277
-1478.924445528980 594.880326513277 2756.307970372790
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.315401 -0.617669 -0.617669 0.919938
1 0 1 0 -1.362013 0.615575 0.615575 -2.593163
1 0 0 1 -0.204918 -0.716860 -0.716860 1.228803
2 2 0 0 -69.960977 -377.701303 -377.701303 685.441629
2 1 1 0 -1.049017 108.943379 108.943379 -218.935775
2 1 0 1 -15.167118 -382.489446 -382.489446 749.811775
2 0 2 0 -79.976088 -400.113513 -400.113513 720.250939
2 0 1 1 1.212013 151.454633 151.454633 -301.697254
2 0 0 2 -71.850256 -449.013317 -449.013317 826.176377
Line search:
step= 1.00 grad=-5.7D-03 hess= 2.4D-03 energy= -716.113087 mode=downhill
new step= 1.20 predicted energy= -716.113182
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.14694299 1.71357342 -2.44723137
2 N 7.0000 -1.79469563 0.63165959 -1.96910261
3 O 8.0000 -2.26219384 -0.44324190 -2.36335781
4 C 6.0000 -0.79229001 0.64377708 -0.90417144
5 C 6.0000 -0.23737197 1.88714631 -0.43260912
6 C 6.0000 0.70921225 2.02917108 0.56077465
7 C 6.0000 1.10310610 0.76317498 1.10013570
8 C 6.0000 0.55562005 -0.51831213 0.64118322
9 C 6.0000 -0.41214458 -0.55995462 -0.38415828
10 N 7.0000 0.97439106 -1.70881960 1.19998942
11 O 8.0000 1.88118352 -1.63912035 2.15721705
12 H 1.0000 2.05523776 -0.37829821 2.22072295
13 O 8.0000 0.55585460 -2.80829286 0.85948005
14 O 8.0000 1.98318165 0.65165211 2.04541411
15 H 1.0000 -0.63423789 2.76058062 -0.93701818
16 H 1.0000 -0.82241158 -1.49300929 -0.73105339
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 766.5325973510
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.9484738739 -2.6158860321 1.2622682708
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 1.00224E-06
Largest S eigenvalue : 8.94331E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
1.00D-06 1.38D-06 2.16D-06 5.76D-06 8.94D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 4966.8
Time prior to 1st pass: 4966.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1128087693 -1.48D+03 2.36D-04 1.84D-03 5000.4
d= 0,ls=0.0,diis 2 -716.1130394244 -2.31D-04 5.07D-05 2.28D-04 5033.9
d= 0,ls=0.0,diis 3 -716.1129925170 4.69D-05 3.67D-05 7.11D-04 5067.4
d= 0,ls=0.0,diis 4 -716.1130594652 -6.69D-05 7.02D-06 1.42D-05 5100.9
d= 0,ls=0.0,diis 5 -716.1130603590 -8.94D-07 3.55D-06 5.10D-06 5133.9
Total DFT energy = -716.113060358953
One electron energy = -2512.458487249470
Coulomb energy = 1120.373147671958
Exchange-Corr. energy = -90.560318132436
Nuclear repulsion energy = 766.532597350995
Numeric. integr. density = 93.999964480257
Total iterative time = 167.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905741D+01
MO Center= 5.6D-01, -2.8D+00, 8.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552700 13 O s 331 0.463231 13 O s
343 -0.058417 13 O s 339 0.046160 13 O s
275 0.041957 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905441D+01
MO Center= 1.9D+00, -1.6D+00, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552715 11 O s 292 0.463171 11 O s
304 -0.054075 11 O s 300 0.045996 11 O s
275 0.033060 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904546D+01
MO Center= -2.1D+00, 1.7D+00, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552689 1 O s 2 0.463247 1 O s
14 -0.056214 1 O s 10 0.044355 1 O s
43 0.040842 2 N s 45 0.028628 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904407D+01
MO Center= -2.3D+00, -4.4D-01, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552691 3 O s 60 0.463244 3 O s
72 -0.056004 3 O s 68 0.044967 3 O s
43 0.041333 2 N s 45 -0.027987 2 N py
188 0.026062 7 C s
Vector 5 Occ=2.000000D+00 E=-1.902074D+01
MO Center= 2.0D+00, 6.5D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552693 14 O s 360 0.463163 14 O s
368 0.043511 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444243D+01
MO Center= 9.7D-01, -1.7D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559275 10 N s 263 0.457646 10 N s
271 0.052205 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443768D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559272 2 N s 31 0.457694 2 N s
39 0.050727 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013953D+01
MO Center= 1.1D+00, 7.6D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565274 7 C s 176 0.452875 7 C s
184 0.058898 7 C s 180 0.032277 7 C s
Vector 9 Occ=2.000000D+00 E=-1.012002D+01
MO Center= 5.6D-01, -5.2D-01, 6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565197 8 C s 205 0.452508 8 C s
213 0.073289 8 C s 209 0.030135 8 C s
230 -0.025062 8 C dyy
Vector 10 Occ=2.000000D+00 E=-1.011295D+01
MO Center= -7.9D-01, 6.4D-01, -9.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565171 4 C s 89 0.452550 4 C s
97 0.075665 4 C s 43 -0.034363 2 N s
93 0.030433 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008975D+01
MO Center= -4.1D-01, -5.6D-01, -3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565091 9 C s 234 0.452529 9 C s
238 0.046116 9 C s 155 0.026921 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005703D+01
MO Center= -2.4D-01, 1.9D+00, -4.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565178 5 C s 118 0.452855 5 C s
126 0.051381 5 C s 122 0.036279 5 C s
Vector 13 Occ=2.000000D+00 E=-9.998158D+00
MO Center= 7.1D-01, 2.0D+00, 5.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565160 6 C s 147 0.453195 6 C s
151 0.041811 6 C s 155 0.033904 6 C s
242 0.029123 9 C s
Vector 14 Occ=2.000000D+00 E=-1.110564D+00
MO Center= -1.9D+00, 6.0D-01, -2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.387873 2 N s 6 0.267127 1 O s
64 0.262083 3 O s 10 0.154860 1 O s
68 0.154079 3 O s 39 0.150085 2 N s
31 -0.137890 2 N s 43 0.097706 2 N s
2 -0.091512 1 O s 30 -0.091322 2 N s
Vector 15 Occ=2.000000D+00 E=-1.109847D+00
MO Center= 9.5D-01, -1.9D+00, 1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.379922 10 N s 335 0.296586 13 O s
296 0.223558 11 O s 339 0.188363 13 O s
271 0.170860 10 N s 263 -0.135517 10 N s
300 0.115293 11 O s 331 -0.102447 13 O s
275 0.092245 10 N s 262 -0.089634 10 N s
Vector 16 Occ=2.000000D+00 E=-9.671538D-01
MO Center= 1.6D+00, -3.3D-01, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.394476 14 O s 368 0.252745 14 O s
296 0.205170 11 O s 335 -0.205939 13 O s
339 -0.158028 13 O s 180 0.144906 7 C s
300 0.137671 11 O s 360 -0.133543 14 O s
359 -0.086496 14 O s 269 0.075510 10 N py
Vector 17 Occ=2.000000D+00 E=-9.342315D-01
MO Center= -2.0D+00, 6.2D-01, -2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.359207 3 O s 6 0.356240 1 O s
68 -0.266805 3 O s 10 0.261835 1 O s
37 0.207060 2 N py 33 0.145277 2 N py
60 0.123019 3 O s 2 -0.121750 1 O s
59 0.079679 3 O s 1 -0.078868 1 O s
Vector 18 Occ=2.000000D+00 E=-9.182014D-01
MO Center= 1.5D+00, -1.0D+00, 1.7D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.350298 11 O s 364 -0.296852 14 O s
300 0.243292 11 O s 335 -0.243242 13 O s
368 -0.197827 14 O s 339 -0.187216 13 O s
292 -0.118033 11 O s 360 0.100940 14 O s
268 0.096052 10 N px 180 -0.094334 7 C s
Vector 19 Occ=2.000000D+00 E=-7.715069D-01
MO Center= 1.0D-01, -2.7D-01, 1.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.275130 8 C s 238 0.232401 9 C s
93 0.217199 4 C s 335 -0.117624 13 O s
122 0.116601 5 C s 267 0.113684 10 N s
269 0.109463 10 N py 205 -0.103559 8 C s
296 -0.103964 11 O s 213 0.102284 8 C s
Vector 20 Occ=2.000000D+00 E=-7.196452D-01
MO Center= -1.6D-01, -2.0D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.269472 4 C s 209 -0.191311 8 C s
267 -0.173219 10 N s 296 0.145966 11 O s
269 -0.133047 10 N py 335 0.133109 13 O s
43 -0.132194 2 N s 122 0.131324 5 C s
275 0.123405 10 N s 300 0.122463 11 O s
Vector 21 Occ=2.000000D+00 E=-6.433572D-01
MO Center= -1.1D-02, 9.4D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.255821 6 C s 122 0.212442 5 C s
180 0.208750 7 C s 35 -0.158050 2 N s
64 0.118150 3 O s 68 0.104750 3 O s
155 0.100074 6 C s 6 0.099082 1 O s
39 -0.098920 2 N s 147 -0.093691 6 C s
Vector 22 Occ=2.000000D+00 E=-6.057856D-01
MO Center= -2.0D-01, -9.0D-02, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.325257 9 C s 267 -0.189493 10 N s
35 -0.154064 2 N s 122 -0.148982 5 C s
296 0.131311 11 O s 242 0.129705 9 C s
6 0.123551 1 O s 234 -0.118528 9 C s
300 0.115661 11 O s 10 0.110961 1 O s
Vector 23 Occ=2.000000D+00 E=-5.472217D-01
MO Center= 2.8D-01, 7.7D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.292572 7 C s 122 -0.259538 5 C s
35 0.165724 2 N s 126 -0.141924 5 C s
364 -0.125146 14 O s 68 -0.120597 3 O s
64 -0.119666 3 O s 211 0.108782 8 C py
184 0.100462 7 C s 176 -0.099943 7 C s
Vector 24 Occ=2.000000D+00 E=-5.146843D-01
MO Center= 9.2D-01, -9.3D-01, 1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -0.222564 10 N s 130 0.204190 5 C s
335 0.191595 13 O s 339 0.190034 13 O s
188 -0.181335 7 C s 209 0.155692 8 C s
190 -0.142762 7 C py 296 0.141306 11 O s
300 0.141551 11 O s 271 -0.131725 10 N s
Vector 25 Occ=2.000000D+00 E=-4.715950D-01
MO Center= -1.7D-01, 2.5D-01, -2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.226440 6 C s 68 -0.169634 3 O s
35 0.168713 2 N s 64 -0.160204 3 O s
93 -0.156582 4 C s 182 0.144979 7 C py
10 -0.126055 1 O s 6 -0.120037 1 O s
238 0.112856 9 C s 211 -0.108176 8 C py
Vector 26 Occ=2.000000D+00 E=-4.483603D-01
MO Center= -8.4D-01, 2.1D-01, -9.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.197403 1 O s 6 0.178916 1 O s
68 0.152369 3 O s 8 0.149146 1 O py
66 -0.138441 3 O py 35 -0.134692 2 N s
64 0.133274 3 O s 38 0.130710 2 N pz
151 0.128235 6 C s 36 0.121501 2 N px
Vector 27 Occ=2.000000D+00 E=-4.253065D-01
MO Center= 8.1D-01, -1.6D+00, 1.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.231936 10 N px 270 -0.218109 10 N pz
264 0.151833 10 N px 272 0.149507 10 N px
266 -0.142785 10 N pz 274 -0.140582 10 N pz
336 0.131480 13 O px 338 -0.123468 13 O pz
297 0.108180 11 O px 299 -0.101962 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.217156D-01
MO Center= -7.6D-02, 2.7D-01, -1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.139048 1 O s 296 -0.137200 11 O s
300 -0.137368 11 O s 68 -0.133722 3 O s
95 -0.131067 4 C py 37 -0.126559 2 N py
6 0.122713 1 O s 366 -0.116960 14 O py
64 -0.116040 3 O s 45 0.115453 2 N py
Vector 29 Occ=2.000000D+00 E=-4.181528D-01
MO Center= -1.7D+00, 4.8D-01, -1.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.236750 2 N px 38 -0.222559 2 N pz
32 0.155086 2 N px 40 0.151449 2 N px
34 -0.145788 2 N pz 42 -0.142371 2 N pz
7 0.127868 1 O px 65 0.126615 3 O px
9 -0.120286 1 O pz 67 -0.119039 3 O pz
Vector 30 Occ=2.000000D+00 E=-4.161342D-01
MO Center= 4.6D-01, -1.7D+00, 6.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.277451 13 O s 335 0.219977 13 O s
337 -0.219299 13 O py 269 0.183276 10 N py
333 -0.154723 13 O py 341 -0.140828 13 O py
130 0.119909 5 C s 265 0.120164 10 N py
268 0.095652 10 N px 190 -0.093733 7 C py
Vector 31 Occ=2.000000D+00 E=-3.964970D-01
MO Center= -4.6D-01, -1.9D-02, -4.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.187349 3 O s 37 0.178746 2 N py
66 -0.154631 3 O py 300 -0.149733 11 O s
10 -0.147295 1 O s 64 0.147502 3 O s
296 -0.135330 11 O s 33 0.116529 2 N py
6 -0.110214 1 O s 62 -0.109163 3 O py
Vector 32 Occ=2.000000D+00 E=-3.911779D-01
MO Center= -5.3D-01, 5.3D-01, -6.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.173845 4 C s 8 -0.129497 1 O py
37 0.129240 2 N py 10 -0.125837 1 O s
124 -0.121912 5 C py 240 0.117669 9 C py
389 -0.112437 15 H s 209 -0.108594 8 C s
68 0.102669 3 O s 182 0.098566 7 C py
Vector 33 Occ=2.000000D+00 E=-3.652929D-01
MO Center= 3.7D-01, -1.2D-01, 4.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.154895 14 O s 364 0.140666 14 O s
241 0.122279 9 C pz 239 0.119786 9 C px
182 0.112524 7 C py 337 -0.109929 13 O py
399 -0.108760 16 H s 209 0.106369 8 C s
365 0.103407 14 O px 367 0.100699 14 O pz
Vector 34 Occ=2.000000D+00 E=-3.071578D-01
MO Center= -9.5D-02, 5.3D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195130 4 C py 240 -0.182555 9 C py
124 -0.149595 5 C py 91 0.135296 4 C py
236 -0.129545 9 C py 399 0.119244 16 H s
99 0.113594 4 C py 180 0.110416 7 C s
120 -0.107571 5 C py 398 0.106725 16 H s
Vector 35 Occ=2.000000D+00 E=-2.960888D-01
MO Center= 1.3D+00, 4.0D-01, 1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.204278 14 O px 367 -0.192375 14 O pz
369 0.177467 14 O px 371 -0.167119 14 O pz
181 0.156430 7 C px 183 -0.147367 7 C pz
361 0.138772 14 O px 363 -0.130686 14 O pz
177 0.102181 7 C px 179 -0.096255 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.700973D-01
MO Center= 1.3D+00, -1.6D-01, 1.4D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.189353 11 O py 368 -0.171386 14 O s
302 0.166806 11 O py 365 -0.152879 14 O px
367 -0.150019 14 O pz 130 0.139408 5 C s
275 -0.139015 10 N s 294 0.130459 11 O py
366 -0.127089 14 O py 188 -0.125005 7 C s
Vector 37 Occ=2.000000D+00 E=-2.603478D-01
MO Center= 1.5D-01, 1.3D+00, 4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.175510 5 C py 389 0.176250 15 H s
298 0.149209 11 O py 388 0.139847 15 H s
125 -0.135604 5 C pz 302 0.127260 11 O py
120 0.122105 5 C py 154 0.115362 6 C pz
182 0.115037 7 C py 123 -0.111935 5 C px
Vector 38 Occ=2.000000D+00 E=-2.390199D-01
MO Center= 2.9D-01, 4.6D-03, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.139012 9 C px 94 0.137083 4 C px
241 -0.130658 9 C pz 96 -0.128879 4 C pz
365 -0.128628 14 O px 367 0.121274 14 O pz
297 -0.120077 11 O px 369 -0.114814 14 O px
299 0.112905 11 O pz 301 -0.110787 11 O px
Vector 39 Occ=2.000000D+00 E=-2.138732D-01
MO Center= 1.2D+00, -1.7D+00, 1.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.229405 11 O px 299 -0.214984 11 O pz
301 0.213753 11 O px 303 -0.200387 11 O pz
336 -0.196658 13 O px 338 0.187278 13 O pz
340 -0.177205 13 O px 342 0.168848 13 O pz
293 0.157604 11 O px 295 -0.147677 11 O pz
Vector 40 Occ=2.000000D+00 E=-2.118542D-01
MO Center= 4.6D-02, -1.4D+00, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 0.214391 13 O pz 342 0.199793 13 O pz
336 0.189153 13 O px 340 0.176756 13 O px
337 -0.164239 13 O py 334 0.149876 13 O pz
341 -0.146927 13 O py 332 0.132312 13 O px
67 -0.113163 3 O pz 333 -0.113622 13 O py
Vector 41 Occ=2.000000D+00 E=-2.051844D-01
MO Center= -1.3D+00, -2.6D-01, -1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.189251 2 N s 67 -0.184478 3 O pz
65 -0.168542 3 O px 71 -0.169248 3 O pz
9 -0.165374 1 O pz 7 -0.158141 1 O px
69 -0.153667 3 O px 13 -0.147119 1 O pz
11 -0.142199 1 O px 338 -0.139818 13 O pz
Vector 42 Occ=2.000000D+00 E=-2.035645D-01
MO Center= -2.2D+00, 6.1D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232989 3 O px 7 0.225636 1 O px
67 0.219033 3 O pz 9 -0.212208 1 O pz
69 -0.212154 3 O px 11 0.204680 1 O px
71 0.199431 3 O pz 13 -0.192492 1 O pz
61 -0.160065 3 O px 3 0.154885 1 O px
Vector 43 Occ=2.000000D+00 E=-1.828537D-01
MO Center= -8.5D-01, 3.0D-01, -9.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.239946 5 C s 188 -0.228362 7 C s
298 0.189423 11 O py 133 0.176746 5 C pz
8 -0.175239 1 O py 131 0.175335 5 C px
159 -0.172236 6 C s 66 -0.170342 3 O py
7 -0.166641 1 O px 302 0.166809 11 O py
Vector 44 Occ=2.000000D+00 E=-1.744531D-01
MO Center= 3.0D-01, -8.1D-02, 3.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.231567 11 O py 366 0.228334 14 O py
188 0.200350 7 C s 302 0.199349 11 O py
130 -0.183006 5 C s 370 0.175300 14 O py
294 0.160504 11 O py 362 0.159755 14 O py
133 -0.147662 5 C pz 131 -0.145259 5 C px
Vector 45 Occ=2.000000D+00 E=-1.504972D-01
MO Center= 1.8D-01, 1.7D-01, 1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.173015 8 C px 212 -0.162721 8 C pz
214 0.153747 8 C px 123 -0.145415 5 C px
216 -0.144736 8 C pz 125 0.136847 5 C pz
127 -0.116300 5 C px 206 0.112931 8 C px
336 -0.110710 13 O px 129 0.109518 5 C pz
Vector 46 Occ=2.000000D+00 E=-1.110823D-01
MO Center= 3.7D-01, 7.7D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.138595 6 C px 365 -0.137841 14 O px
369 -0.134248 14 O px 154 -0.130271 6 C pz
367 0.129865 14 O pz 371 0.126433 14 O pz
239 -0.112643 9 C px 156 0.110667 6 C px
94 -0.107974 4 C px 241 0.105861 9 C pz
Vector 47 Occ=2.000000D+00 E=-5.247844D-02
MO Center= 7.6D-01, 2.2D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.347766 6 C s 153 0.265671 6 C py
151 0.246896 6 C s 157 0.230454 6 C py
149 0.188468 6 C py 152 0.108811 6 C px
122 -0.107940 5 C s 180 -0.107356 7 C s
390 -0.095108 15 H s 186 -0.091359 7 C py
Vector 48 Occ=0.000000D+00 E= 1.221769D-03
MO Center= 1.2D-01, -9.0D-01, 2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.222896 10 N px 274 -0.209725 10 N pz
268 0.200212 10 N px 270 -0.188373 10 N pz
340 -0.154610 13 O px 342 0.145465 13 O pz
336 -0.139937 13 O px 301 -0.135467 11 O px
243 -0.133330 9 C px 264 0.133621 10 N px
Vector 49 Occ=0.000000D+00 E= 3.043575D-02
MO Center= -7.5D-01, 5.1D-01, -8.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.236256 2 N px 42 -0.222166 2 N pz
36 0.202688 2 N px 38 -0.190616 2 N pz
185 0.158234 7 C px 69 -0.151539 3 O px
187 -0.148905 7 C pz 11 -0.147229 1 O px
71 0.142521 3 O pz 13 0.138440 1 O pz
Vector 50 Occ=0.000000D+00 E= 1.041537D-01
MO Center= -4.4D-01, -1.2D+00, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.750581 16 H s 248 3.601093 9 C py
275 -3.107480 10 N s 219 -2.650803 8 C py
43 -2.460159 2 N s 130 -2.069646 5 C s
391 1.772588 15 H s 247 1.705954 9 C px
104 -1.511632 4 C pz 246 -1.496891 9 C s
Vector 51 Occ=0.000000D+00 E= 1.186407D-01
MO Center= -9.8D-02, 2.2D+00, -3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.653740 15 H s 133 5.681196 5 C pz
131 5.055679 5 C px 188 -4.455207 7 C s
159 -3.995822 6 C s 130 3.730173 5 C s
190 -3.723399 7 C py 132 -3.241657 5 C py
101 3.200275 4 C s 248 -2.674767 9 C py
Vector 52 Occ=0.000000D+00 E= 1.253957D-01
MO Center= 8.7D-01, -7.2D-01, 1.0D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.773231 16 H s 391 -3.276061 15 H s
248 3.228853 9 C py 323 -2.850103 12 H s
132 1.916209 5 C py 188 1.865929 7 C s
133 -1.799121 5 C pz 131 -1.522317 5 C px
190 1.420060 7 C py 247 1.384953 9 C px
Vector 53 Occ=0.000000D+00 E= 1.267019D-01
MO Center= 3.5D-01, 3.1D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.609626 8 C px 220 -0.574751 8 C pz
247 -0.509595 9 C px 249 0.479197 9 C pz
160 -0.303291 6 C px 131 0.297217 5 C px
214 0.294605 8 C px 162 0.286109 6 C pz
133 -0.279561 5 C pz 216 -0.277523 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.359843D-01
MO Center= -1.5D-01, 6.2D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.857317 4 C px 104 -0.795603 4 C pz
247 -0.527919 9 C px 249 0.490472 9 C pz
131 -0.441999 5 C px 133 0.406129 5 C pz
44 -0.317491 2 N px 98 0.300006 4 C px
46 0.297047 2 N pz 185 0.287437 7 C px
Vector 55 Occ=0.000000D+00 E= 1.523904D-01
MO Center= -2.3D-01, 8.1D-04, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.681805 2 N s 275 6.496716 10 N s
130 -5.491440 5 C s 101 -4.076034 4 C s
104 3.590986 4 C pz 102 3.355235 4 C px
246 -3.166696 9 C s 401 3.074822 16 H s
219 2.822183 8 C py 190 2.606002 7 C py
Vector 56 Occ=0.000000D+00 E= 1.572954D-01
MO Center= -1.3D-01, -3.4D-01, -1.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.819332 10 N s 219 5.274807 8 C py
104 -4.775555 4 C pz 130 4.605165 5 C s
188 -4.517804 7 C s 159 -4.298331 6 C s
220 -4.279199 8 C pz 102 -4.200859 4 C px
43 -3.853523 2 N s 218 -3.547246 8 C px
Vector 57 Occ=0.000000D+00 E= 1.677281D-01
MO Center= -1.5D-01, 2.8D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.421262 9 C px 249 -0.386613 9 C pz
189 0.247813 7 C px 191 -0.229604 7 C pz
243 -0.204694 9 C px 245 0.193332 9 C pz
102 0.153924 4 C px 131 0.147269 5 C px
104 -0.145569 4 C pz 133 -0.134231 5 C pz
Vector 58 Occ=0.000000D+00 E= 1.738155D-01
MO Center= 1.4D+00, 1.1D+00, 1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.835408 5 C s 159 -3.941053 6 C s
191 3.607829 7 C pz 219 3.271870 8 C py
188 -3.252627 7 C s 190 -3.190068 7 C py
189 3.111485 7 C px 103 3.081127 4 C py
372 -2.816105 14 O s 101 2.776349 4 C s
Vector 59 Occ=0.000000D+00 E= 1.972706D-01
MO Center= 3.0D-01, 3.8D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.100467 8 C px 220 -1.045386 8 C pz
247 -0.666018 9 C px 249 0.640444 9 C pz
189 0.554976 7 C px 102 -0.543938 4 C px
191 -0.537657 7 C pz 104 0.480069 4 C pz
276 -0.451418 10 N px 278 0.427478 10 N pz
Vector 60 Occ=0.000000D+00 E= 1.990837D-01
MO Center= 9.3D-02, 9.8D-01, 5.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.988728 9 C px 249 -0.927909 9 C pz
102 -0.747393 4 C px 104 0.688255 4 C pz
160 -0.597679 6 C px 162 0.567664 6 C pz
218 0.359928 8 C px 220 -0.344109 8 C pz
276 -0.274636 10 N px 278 0.256631 10 N pz
Vector 61 Occ=0.000000D+00 E= 2.012342D-01
MO Center= -3.5D-01, 4.7D-01, -4.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.383996 2 N s 130 4.438709 5 C s
72 -4.042347 3 O s 343 -3.910140 13 O s
14 -3.832812 1 O s 101 3.174705 4 C s
190 -3.159368 7 C py 277 -3.138561 10 N py
401 -3.021868 16 H s 275 2.736841 10 N s
Vector 62 Occ=0.000000D+00 E= 2.079536D-01
MO Center= 3.3D-01, 1.3D+00, 2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.807255 10 N s 130 8.384461 5 C s
43 -7.997062 2 N s 159 -5.570500 6 C s
188 -5.540452 7 C s 219 5.368263 8 C py
101 5.340053 4 C s 190 -4.938221 7 C py
343 -4.873164 13 O s 103 4.587906 4 C py
Vector 63 Occ=0.000000D+00 E= 2.103991D-01
MO Center= -1.6D-01, -8.3D-01, -9.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.331461 2 N s 104 5.767782 4 C pz
102 5.103708 4 C px 275 -4.585462 10 N s
220 4.304487 8 C pz 249 -4.284034 9 C pz
133 -4.194236 5 C pz 159 4.190688 6 C s
247 -4.206670 9 C px 401 -4.083380 16 H s
Vector 64 Occ=0.000000D+00 E= 2.176284D-01
MO Center= -8.3D-01, -1.3D+00, -7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 9.069184 9 C py 275 -8.908407 10 N s
130 -8.047439 5 C s 401 7.011784 16 H s
219 -6.848799 8 C py 159 5.957843 6 C s
101 -5.681082 4 C s 103 -5.365697 4 C py
220 5.166714 8 C pz 188 4.957924 7 C s
Vector 65 Occ=0.000000D+00 E= 2.324964D-01
MO Center= -2.5D-01, 2.0D+00, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.166973 7 C s 133 10.448636 5 C pz
131 9.530266 5 C px 130 8.756022 5 C s
159 -7.972584 6 C s 391 7.977648 15 H s
190 -7.924456 7 C py 101 6.871622 4 C s
43 -6.403350 2 N s 162 5.262906 6 C pz
Vector 66 Occ=0.000000D+00 E= 2.398465D-01
MO Center= 5.5D-02, 8.1D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.412066 4 C px 218 -2.394308 8 C px
189 2.333515 7 C px 104 -2.270088 4 C pz
220 2.251591 8 C pz 191 -2.194230 7 C pz
131 -1.792674 5 C px 133 1.687059 5 C pz
44 -0.577166 2 N px 46 0.543147 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.433521D-01
MO Center= 4.5D-02, 1.1D+00, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 8.798430 5 C pz 131 7.762155 5 C px
275 7.577914 10 N s 391 7.608493 15 H s
43 -5.898405 2 N s 159 -5.884635 6 C s
132 -5.794828 5 C py 103 5.696963 4 C py
188 -5.607860 7 C s 130 4.915979 5 C s
Vector 68 Occ=0.000000D+00 E= 2.462414D-01
MO Center= 1.3D-01, 6.8D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.776878 9 C px 249 -2.624386 9 C pz
218 -2.238282 8 C px 220 2.102573 8 C pz
102 -1.955842 4 C px 104 1.855185 4 C pz
160 1.186943 6 C px 162 -1.104441 6 C pz
276 0.356609 10 N px 243 -0.340672 9 C px
Vector 69 Occ=0.000000D+00 E= 2.511262D-01
MO Center= -3.9D-01, -2.9D-01, -3.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.609790 10 N s 401 -7.097290 16 H s
130 6.492750 5 C s 343 -6.272070 13 O s
159 -5.812469 6 C s 248 -5.233056 9 C py
72 -4.014327 3 O s 219 4.013259 8 C py
190 -3.991535 7 C py 101 3.943118 4 C s
Vector 70 Occ=0.000000D+00 E= 2.565987D-01
MO Center= 5.0D-01, 2.0D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.914811 2 N s 130 -9.296307 5 C s
188 7.256414 7 C s 14 -6.200348 1 O s
101 -6.211122 4 C s 159 5.957237 6 C s
104 5.749157 4 C pz 132 -5.764758 5 C py
102 5.120538 4 C px 131 -4.913633 5 C px
Vector 71 Occ=0.000000D+00 E= 2.579287D-01
MO Center= 7.5D-01, 4.5D-01, 7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.823529 7 C s 130 -7.805447 5 C s
162 -6.403371 6 C pz 160 -5.659103 6 C px
304 5.238644 11 O s 159 4.751478 6 C s
161 4.054122 6 C py 101 -3.989479 4 C s
131 -3.124448 5 C px 133 -3.081046 5 C pz
Vector 72 Occ=0.000000D+00 E= 2.649681D-01
MO Center= 4.4D-01, 1.0D+00, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.591598 8 C px 189 -5.365008 7 C px
102 5.240085 4 C px 220 -5.219122 8 C pz
191 5.024803 7 C pz 104 -4.885596 4 C pz
247 -4.721194 9 C px 131 -4.547027 5 C px
249 4.412615 9 C pz 160 4.379483 6 C px
Vector 73 Occ=0.000000D+00 E= 2.690466D-01
MO Center= 3.7D-02, -2.0D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.853041 10 N s 43 16.138356 2 N s
219 9.881173 8 C py 130 -7.224103 5 C s
104 6.673888 4 C pz 102 6.263006 4 C px
133 -6.144006 5 C pz 131 -5.725739 5 C px
304 -5.104858 11 O s 188 4.869393 7 C s
Vector 74 Occ=0.000000D+00 E= 2.748127D-01
MO Center= -1.6D-01, 9.0D-02, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.003170 2 N s 190 7.263952 7 C py
72 -5.910856 3 O s 45 -5.119777 2 N py
130 -4.898075 5 C s 249 4.326280 9 C pz
277 4.168240 10 N py 247 4.045636 9 C px
101 -3.785635 4 C s 218 -3.339369 8 C px
Vector 75 Occ=0.000000D+00 E= 2.785805D-01
MO Center= -2.0D-01, -1.8D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.703465 4 C px 104 -2.456866 4 C pz
218 2.284392 8 C px 220 -2.120086 8 C pz
247 -1.763226 9 C px 249 1.666640 9 C pz
131 -1.467150 5 C px 133 1.278081 5 C pz
44 -1.158592 2 N px 46 1.074623 2 N pz
Vector 76 Occ=0.000000D+00 E= 2.848070D-01
MO Center= -3.7D-01, 3.0D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.762535 2 N py 103 -10.378060 4 C py
130 -9.554320 5 C s 248 8.259184 9 C py
14 -7.854668 1 O s 72 7.542055 3 O s
275 6.777416 10 N s 188 5.467419 7 C s
190 5.368244 7 C py 162 -4.263797 6 C pz
Vector 77 Occ=0.000000D+00 E= 2.903825D-01
MO Center= 2.1D-01, -4.4D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -11.281173 10 N s 43 10.837556 2 N s
304 9.926697 11 O s 104 9.714654 4 C pz
102 8.716555 4 C px 220 8.746244 8 C pz
218 7.559782 8 C px 219 -7.307493 8 C py
133 -6.937371 5 C pz 131 -6.736054 5 C px
Vector 78 Occ=0.000000D+00 E= 2.984386D-01
MO Center= -1.9D-01, 4.8D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.912281 8 C py 275 9.068862 10 N s
190 -8.476063 7 C py 43 -8.198483 2 N s
159 -7.335476 6 C s 343 -6.814234 13 O s
104 -6.213368 4 C pz 103 5.951508 4 C py
102 -5.310291 4 C px 130 4.802713 5 C s
Vector 79 Occ=0.000000D+00 E= 3.052202D-01
MO Center= 1.6D-01, 1.2D+00, 6.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -2.400266 5 C pz 160 -2.401580 6 C px
131 2.335518 5 C px 162 2.030072 6 C pz
104 1.890222 4 C pz 102 -1.826834 4 C px
247 1.817199 9 C px 249 -1.708056 9 C pz
189 1.420091 7 C px 220 1.300494 8 C pz
Vector 80 Occ=0.000000D+00 E= 3.070784D-01
MO Center= 1.3D-01, 6.7D-01, 7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.918362 5 C s 188 -21.014749 7 C s
43 -17.932588 2 N s 162 16.305535 6 C pz
159 -16.060595 6 C s 101 14.508152 4 C s
160 14.428467 6 C px 131 13.727540 5 C px
190 -13.769714 7 C py 132 13.691349 5 C py
Vector 81 Occ=0.000000D+00 E= 3.210381D-01
MO Center= -4.8D-01, 3.7D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.509378 7 C s 130 19.964661 5 C s
159 -14.721117 6 C s 190 -12.705840 7 C py
162 12.524376 6 C pz 43 12.082114 2 N s
101 11.376740 4 C s 160 11.198704 6 C px
131 10.818050 5 C px 133 10.724465 5 C pz
Vector 82 Occ=0.000000D+00 E= 3.235408D-01
MO Center= 4.8D-01, -2.8D-02, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.782165 7 C s 159 18.656136 6 C s
130 -17.686281 5 C s 275 -13.393010 10 N s
133 -12.082284 5 C pz 101 -11.919228 4 C s
131 -11.894729 5 C px 190 10.946561 7 C py
162 -9.396701 6 C pz 160 -8.524699 6 C px
Vector 83 Occ=0.000000D+00 E= 3.279442D-01
MO Center= 2.7D-02, -2.4D-01, 4.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.894601 4 C px 305 0.870964 11 O px
307 -0.820561 11 O pz 104 -0.815673 4 C pz
189 -0.742279 7 C px 191 0.707405 7 C pz
15 -0.661659 1 O px 17 0.617669 1 O pz
44 -0.486688 2 N px 46 0.460505 2 N pz
Vector 84 Occ=0.000000D+00 E= 3.383693D-01
MO Center= -3.3D-01, -9.0D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -3.324676 8 C px 102 3.290357 4 C px
220 3.146723 8 C pz 104 -3.116803 4 C pz
189 1.744933 7 C px 131 -1.677120 5 C px
191 -1.628210 7 C pz 133 1.287684 5 C pz
44 -1.178787 2 N px 46 1.097285 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.414728D-01
MO Center= 8.4D-01, 9.9D-01, 8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.591715 5 C s 188 -46.410542 7 C s
159 -29.383510 6 C s 162 28.776556 6 C pz
131 27.476105 5 C px 133 27.366148 5 C pz
101 27.103883 4 C s 160 25.406433 6 C px
190 -24.789537 7 C py 132 19.650283 5 C py
Vector 86 Occ=0.000000D+00 E= 3.426881D-01
MO Center= 1.6D-01, -2.6D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.542840 5 C s 275 -12.059212 10 N s
190 -11.954494 7 C py 43 -11.615308 2 N s
101 9.373285 4 C s 188 -8.527359 7 C s
162 8.293721 6 C pz 160 7.595326 6 C px
304 5.898834 11 O s 277 -4.925104 10 N py
Vector 87 Occ=0.000000D+00 E= 3.482892D-01
MO Center= 2.6D-01, -1.5D-01, 2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.955177 5 C s 188 -28.154416 7 C s
159 -19.509693 6 C s 101 18.422355 4 C s
131 18.153022 5 C px 162 18.081410 6 C pz
133 17.818605 5 C pz 190 -16.023810 7 C py
160 15.908086 6 C px 132 15.777364 5 C py
Vector 88 Occ=0.000000D+00 E= 3.608815D-01
MO Center= -1.0D-01, -2.9D-02, -1.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.668177 5 C s 188 -16.936450 7 C s
190 -12.047764 7 C py 159 -11.611207 6 C s
162 11.553714 6 C pz 101 11.356169 4 C s
131 11.043504 5 C px 133 11.067804 5 C pz
160 10.264783 6 C px 132 7.130510 5 C py
Vector 89 Occ=0.000000D+00 E= 3.692981D-01
MO Center= -5.3D-01, -4.6D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.304030 7 C px 191 -2.137816 7 C pz
160 -1.940566 6 C px 162 1.802506 6 C pz
131 1.301391 5 C px 133 -1.213185 5 C pz
247 -1.154331 9 C px 73 1.084050 3 O px
249 1.035208 9 C pz 75 -1.017288 3 O pz
Vector 90 Occ=0.000000D+00 E= 3.776428D-01
MO Center= 5.9D-02, -4.9D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.116677 5 C py 401 5.697914 16 H s
248 4.957288 9 C py 162 4.867466 6 C pz
188 -4.334467 7 C s 43 4.231816 2 N s
160 4.241312 6 C px 247 4.203713 9 C px
191 -4.169985 7 C pz 249 4.005841 9 C pz
Vector 91 Occ=0.000000D+00 E= 3.822550D-01
MO Center= -2.3D-01, 4.6D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.906464 5 C s 188 -15.888221 7 C s
101 12.428469 4 C s 132 12.204153 5 C py
159 -11.039868 6 C s 131 10.656482 5 C px
133 10.179968 5 C pz 162 9.410147 6 C pz
190 -9.243938 7 C py 160 8.169207 6 C px
Vector 92 Occ=0.000000D+00 E= 3.880631D-01
MO Center= -4.1D-01, -2.1D-01, -4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.891984 5 C s 248 -9.082656 9 C py
190 -8.573338 7 C py 103 7.529014 4 C py
162 7.415267 6 C pz 188 -7.157758 7 C s
160 6.782843 6 C px 101 6.349834 4 C s
159 -5.544403 6 C s 401 -5.341323 16 H s
Vector 93 Occ=0.000000D+00 E= 3.949813D-01
MO Center= -7.5D-01, -3.5D-02, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 12.574373 2 N py 190 -9.365374 7 C py
130 8.827557 5 C s 14 -8.360723 1 O s
72 7.508682 3 O s 188 -7.208245 7 C s
162 6.872062 6 C pz 159 -6.523859 6 C s
132 6.461812 5 C py 101 6.415672 4 C s
Vector 94 Occ=0.000000D+00 E= 3.958946D-01
MO Center= 6.7D-01, -6.5D-01, 7.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 3.916881 10 N px 278 -3.661733 10 N pz
218 -2.292166 8 C px 220 2.146522 8 C pz
305 -1.729596 11 O px 307 1.627488 11 O pz
344 -1.392760 13 O px 346 1.306735 13 O pz
44 1.190316 2 N px 46 -1.120193 2 N pz
Vector 95 Occ=0.000000D+00 E= 4.009125D-01
MO Center= 1.9D-01, 1.2D+00, 8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.042352 5 C s 188 -29.576084 7 C s
133 25.620693 5 C pz 131 24.360739 5 C px
159 -22.993396 6 C s 101 20.281491 4 C s
190 -19.031530 7 C py 162 14.805602 6 C pz
103 14.238528 4 C py 160 13.141154 6 C px
Vector 96 Occ=0.000000D+00 E= 4.049438D-01
MO Center= -3.4D-01, -2.8D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.974708 8 C px 220 -5.628321 8 C pz
276 -4.329562 10 N px 44 4.081874 2 N px
278 4.102182 10 N pz 46 -3.836839 2 N pz
189 -3.172965 7 C px 102 -3.067784 4 C px
191 2.984743 7 C pz 104 2.855976 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.106647D-01
MO Center= 1.1D+00, 1.1D-01, 1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -6.045811 11 O s 184 5.833305 7 C s
322 5.511427 12 H s 372 -5.379646 14 O s
132 -5.051686 5 C py 248 -4.837859 9 C py
188 4.455706 7 C s 130 -4.179826 5 C s
159 4.155131 6 C s 213 -3.899830 8 C s
Vector 98 Occ=0.000000D+00 E= 4.173203D-01
MO Center= 1.0D-01, 6.5D-02, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.311633 5 C s 190 -12.232303 7 C py
159 -10.339113 6 C s 103 9.976569 4 C py
219 9.929209 8 C py 188 -9.786018 7 C s
162 8.733057 6 C pz 101 8.675520 4 C s
45 -8.100347 2 N py 160 8.058954 6 C px
Vector 99 Occ=0.000000D+00 E= 4.321436D-01
MO Center= 4.0D-01, 3.1D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.675046 4 C px 104 -5.323534 4 C pz
189 -5.064144 7 C px 191 4.763978 7 C pz
218 4.685818 8 C px 220 -4.380925 8 C pz
44 -4.076407 2 N px 247 -3.994540 9 C px
46 3.836523 2 N pz 249 3.730837 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.375516D-01
MO Center= -2.7D-01, 2.9D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.222244 5 C py 248 7.870069 9 C py
249 -6.790291 9 C pz 372 -5.928749 14 O s
103 -5.778262 4 C py 220 5.712151 8 C pz
247 -5.671006 9 C px 45 5.624141 2 N py
218 5.181980 8 C px 130 4.808879 5 C s
Vector 101 Occ=0.000000D+00 E= 4.445033D-01
MO Center= 4.0D-01, -8.5D-01, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.898051 7 C s 130 -10.652189 5 C s
220 10.041925 8 C pz 159 9.884456 6 C s
131 -9.449501 5 C px 133 -9.383439 5 C pz
218 9.102259 8 C px 278 -9.052759 10 N pz
101 -8.318572 4 C s 276 -8.297245 10 N px
Vector 102 Occ=0.000000D+00 E= 4.494641D-01
MO Center= -2.9D-01, 5.5D-02, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.478962 5 C s 188 -25.534966 7 C s
159 -22.045352 6 C s 190 -21.198271 7 C py
162 19.574158 6 C pz 131 19.370369 5 C px
133 18.857088 5 C pz 101 18.552499 4 C s
132 18.416638 5 C py 160 17.395983 6 C px
Vector 103 Occ=0.000000D+00 E= 4.542788D-01
MO Center= 3.4D-01, 7.5D-02, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 10.930373 9 C py 275 9.864427 10 N s
322 -8.813797 12 H s 103 -8.717025 4 C py
190 7.886780 7 C py 133 -7.448785 5 C pz
130 -6.666431 5 C s 131 -6.464001 5 C px
45 6.170858 2 N py 132 6.109202 5 C py
Vector 104 Occ=0.000000D+00 E= 4.618398D-01
MO Center= 5.0D-01, 8.2D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.990365 5 C s 190 -10.883126 7 C py
188 -8.778081 7 C s 159 -8.725869 6 C s
277 -8.089160 10 N py 103 7.267808 4 C py
372 7.251933 14 O s 101 6.672532 4 C s
343 -6.010214 13 O s 219 5.850274 8 C py
Vector 105 Occ=0.000000D+00 E= 4.716559D-01
MO Center= 1.8D-01, -9.5D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.061302 10 N s 188 11.522094 7 C s
130 -10.598268 5 C s 343 -8.337918 13 O s
277 -8.057969 10 N py 133 -6.965124 5 C pz
131 -6.704681 5 C px 219 6.682590 8 C py
304 -6.343911 11 O s 190 5.539248 7 C py
Vector 106 Occ=0.000000D+00 E= 4.836632D-01
MO Center= -6.8D-01, 5.4D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 38.100471 5 C s 188 -37.831286 7 C s
133 26.704252 5 C pz 131 26.393204 5 C px
159 -26.174393 6 C s 101 23.278414 4 C s
190 -22.052121 7 C py 162 21.458163 6 C pz
160 18.993988 6 C px 103 15.255458 4 C py
Vector 107 Occ=0.000000D+00 E= 4.985998D-01
MO Center= -7.2D-01, 2.0D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.292763 7 C s 43 19.088193 2 N s
130 18.701510 5 C s 133 13.770609 5 C pz
159 -13.665927 6 C s 131 13.247080 5 C px
101 11.800558 4 C s 14 -9.564129 1 O s
162 8.422226 6 C pz 190 -8.111754 7 C py
Vector 108 Occ=0.000000D+00 E= 5.031928D-01
MO Center= -2.5D-01, -1.5D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.659170 2 N s 130 -11.690346 5 C s
188 10.897275 7 C s 249 9.119811 9 C pz
247 8.483119 9 C px 162 -8.300245 6 C pz
133 -8.159410 5 C pz 131 -8.000116 5 C px
72 -7.791502 3 O s 160 -7.259923 6 C px
Vector 109 Occ=0.000000D+00 E= 5.145537D-01
MO Center= 4.4D-01, -9.9D-01, 5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.441724 8 C py 248 -11.397739 9 C py
275 11.133355 10 N s 104 -9.574984 4 C pz
102 -8.498806 4 C px 304 -8.181805 11 O s
220 -7.962187 8 C pz 278 7.785229 10 N pz
43 -7.194528 2 N s 276 6.973706 10 N px
Vector 110 Occ=0.000000D+00 E= 5.178622D-01
MO Center= -3.3D-02, 9.8D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.055954 5 C s 188 -19.671981 7 C s
159 -17.884796 6 C s 133 16.840318 5 C pz
131 16.108731 5 C px 101 14.144060 4 C s
190 -13.116132 7 C py 275 12.687348 10 N s
162 8.725929 6 C pz 160 7.822861 6 C px
Vector 111 Occ=0.000000D+00 E= 5.274324D-01
MO Center= 3.7D-01, 2.9D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.115088 2 N s 130 -4.851341 5 C s
188 3.942774 7 C s 14 -3.879505 1 O s
248 -3.289097 9 C py 343 3.108273 13 O s
104 -3.057445 4 C pz 277 2.925394 10 N py
249 2.875223 9 C pz 102 -2.850328 4 C px
Vector 112 Occ=0.000000D+00 E= 5.454535D-01
MO Center= 2.8D-01, -5.1D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.323193 10 N s 343 -12.801797 13 O s
159 -10.198293 6 C s 242 9.147901 9 C s
322 8.343278 12 H s 219 7.968764 8 C py
133 7.261417 5 C pz 130 7.121440 5 C s
131 6.968179 5 C px 103 6.624922 4 C py
Vector 113 Occ=0.000000D+00 E= 5.530323D-01
MO Center= 4.2D-01, 3.9D-01, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.000289 5 C s 188 -17.921833 7 C s
159 -15.725759 6 C s 275 14.538524 10 N s
101 12.665994 4 C s 131 11.631200 5 C px
133 11.469906 5 C pz 162 11.410064 6 C pz
190 -10.953625 7 C py 160 10.215713 6 C px
Vector 114 Occ=0.000000D+00 E= 5.669807D-01
MO Center= 3.2D-02, 3.8D-01, -1.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.983574 2 N s 275 -17.948482 10 N s
343 10.244083 13 O s 104 9.739202 4 C pz
102 9.077834 4 C px 372 9.048846 14 O s
14 -8.999377 1 O s 219 -8.468816 8 C py
72 -7.854287 3 O s 126 -7.069860 5 C s
Vector 115 Occ=0.000000D+00 E= 5.766414D-01
MO Center= -2.0D-01, 3.1D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -18.334641 5 C s 43 17.180478 2 N s
275 15.170367 10 N s 188 15.066771 7 C s
14 -13.704979 1 O s 304 -11.418933 11 O s
190 11.349005 7 C py 133 -10.946902 5 C pz
131 -10.722477 5 C px 101 -9.627276 4 C s
Vector 116 Occ=0.000000D+00 E= 5.824022D-01
MO Center= 1.4D-01, 2.4D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.529663 10 N s 43 12.375804 2 N s
155 -7.407139 6 C s 130 -6.666457 5 C s
304 -6.642629 11 O s 190 6.513419 7 C py
242 -6.368191 9 C s 343 -6.075872 13 O s
72 -4.882155 3 O s 104 4.830651 4 C pz
Vector 117 Occ=0.000000D+00 E= 5.942573D-01
MO Center= -1.1D+00, 2.4D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.758657 3 O s 45 20.169461 2 N py
14 -15.943971 1 O s 188 -14.400322 7 C s
43 -11.071699 2 N s 133 10.976406 5 C pz
131 10.907926 5 C px 159 -9.610267 6 C s
304 -8.952518 11 O s 242 8.611088 9 C s
Vector 118 Occ=0.000000D+00 E= 6.178553D-01
MO Center= 8.3D-01, -1.3D+00, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.828700 11 O s 343 -27.437384 13 O s
130 20.298958 5 C s 190 -19.273168 7 C py
276 -18.108545 10 N px 278 -17.807268 10 N pz
188 -16.674600 7 C s 162 15.836550 6 C pz
277 -15.239521 10 N py 160 14.220135 6 C px
Vector 119 Occ=0.000000D+00 E= 6.207047D-01
MO Center= 1.7D-01, 4.7D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.841037 4 C px 104 -1.681353 4 C pz
218 1.364572 8 C px 247 -1.268706 9 C px
220 -1.252834 8 C pz 249 1.178492 9 C pz
131 -0.875009 5 C px 44 -0.812369 2 N px
133 0.777496 5 C pz 46 0.747126 2 N pz
Vector 120 Occ=0.000000D+00 E= 6.359423D-01
MO Center= -4.9D-01, -6.3D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.226671 9 C px 249 -2.068637 9 C pz
102 -2.016913 4 C px 104 1.902614 4 C pz
218 -1.823993 8 C px 220 1.714438 8 C pz
44 1.179617 2 N px 46 -1.119230 2 N pz
276 1.090854 10 N px 131 1.071261 5 C px
Vector 121 Occ=0.000000D+00 E= 6.410681D-01
MO Center= -5.1D-01, 8.1D-01, -6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.795114 1 O s 45 -17.530325 2 N py
72 -12.969558 3 O s 275 12.442078 10 N s
43 -11.948907 2 N s 304 -8.869372 11 O s
126 7.925470 5 C s 104 -7.801986 4 C pz
249 7.693434 9 C pz 213 -7.222841 8 C s
Vector 122 Occ=0.000000D+00 E= 6.534986D-01
MO Center= -3.4D-01, 2.0D-01, -3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.689985 5 C s 45 12.438903 2 N py
188 -12.046250 7 C s 72 10.671306 3 O s
132 9.810071 5 C py 159 -8.813519 6 C s
101 8.589118 4 C s 14 -8.440398 1 O s
97 8.326049 4 C s 131 8.248528 5 C px
Vector 123 Occ=0.000000D+00 E= 6.611697D-01
MO Center= -2.8D-01, 1.4D+00, -4.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.377808 2 N s 155 11.073876 6 C s
104 8.821634 4 C pz 102 8.108633 4 C px
126 -7.923720 5 C s 97 -6.971925 4 C s
249 -5.076357 9 C pz 275 4.711984 10 N s
247 -4.528278 9 C px 220 4.428263 8 C pz
Vector 124 Occ=0.000000D+00 E= 6.644274D-01
MO Center= -1.9D-01, 1.7D+00, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.964590 5 C px 133 -0.899196 5 C pz
127 -0.760411 5 C px 129 0.724148 5 C pz
44 0.716398 2 N px 46 -0.678172 2 N pz
104 0.642917 4 C pz 102 -0.633095 4 C px
98 -0.479970 4 C px 100 0.448766 4 C pz
Vector 125 Occ=0.000000D+00 E= 6.708925D-01
MO Center= 4.9D-01, 2.5D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.821195 5 C s 304 11.125673 11 O s
184 9.228754 7 C s 275 -8.876147 10 N s
188 -8.547606 7 C s 190 -8.548404 7 C py
155 -7.999839 6 C s 101 7.822087 4 C s
276 -7.771805 10 N px 278 -7.760457 10 N pz
Vector 126 Occ=0.000000D+00 E= 6.735319D-01
MO Center= 7.6D-01, 1.9D-01, 7.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -0.648945 8 C px 247 0.635897 9 C px
185 0.620332 7 C px 220 0.621589 8 C pz
187 -0.613778 7 C pz 249 -0.571564 9 C pz
189 0.556991 7 C px 243 -0.558876 9 C px
245 0.541745 9 C pz 191 -0.509230 7 C pz
Vector 127 Occ=0.000000D+00 E= 6.865806D-01
MO Center= 7.3D-01, 8.5D-01, 6.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.116028 10 N s 213 -7.226940 8 C s
159 -6.865391 6 C s 219 6.800246 8 C py
155 6.191772 6 C s 184 -5.950026 7 C s
343 -5.706682 13 O s 130 5.610272 5 C s
103 5.178604 4 C py 322 4.961151 12 H s
Vector 128 Occ=0.000000D+00 E= 7.138864D-01
MO Center= 4.2D-01, 6.6D-01, 3.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.871538 5 C px 44 0.853986 2 N px
46 -0.812938 2 N pz 98 -0.802067 4 C px
162 0.749488 6 C pz 100 0.717511 4 C pz
276 -0.686870 10 N px 156 0.557039 6 C px
158 -0.550752 6 C pz 220 -0.541499 8 C pz
Vector 129 Occ=0.000000D+00 E= 7.140314D-01
MO Center= 8.4D-01, 2.6D-01, 8.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.643249 7 C s 130 19.282075 5 C s
159 -14.594276 6 C s 213 -13.796054 8 C s
133 13.036284 5 C pz 131 12.962752 5 C px
101 12.462407 4 C s 162 11.380014 6 C pz
275 11.255353 10 N s 160 10.100695 6 C px
Vector 130 Occ=0.000000D+00 E= 7.296975D-01
MO Center= 4.0D-01, 1.3D+00, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.809018 5 C s 132 7.846940 5 C py
190 -7.362200 7 C py 162 7.309145 6 C pz
188 -6.633347 7 C s 160 6.527133 6 C px
159 -5.680460 6 C s 277 -5.661009 10 N py
343 -5.358540 13 O s 101 5.206511 4 C s
Vector 131 Occ=0.000000D+00 E= 7.314872D-01
MO Center= 3.3D-01, 2.5D-01, 3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.337969 8 C px 216 -1.231927 8 C pz
276 -0.979307 10 N px 185 -0.886719 7 C px
278 0.849419 10 N pz 187 0.796107 7 C pz
129 -0.693403 5 C pz 127 0.682208 5 C px
133 0.614701 5 C pz 131 -0.594208 5 C px
Vector 132 Occ=0.000000D+00 E= 7.406159D-01
MO Center= -2.5D-01, 2.0D-01, -2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.919006 4 C s 43 14.505551 2 N s
155 -10.974556 6 C s 242 10.756401 9 C s
126 9.844634 5 C s 213 -7.275978 8 C s
130 -6.217968 5 C s 275 5.981281 10 N s
184 5.062283 7 C s 14 -4.747302 1 O s
Vector 133 Occ=0.000000D+00 E= 7.557795D-01
MO Center= -6.6D-02, 1.1D+00, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.118352 4 C px 100 -1.057794 4 C pz
243 -0.858326 9 C px 245 0.810031 9 C pz
185 0.743955 7 C px 187 -0.697331 7 C pz
156 -0.677632 6 C px 158 0.632903 6 C pz
44 -0.624078 2 N px 46 0.599316 2 N pz
Vector 134 Occ=0.000000D+00 E= 7.671424D-01
MO Center= 3.4D-01, -3.2D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.095670 5 C s 190 -9.093724 7 C py
248 -9.008927 9 C py 242 8.563113 9 C s
188 -8.427026 7 C s 159 -7.849262 6 C s
133 7.600075 5 C pz 101 7.443046 4 C s
213 7.442981 8 C s 131 7.176355 5 C px
Vector 135 Occ=0.000000D+00 E= 7.856208D-01
MO Center= -5.0D-01, 1.0D+00, -6.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -14.306068 5 C s 97 13.906042 4 C s
43 -10.430324 2 N s 132 -9.287493 5 C py
275 7.795445 10 N s 248 -6.127812 9 C py
213 -6.090909 8 C s 390 6.102234 15 H s
322 5.713615 12 H s 391 5.181788 15 H s
Vector 136 Occ=0.000000D+00 E= 7.939490D-01
MO Center= -3.2D-02, 5.7D-01, -9.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -1.338843 5 C px 160 1.293091 6 C px
127 1.234016 5 C px 162 -1.238715 6 C pz
133 1.224221 5 C pz 129 -1.145796 5 C pz
98 -1.064246 4 C px 156 -1.068795 6 C px
189 -1.030435 7 C px 100 1.007877 4 C pz
Vector 137 Occ=0.000000D+00 E= 7.977412D-01
MO Center= 3.0D-01, 6.1D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 22.692251 7 C s 213 -11.956401 8 C s
155 -11.771248 6 C s 372 -8.771079 14 O s
322 7.349084 12 H s 97 6.548580 4 C s
275 6.390993 10 N s 343 -5.874578 13 O s
133 -5.572460 5 C pz 249 -5.487598 9 C pz
Vector 138 Occ=0.000000D+00 E= 8.017136D-01
MO Center= 2.4D-01, 1.1D+00, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.976403 6 C px 160 -0.960551 6 C px
158 -0.919516 6 C pz 162 0.824182 6 C pz
185 -0.786080 7 C px 189 0.753560 7 C px
133 -0.741915 5 C pz 191 -0.741484 7 C pz
187 0.734334 7 C pz 131 0.685999 5 C px
Vector 139 Occ=0.000000D+00 E= 8.048393D-01
MO Center= 5.0D-01, -3.8D-02, 5.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 15.251406 12 H s 372 -10.562217 14 O s
184 7.139994 7 C s 97 -6.591760 4 C s
275 -5.771094 10 N s 43 5.643971 2 N s
213 5.118384 8 C s 132 -4.609229 5 C py
374 4.609604 14 O py 220 4.383542 8 C pz
Vector 140 Occ=0.000000D+00 E= 8.469878D-01
MO Center= -5.9D-01, 2.7D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.427947 7 C s 39 -9.313869 2 N s
155 -6.566601 6 C s 188 -6.154420 7 C s
126 -5.829213 5 C s 213 -5.322295 8 C s
130 4.847612 5 C s 271 4.194060 10 N s
133 4.172246 5 C pz 43 4.125640 2 N s
Vector 141 Occ=0.000000D+00 E= 8.496867D-01
MO Center= -9.2D-02, 1.1D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.252036 8 C s 126 -8.288191 5 C s
275 -6.661419 10 N s 39 6.617173 2 N s
97 6.283291 4 C s 130 5.349421 5 C s
242 -4.124630 9 C s 271 3.817198 10 N s
322 -3.826743 12 H s 99 3.737062 4 C py
Vector 142 Occ=0.000000D+00 E= 8.660118D-01
MO Center= 2.1D-01, -2.6D-01, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.812752 4 C s 271 7.733579 10 N s
242 -6.586119 9 C s 43 -5.838998 2 N s
244 -5.415490 9 C py 322 4.543862 12 H s
372 -4.448448 14 O s 304 -4.305740 11 O s
130 4.032132 5 C s 99 -3.678712 4 C py
Vector 143 Occ=0.000000D+00 E= 8.750644D-01
MO Center= 1.6D-01, 8.7D-01, 8.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.990160 4 C s 213 5.447020 8 C s
188 5.078463 7 C s 184 -4.936881 7 C s
159 4.466401 6 C s 133 -4.433266 5 C pz
130 -4.389607 5 C s 131 -4.179550 5 C px
128 4.047045 5 C py 215 3.557601 8 C py
Vector 144 Occ=0.000000D+00 E= 8.827655D-01
MO Center= 9.8D-02, 3.9D-01, 6.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.126166 7 C px 191 -1.064705 7 C pz
218 -1.044050 8 C px 220 0.992928 8 C pz
276 0.959808 10 N px 278 -0.916062 10 N pz
102 -0.828464 4 C px 104 0.798562 4 C pz
243 0.745589 9 C px 245 -0.718317 9 C pz
Vector 145 Occ=0.000000D+00 E= 8.926795D-01
MO Center= 3.4D-01, 1.1D+00, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.943672 6 C s 126 -18.571751 5 C s
184 -9.402949 7 C s 322 9.258639 12 H s
242 8.036271 9 C s 372 -6.288502 14 O s
129 -5.067200 5 C pz 190 -5.084438 7 C py
156 -4.993656 6 C px 158 -4.999651 6 C pz
Vector 146 Occ=0.000000D+00 E= 9.045797D-01
MO Center= 8.6D-02, 3.3D-01, 6.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.717332 5 C px 129 -0.683255 5 C pz
112 -0.597418 4 C dxy 102 -0.589975 4 C px
156 -0.591758 6 C px 104 0.561363 4 C pz
158 0.552022 6 C pz 115 0.532796 4 C dyz
228 -0.503706 8 C dxy 214 -0.487598 8 C px
Vector 147 Occ=0.000000D+00 E= 9.223732D-01
MO Center= 8.2D-01, 2.7D-01, 8.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.027447 8 C px 220 -1.030243 8 C pz
276 -0.975296 10 N px 278 0.906039 10 N pz
189 -0.837111 7 C px 242 -0.738973 9 C s
216 -0.685845 8 C pz 191 0.671667 7 C pz
97 0.659176 4 C s 104 0.638941 4 C pz
Vector 148 Occ=0.000000D+00 E= 9.237356D-01
MO Center= -1.2D-01, -1.7D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.091995 9 C s 97 -20.855688 4 C s
213 -19.924727 8 C s 126 14.670531 5 C s
155 -14.115230 6 C s 184 12.244931 7 C s
271 7.169550 10 N s 244 5.200092 9 C py
304 -5.102602 11 O s 216 5.000020 8 C pz
Vector 149 Occ=0.000000D+00 E= 9.396128D-01
MO Center= 2.6D-01, -7.1D-01, 3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.091020 8 C px 220 -1.972237 8 C pz
276 -1.720776 10 N px 278 1.635318 10 N pz
272 1.292918 10 N px 274 -1.222252 10 N pz
189 -0.942180 7 C px 191 0.897535 7 C pz
247 -0.877099 9 C px 249 0.846167 9 C pz
Vector 150 Occ=0.000000D+00 E= 9.494147D-01
MO Center= -3.9D-03, 6.6D-01, -6.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 11.214233 4 C py 242 9.137266 9 C s
126 -8.572541 5 C s 130 -8.358822 5 C s
188 6.819658 7 C s 190 5.143422 7 C py
128 5.084800 5 C py 162 -4.999101 6 C pz
101 -4.901540 4 C s 159 4.918836 6 C s
Vector 151 Occ=0.000000D+00 E= 9.630760D-01
MO Center= 6.8D-02, 6.1D-01, 1.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.158176 9 C s 213 -12.394749 8 C s
99 11.651083 4 C py 186 -10.345635 7 C py
215 -8.783027 8 C py 184 7.307070 7 C s
244 6.545393 9 C py 97 -6.244959 4 C s
127 4.177711 5 C px 129 4.185195 5 C pz
Vector 152 Occ=0.000000D+00 E= 9.702209D-01
MO Center= -8.7D-01, 4.4D-01, -9.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -2.052706 4 C px 44 1.909894 2 N px
104 1.904639 4 C pz 46 -1.785123 2 N pz
218 1.613285 8 C px 220 -1.522362 8 C pz
276 -1.515975 10 N px 278 1.439322 10 N pz
40 -1.312012 2 N px 42 1.226785 2 N pz
Vector 153 Occ=0.000000D+00 E= 9.868241D-01
MO Center= 4.0D-01, -1.9D-01, 4.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.199738 8 C px 220 -1.104450 8 C pz
216 1.082349 8 C pz 214 -1.037900 8 C px
272 0.877609 10 N px 102 -0.864246 4 C px
104 0.852559 4 C pz 187 -0.839186 7 C pz
274 -0.829147 10 N pz 185 0.820830 7 C px
Vector 154 Occ=0.000000D+00 E= 9.975084D-01
MO Center= -1.3D-01, 5.1D-01, -1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.915091 7 C s 372 -7.359643 14 O s
242 -6.653407 9 C s 43 6.115195 2 N s
213 5.165603 8 C s 72 -4.798195 3 O s
130 4.663098 5 C s 248 -4.454041 9 C py
97 -4.418158 4 C s 128 -4.420080 5 C py
Vector 155 Occ=0.000000D+00 E= 1.021035D+00
MO Center= 2.7D-01, 3.7D-01, 2.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.116973 6 C s 186 -12.656835 7 C py
97 11.008590 4 C s 242 -8.290149 9 C s
157 -6.580158 6 C py 214 -6.153985 8 C px
216 -6.004645 8 C pz 128 5.601171 5 C py
215 -5.546743 8 C py 275 5.502002 10 N s
Vector 156 Occ=0.000000D+00 E= 1.039909D+00
MO Center= -1.5D-01, -7.5D-02, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.786406 8 C s 271 -9.999278 10 N s
155 -7.710863 6 C s 39 -7.289141 2 N s
186 7.112383 7 C py 216 6.726034 8 C pz
97 6.591112 4 C s 214 6.265660 8 C px
242 6.210450 9 C s 130 5.364618 5 C s
Vector 157 Occ=0.000000D+00 E= 1.059743D+00
MO Center= 8.0D-01, -4.4D-01, 8.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.844775 5 C s 275 -6.848214 10 N s
188 -6.638306 7 C s 322 -5.887195 12 H s
190 -5.569135 7 C py 133 4.869388 5 C pz
131 4.729557 5 C px 304 4.744462 11 O s
159 -4.383252 6 C s 271 4.181685 10 N s
Vector 158 Occ=0.000000D+00 E= 1.063733D+00
MO Center= -2.5D-01, 1.6D-01, -2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.186154 8 C s 188 7.837758 7 C s
97 -7.709535 4 C s 130 -7.483146 5 C s
39 7.073148 2 N s 372 -6.941692 14 O s
275 6.100774 10 N s 43 -6.022925 2 N s
162 -4.680283 6 C pz 271 -4.470399 10 N s
Vector 159 Occ=0.000000D+00 E= 1.097732D+00
MO Center= 1.4D-01, -3.8D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -1.197088 9 C px 98 1.091800 4 C px
245 1.090235 9 C pz 100 -0.964575 4 C pz
127 -0.535605 5 C px 129 0.505968 5 C pz
170 0.457433 6 C dxy 405 0.446582 16 H px
173 -0.440684 6 C dyz 227 -0.438033 8 C dxx
Vector 160 Occ=0.000000D+00 E= 1.112356D+00
MO Center= 4.4D-01, 3.3D-01, 4.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.341711 7 C s 155 9.458196 6 C s
213 8.286641 8 C s 215 6.435333 8 C py
187 6.344313 7 C pz 242 -5.788453 9 C s
185 5.562497 7 C px 271 4.767584 10 N s
186 -4.541501 7 C py 322 -4.427706 12 H s
Vector 161 Occ=0.000000D+00 E= 1.133868D+00
MO Center= -4.2D-01, 3.7D-01, -4.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.891010 5 C px 129 -0.820198 5 C pz
214 0.721379 8 C px 216 -0.663680 8 C pz
112 -0.543884 4 C dxy 115 0.533358 4 C dyz
54 -0.469434 2 N dxy 243 -0.453254 9 C px
156 -0.442484 6 C px 245 0.439979 9 C pz
Vector 162 Occ=0.000000D+00 E= 1.146570D+00
MO Center= -4.2D-01, 4.5D-01, -4.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 25.277531 6 C s 126 -22.367393 5 C s
242 -15.496124 9 C s 184 -15.121497 7 C s
97 13.239043 4 C s 100 9.526333 4 C pz
213 9.503111 8 C s 244 -9.303237 9 C py
98 8.849774 4 C px 130 8.323353 5 C s
Vector 163 Occ=0.000000D+00 E= 1.155492D+00
MO Center= -4.0D-02, 1.6D-02, -4.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.881147 4 C px 100 -0.842760 4 C pz
243 -0.838515 9 C px 245 0.765585 9 C pz
199 0.717410 7 C dxy 202 -0.687877 7 C dyz
405 0.662194 16 H px 407 -0.623835 16 H pz
140 0.570181 5 C dxx 127 -0.551927 5 C px
Vector 164 Occ=0.000000D+00 E= 1.163760D+00
MO Center= 3.0D-01, 2.0D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 7.834915 8 C py 271 7.692927 10 N s
242 -7.456614 9 C s 155 7.119519 6 C s
184 -6.540597 7 C s 275 6.242107 10 N s
10 -4.819561 1 O s 322 4.689566 12 H s
43 -3.854138 2 N s 216 -3.851170 8 C pz
Vector 165 Occ=0.000000D+00 E= 1.178169D+00
MO Center= -9.8D-01, -3.4D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.763570 1 O px 13 -0.714764 1 O pz
69 -0.717125 3 O px 340 0.701951 13 O px
71 0.680000 3 O pz 342 -0.671933 13 O pz
54 -0.533720 2 N dxy 15 -0.525682 1 O px
17 0.497001 1 O pz 57 0.488197 2 N dyz
Vector 166 Occ=0.000000D+00 E= 1.184419D+00
MO Center= -1.6D-01, -2.3D-01, -1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.309579 10 N s 275 1.608892 10 N s
39 -1.553237 2 N s 184 -1.249152 7 C s
215 1.174535 8 C py 97 1.133470 4 C s
100 -1.054968 4 C pz 343 -0.946104 13 O s
214 -0.867869 8 C px 129 0.857440 5 C pz
Vector 167 Occ=0.000000D+00 E= 1.184607D+00
MO Center= 1.7D-01, -6.7D-01, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 15.223482 10 N s 39 -10.663879 2 N s
275 10.343320 10 N s 184 -7.637145 7 C s
215 7.081932 8 C py 97 7.001417 4 C s
343 -6.202082 13 O s 304 -5.478428 11 O s
219 5.172195 8 C py 100 -5.050516 4 C pz
Vector 168 Occ=0.000000D+00 E= 1.187785D+00
MO Center= 5.2D-01, -7.1D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 8.739743 8 C py 242 -8.060405 9 C s
39 -6.837799 2 N s 184 -6.479325 7 C s
43 -6.167846 2 N s 372 -5.749201 14 O s
304 5.520228 11 O s 14 5.291236 1 O s
244 -3.670436 9 C py 274 -3.314251 10 N pz
Vector 169 Occ=0.000000D+00 E= 1.191645D+00
MO Center= -6.9D-01, 1.2D-01, -7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.840666 7 C s 130 17.977404 5 C s
159 -14.861564 6 C s 133 14.024258 5 C pz
131 13.642128 5 C px 101 11.818560 4 C s
190 -9.878868 7 C py 162 9.248748 6 C pz
160 8.209739 6 C px 103 7.602496 4 C py
Vector 170 Occ=0.000000D+00 E= 1.197830D+00
MO Center= -6.1D-01, -9.3D-01, -5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -0.924143 13 O px 220 -0.874495 8 C pz
342 0.867394 13 O pz 218 0.850169 8 C px
247 -0.825250 9 C px 249 0.794540 9 C pz
344 0.758489 13 O px 346 -0.730641 13 O pz
278 0.724355 10 N pz 69 -0.706441 3 O px
Vector 171 Occ=0.000000D+00 E= 1.199363D+00
MO Center= 7.1D-01, -2.5D-01, 7.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.298273 9 C s 213 -12.758046 8 C s
275 -10.689058 10 N s 39 -9.654156 2 N s
97 -9.333996 4 C s 126 7.887876 5 C s
188 -7.789852 7 C s 155 -7.573454 6 C s
244 7.331718 9 C py 215 -7.238827 8 C py
Vector 172 Occ=0.000000D+00 E= 1.214377D+00
MO Center= -1.7D+00, 6.2D-01, -1.9D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.731689 2 N px 46 -1.637410 2 N pz
11 1.069818 1 O px 15 -1.053778 1 O px
13 -1.006666 1 O pz 17 0.991822 1 O pz
73 -0.897681 3 O px 69 0.886320 3 O px
75 0.842242 3 O pz 71 -0.834631 3 O pz
Vector 173 Occ=0.000000D+00 E= 1.229425D+00
MO Center= -4.6D-01, -3.8D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.699208 5 C s 155 -9.093927 6 C s
97 -7.703643 4 C s 99 -6.339460 4 C py
184 6.027518 7 C s 343 5.441173 13 O s
128 -5.082175 5 C py 43 4.775209 2 N s
242 4.320797 9 C s 275 -3.979947 10 N s
Vector 174 Occ=0.000000D+00 E= 1.234161D+00
MO Center= 1.4D+00, -1.5D+00, 1.7D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.465096 10 N px 278 -1.380280 10 N pz
301 1.318410 11 O px 303 -1.237244 11 O pz
305 -1.059993 11 O px 307 0.995145 11 O pz
272 -0.780957 10 N px 274 0.742156 10 N pz
340 0.685561 13 O px 344 -0.686812 13 O px
Vector 175 Occ=0.000000D+00 E= 1.250154D+00
MO Center= -1.6D-01, -7.5D-01, -9.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.002368 9 C s 343 9.346912 13 O s
97 -8.763585 4 C s 304 -8.628140 11 O s
213 -8.028377 8 C s 126 6.439084 5 C s
276 5.219890 10 N px 278 5.093472 10 N pz
43 5.011741 2 N s 72 -4.953717 3 O s
Vector 176 Occ=0.000000D+00 E= 1.262160D+00
MO Center= -7.5D-01, 3.3D-01, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -19.420239 9 C s 155 18.267793 6 C s
97 14.582707 4 C s 126 -13.369565 5 C s
72 -12.240697 3 O s 184 -9.582092 7 C s
45 -8.716856 2 N py 14 7.709127 1 O s
100 7.476891 4 C pz 244 -7.473662 9 C py
Vector 177 Occ=0.000000D+00 E= 1.265814D+00
MO Center= 1.6D+00, 6.1D-01, 1.6D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.272517 7 C px 191 -2.086281 7 C pz
218 -1.916874 8 C px 220 1.771116 8 C pz
369 1.580177 14 O px 371 -1.437489 14 O pz
102 -1.374608 4 C px 373 -1.323229 14 O px
104 1.238246 4 C pz 375 1.237651 14 O pz
Vector 178 Occ=0.000000D+00 E= 1.267849D+00
MO Center= 3.5D-01, 7.4D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.223721 8 C s 184 -9.289409 7 C s
14 -8.225019 1 O s 215 7.249047 8 C py
155 6.862999 6 C s 97 -5.214433 4 C s
186 5.196758 7 C py 43 5.134478 2 N s
45 4.734291 2 N py 99 -4.326131 4 C py
Vector 179 Occ=0.000000D+00 E= 1.275507D+00
MO Center= 3.5D-02, -4.0D-01, 7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.481031 11 O s 343 -11.114489 13 O s
43 10.399991 2 N s 242 9.933315 9 C s
271 -8.802728 10 N s 14 -8.298679 1 O s
97 -7.515514 4 C s 277 -6.226168 10 N py
215 -6.071117 8 C py 276 -5.982377 10 N px
Vector 180 Occ=0.000000D+00 E= 1.279424D+00
MO Center= -5.7D-01, 7.2D-01, -6.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.229225 4 C px 104 -1.178555 4 C pz
98 -1.006876 4 C px 100 0.946518 4 C pz
141 -0.931216 5 C dxy 44 -0.877766 2 N px
40 0.860604 2 N px 46 0.841757 2 N pz
144 0.837163 5 C dyz 42 -0.815755 2 N pz
Vector 181 Occ=0.000000D+00 E= 1.297757D+00
MO Center= 8.3D-01, -7.3D-01, 9.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.742977 10 N s 130 10.382036 5 C s
159 -8.558130 6 C s 188 -7.950892 7 C s
14 7.273485 1 O s 300 7.210384 11 O s
101 6.646623 4 C s 133 6.566885 5 C pz
131 6.329350 5 C px 304 -6.293614 11 O s
Vector 182 Occ=0.000000D+00 E= 1.303793D+00
MO Center= -2.0D-01, 5.7D-01, -2.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.734110 9 C s 155 -11.425562 6 C s
99 8.764700 4 C py 72 -8.158913 3 O s
126 -7.505196 5 C s 14 7.219025 1 O s
45 -6.744669 2 N py 244 5.654125 9 C py
186 5.382471 7 C py 97 -5.322149 4 C s
Vector 183 Occ=0.000000D+00 E= 1.328069D+00
MO Center= 3.4D-03, -5.8D-01, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.374136 8 C s 271 -11.100977 10 N s
343 9.218538 13 O s 245 -7.776543 9 C pz
242 -7.348324 9 C s 275 -7.339253 10 N s
215 -7.176417 8 C py 99 7.067462 4 C py
243 -7.095110 9 C px 188 6.377281 7 C s
Vector 184 Occ=0.000000D+00 E= 1.331212D+00
MO Center= -2.6D-01, 7.5D-01, -3.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 20.757510 9 C s 130 14.139581 5 C s
43 -12.125738 2 N s 97 -11.851225 4 C s
304 11.153321 11 O s 190 -10.607831 7 C py
188 -9.760089 7 C s 343 -9.446576 13 O s
133 8.194518 5 C pz 131 8.153195 5 C px
Vector 185 Occ=0.000000D+00 E= 1.331915D+00
MO Center= 1.8D-01, -2.0D-01, 2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.554130 8 C px 220 -1.449052 8 C pz
189 -1.243736 7 C px 247 -1.249310 9 C px
102 1.228293 4 C px 214 -1.192381 8 C px
191 1.172013 7 C pz 216 1.155857 8 C pz
249 1.152792 9 C pz 104 -1.144253 4 C pz
Vector 186 Occ=0.000000D+00 E= 1.343304D+00
MO Center= 6.3D-02, -3.7D-02, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.410769 9 C s 184 14.801370 7 C s
275 -13.008740 10 N s 14 10.982519 1 O s
99 9.559691 4 C py 213 -8.369515 8 C s
45 -7.850911 2 N py 244 7.850894 9 C py
97 -7.670973 4 C s 343 7.705723 13 O s
Vector 187 Occ=0.000000D+00 E= 1.354200D+00
MO Center= 5.9D-02, -2.0D-01, 8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.977872 2 N s 72 -11.184608 3 O s
368 -9.989036 14 O s 242 -8.214722 9 C s
275 7.448793 10 N s 130 -7.388501 5 C s
188 6.947135 7 C s 190 6.509610 7 C py
304 -5.913441 11 O s 131 -5.858973 5 C px
Vector 188 Occ=0.000000D+00 E= 1.379111D+00
MO Center= -4.4D-01, -2.2D-01, -4.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.676084 3 O s 188 -7.246240 7 C s
126 7.195427 5 C s 215 7.195216 8 C py
343 -6.740790 13 O s 130 6.561063 5 C s
43 -6.434542 2 N s 155 -6.271647 6 C s
159 -6.231455 6 C s 245 6.199373 9 C pz
Vector 189 Occ=0.000000D+00 E= 1.387313D+00
MO Center= 2.3D-01, 8.2D-01, 1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.051321 6 C dxx 174 -1.054890 6 C dzz
261 -0.800992 9 C dzz 127 0.755060 5 C px
256 0.746364 9 C dxx 257 -0.740417 9 C dxy
216 0.709495 8 C pz 129 -0.694411 5 C pz
214 -0.676890 8 C px 156 -0.631358 6 C px
Vector 190 Occ=0.000000D+00 E= 1.397609D+00
MO Center= 1.2D-01, -8.0D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 17.286847 10 N s 343 -10.297914 13 O s
213 -9.554084 8 C s 339 8.457217 13 O s
242 7.394280 9 C s 219 6.516429 8 C py
72 -5.765272 3 O s 184 -5.173171 7 C s
271 -4.865632 10 N s 97 -4.540061 4 C s
Vector 191 Occ=0.000000D+00 E= 1.401823D+00
MO Center= 3.0D-01, 5.8D-01, 2.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.171699 6 C s 368 -9.155143 14 O s
43 6.808405 2 N s 187 6.034871 7 C pz
216 -5.594513 8 C pz 185 5.527340 7 C px
99 -5.390001 4 C py 242 -5.386231 9 C s
184 5.144012 7 C s 68 5.052463 3 O s
Vector 192 Occ=0.000000D+00 E= 1.416317D+00
MO Center= -3.7D-01, 2.4D-01, -4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.312440 1 O s 45 -10.520150 2 N py
184 -10.565270 7 C s 72 -8.531510 3 O s
188 6.737981 7 C s 97 5.354053 4 C s
132 -5.104786 5 C py 248 -4.985273 9 C py
159 4.823788 6 C s 215 4.818034 8 C py
Vector 193 Occ=0.000000D+00 E= 1.423343D+00
MO Center= 1.5D-01, 8.2D-01, 8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.425176 6 C dxy 173 -1.388567 6 C dyz
156 -1.181778 6 C px 158 1.103667 6 C pz
185 0.995703 7 C px 187 -0.929244 7 C pz
141 -0.878820 5 C dxy 260 0.815912 9 C dyz
257 -0.755154 9 C dxy 144 0.730118 5 C dyz
Vector 194 Occ=0.000000D+00 E= 1.435434D+00
MO Center= -7.1D-02, -1.1D-01, -6.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.460315 2 N s 304 13.058935 11 O s
275 -10.714036 10 N s 72 -9.275190 3 O s
242 -8.727305 9 C s 68 8.129134 3 O s
188 7.461582 7 C s 300 -7.239528 11 O s
184 6.714249 7 C s 213 6.709685 8 C s
Vector 195 Occ=0.000000D+00 E= 1.443677D+00
MO Center= -1.0D+00, -4.1D-01, -1.0D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.034253 13 O s 43 11.240320 2 N s
130 -9.756674 5 C s 304 -8.230467 11 O s
190 7.905939 7 C py 72 -7.051047 3 O s
159 6.786611 6 C s 188 6.567260 7 C s
101 -6.259972 4 C s 277 6.161324 10 N py
Vector 196 Occ=0.000000D+00 E= 1.446215D+00
MO Center= 1.9D-01, 2.7D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.324966 5 C s 242 -9.083184 9 C s
304 8.795466 11 O s 14 7.961229 1 O s
72 -6.646964 3 O s 155 -6.514667 6 C s
343 -6.216474 13 O s 45 -6.008523 2 N py
10 -5.201575 1 O s 278 -5.092530 10 N pz
Vector 197 Occ=0.000000D+00 E= 1.454913D+00
MO Center= 2.3D-01, -1.8D-03, 2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.086941 4 C dxy 199 1.087755 7 C dxy
202 -1.075328 7 C dyz 231 -1.057456 8 C dyz
115 -1.021262 4 C dyz 228 1.014369 8 C dxy
140 0.639896 5 C dxx 145 -0.631700 5 C dzz
227 0.620593 8 C dxx 232 -0.502792 8 C dzz
Vector 198 Occ=0.000000D+00 E= 1.462152D+00
MO Center= -7.0D-01, -1.5D-02, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.705871 1 O s 213 -10.404077 8 C s
304 -10.159933 11 O s 242 -9.959168 9 C s
155 9.725708 6 C s 45 -9.513448 2 N py
188 9.536370 7 C s 130 -9.386087 5 C s
275 8.805154 10 N s 99 -8.226770 4 C py
Vector 199 Occ=0.000000D+00 E= 1.470616D+00
MO Center= -1.6D-01, 8.8D-01, -2.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.672672 8 C s 275 -10.072421 10 N s
99 7.341817 4 C py 368 -7.294544 14 O s
304 5.544339 11 O s 245 -4.669369 9 C pz
242 4.509059 9 C s 244 4.150993 9 C py
243 -4.012975 9 C px 97 -3.965216 4 C s
Vector 200 Occ=0.000000D+00 E= 1.510068D+00
MO Center= -4.1D-02, -3.4D-01, -1.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.091170 8 C dxy 231 -0.937926 8 C dyz
141 -0.902940 5 C dxy 144 0.826853 5 C dyz
111 -0.689530 4 C dxx 116 0.647757 4 C dzz
286 0.582105 10 N dxy 115 0.532542 4 C dyz
232 0.533721 8 C dzz 289 -0.517893 10 N dyz
Vector 201 Occ=0.000000D+00 E= 1.513475D+00
MO Center= 1.4D-01, -9.2D-02, 1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 19.432931 8 C s 97 -12.861498 4 C s
184 -12.567164 7 C s 126 9.818109 5 C s
343 9.157286 13 O s 304 -8.070320 11 O s
300 7.960320 11 O s 72 -7.206644 3 O s
155 -7.090257 6 C s 278 6.988937 10 N pz
Vector 202 Occ=0.000000D+00 E= 1.530357D+00
MO Center= 7.0D-02, 7.1D-01, 7.2D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.268138 4 C s 242 -14.709470 9 C s
99 -12.891785 4 C py 244 -8.304961 9 C py
130 6.072833 5 C s 126 5.719903 5 C s
41 5.534922 2 N py 10 -4.653276 1 O s
68 4.485356 3 O s 248 -4.460955 9 C py
Vector 203 Occ=0.000000D+00 E= 1.544907D+00
MO Center= -1.0D-01, 1.6D+00, -2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.406833 5 C s 99 -12.776502 4 C py
97 -10.949420 4 C s 242 -9.626376 9 C s
128 -8.922561 5 C py 213 5.848088 8 C s
215 5.341674 8 C py 244 -5.223319 9 C py
127 -4.361047 5 C px 157 4.090623 6 C py
Vector 204 Occ=0.000000D+00 E= 1.554837D+00
MO Center= 7.0D-02, 1.1D+00, -2.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 23.683112 9 C s 97 -18.118619 4 C s
184 -15.973284 7 C s 155 11.925891 6 C s
213 -10.874359 8 C s 216 7.925357 8 C pz
214 7.652332 8 C px 43 6.044404 2 N s
244 5.789540 9 C py 100 -4.819199 4 C pz
Vector 205 Occ=0.000000D+00 E= 1.570025D+00
MO Center= 4.7D-01, 2.4D-01, 4.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -16.197943 9 C s 213 15.153894 8 C s
97 -12.090018 4 C s 216 -12.072678 8 C pz
214 -11.353306 8 C px 126 9.758043 5 C s
368 -8.539120 14 O s 186 -8.376149 7 C py
300 -6.898531 11 O s 273 6.489542 10 N py
Vector 206 Occ=0.000000D+00 E= 1.617928D+00
MO Center= 1.7D-01, 4.1D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 26.194774 4 C s 242 -22.983111 9 C s
213 18.490405 8 C s 155 11.087998 6 C s
126 -8.379210 5 C s 244 -7.335224 9 C py
184 -6.977370 7 C s 93 -4.561108 4 C s
216 -4.335550 8 C pz 128 4.251699 5 C py
Vector 207 Occ=0.000000D+00 E= 1.618506D+00
MO Center= -6.1D-01, -1.3D-01, -6.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.388432 9 C dxy 260 -1.377038 9 C dyz
116 0.983265 4 C dzz 141 -0.847980 5 C dxy
228 -0.803804 8 C dxy 111 -0.797315 4 C dxx
98 -0.744792 4 C px 231 0.717082 8 C dyz
158 0.702573 6 C pz 173 -0.700081 6 C dyz
Vector 208 Occ=0.000000D+00 E= 1.624048D+00
MO Center= 2.0D-01, 4.8D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.588584 8 C s 186 11.416497 7 C py
215 10.540241 8 C py 242 -10.028187 9 C s
275 -9.115962 10 N s 126 8.358529 5 C s
99 -7.253170 4 C py 184 -6.682345 7 C s
155 -6.586341 6 C s 97 6.223137 4 C s
Vector 209 Occ=0.000000D+00 E= 1.636376D+00
MO Center= -1.1D+00, 1.5D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.692976 4 C dxy 115 -0.677723 4 C dyz
28 -0.569873 1 O dyz 83 0.565112 3 O dxy
25 0.537113 1 O dxy 144 -0.498623 5 C dyz
86 -0.492583 3 O dyz 141 0.458937 5 C dxy
261 0.461087 9 C dzz 256 -0.443219 9 C dxx
Vector 210 Occ=0.000000D+00 E= 1.644447D+00
MO Center= 7.5D-01, 4.9D-01, 7.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.949279 7 C s 155 -13.985422 6 C s
213 -10.761873 8 C s 99 10.066512 4 C py
215 -8.943621 8 C py 97 -8.656469 4 C s
186 -7.664121 7 C py 214 -7.622815 8 C px
245 -7.296109 9 C pz 216 -7.249451 8 C pz
Vector 211 Occ=0.000000D+00 E= 1.650292D+00
MO Center= -2.7D-01, 7.9D-02, -3.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.358721 4 C dxy 115 -1.256460 4 C dyz
140 0.814302 5 C dxx 145 -0.780396 5 C dzz
257 0.664503 9 C dxy 261 0.579145 9 C dzz
260 -0.532749 9 C dyz 256 -0.508461 9 C dxx
174 -0.477145 6 C dzz 169 0.474585 6 C dxx
Vector 212 Occ=0.000000D+00 E= 1.662783D+00
MO Center= 2.6D-01, 3.2D-01, 2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -22.416253 6 C s 126 21.054859 5 C s
242 20.658734 9 C s 184 16.934076 7 C s
97 -14.688855 4 C s 213 -12.685818 8 C s
39 -5.977226 2 N s 157 5.726650 6 C py
372 -5.720919 14 O s 186 5.651993 7 C py
Vector 213 Occ=0.000000D+00 E= 1.695500D+00
MO Center= -1.6D-01, 3.2D-01, -2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.197121 5 C s 155 -12.803195 6 C s
216 7.582124 8 C pz 214 7.157843 8 C px
245 6.792415 9 C pz 243 6.381766 9 C px
213 -6.035538 8 C s 99 -5.795531 4 C py
39 -5.086614 2 N s 273 -4.924711 10 N py
Vector 214 Occ=0.000000D+00 E= 1.713710D+00
MO Center= -7.4D-01, -3.3D-01, -7.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.898654 2 N s 216 5.056630 8 C pz
271 -4.966287 10 N s 186 4.879584 7 C py
214 4.844282 8 C px 242 4.283697 9 C s
368 3.924629 14 O s 100 3.716222 4 C pz
244 -3.637361 9 C py 155 -3.504244 6 C s
Vector 215 Occ=0.000000D+00 E= 1.730752D+00
MO Center= 5.8D-01, 7.0D-01, 5.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.428833 8 C s 271 -7.329266 10 N s
215 -7.132655 8 C py 188 6.202800 7 C s
133 -5.645858 5 C pz 130 -5.533896 5 C s
128 5.494821 5 C py 131 -5.210652 5 C px
242 -5.109780 9 C s 99 4.986233 4 C py
Vector 216 Occ=0.000000D+00 E= 1.741169D+00
MO Center= -2.7D-01, -1.3D-01, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.276218 10 N s 184 -6.418283 7 C s
215 5.542578 8 C py 213 4.756962 8 C s
187 3.081670 7 C pz 185 2.926778 7 C px
248 -2.769782 9 C py 304 -2.657247 11 O s
244 -2.614060 9 C py 368 -2.590358 14 O s
Vector 217 Occ=0.000000D+00 E= 1.743458D+00
MO Center= 4.4D-01, -8.1D-01, 5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.037710 7 C dxy 202 -0.973712 7 C dyz
232 -0.968184 8 C dzz 227 0.960343 8 C dxx
112 -0.869681 4 C dxy 115 0.855622 4 C dyz
170 0.773900 6 C dxy 144 0.760403 5 C dyz
141 -0.734026 5 C dxy 256 0.729386 9 C dxx
Vector 218 Occ=0.000000D+00 E= 1.774606D+00
MO Center= 7.4D-01, -1.8D-01, 8.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.249482 9 C s 273 -5.833101 10 N py
339 -5.213548 13 O s 216 3.974188 8 C pz
99 3.545858 4 C py 214 3.515039 8 C px
275 -3.426210 10 N s 128 2.986758 5 C py
300 2.777026 11 O s 213 -2.738005 8 C s
Vector 219 Occ=0.000000D+00 E= 1.811378D+00
MO Center= 3.5D-01, 2.3D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.592212 9 C s 213 4.538848 8 C s
39 -4.023588 2 N s 271 -3.408511 10 N s
300 -2.921705 11 O s 339 2.620121 13 O s
274 2.485678 10 N pz 130 -2.445444 5 C s
188 2.407991 7 C s 272 2.384966 10 N px
Vector 220 Occ=0.000000D+00 E= 1.818353D+00
MO Center= -1.3D+00, 4.4D-01, -1.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.159352 4 C dzz 111 1.151625 4 C dxx
260 0.943085 9 C dyz 40 0.924939 2 N px
257 -0.917011 9 C dxy 42 -0.865374 2 N pz
141 0.730818 5 C dxy 53 0.617416 2 N dxx
58 -0.614105 2 N dzz 144 -0.610479 5 C dyz
Vector 221 Occ=0.000000D+00 E= 1.858093D+00
MO Center= -2.2D-01, 6.0D-01, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.773823 2 N s 97 -4.951335 4 C s
389 -3.991880 15 H s 42 3.693645 2 N pz
98 3.589489 4 C px 100 3.593677 4 C pz
213 -3.562672 8 C s 40 3.340422 2 N px
186 -3.222531 7 C py 271 2.849320 10 N s
Vector 222 Occ=0.000000D+00 E= 1.871448D+00
MO Center= 9.3D-01, -2.9D-01, 1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.508797 7 C dxy 202 -1.448778 7 C dyz
228 1.349974 8 C dxy 231 -1.352052 8 C dyz
112 -1.160021 4 C dxy 115 1.129079 4 C dyz
257 -0.860774 9 C dxy 144 0.778282 5 C dyz
174 0.731736 6 C dzz 141 -0.718970 5 C dxy
Vector 223 Occ=0.000000D+00 E= 1.881881D+00
MO Center= -1.6D-01, -1.9D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.670729 10 N s 184 6.458098 7 C s
215 -4.948682 8 C py 273 -4.377983 10 N py
130 3.778935 5 C s 216 3.603995 8 C pz
188 -3.290416 7 C s 214 2.944957 8 C px
186 2.880195 7 C py 187 -2.888978 7 C pz
Vector 224 Occ=0.000000D+00 E= 1.919038D+00
MO Center= -1.5D-01, 3.5D-01, -1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.178018 10 N s 216 -6.427763 8 C pz
39 -6.385241 2 N s 100 -6.060721 4 C pz
186 -5.902239 7 C py 214 -5.561628 8 C px
273 5.539085 10 N py 215 5.395916 8 C py
98 -5.312698 4 C px 126 4.888538 5 C s
Vector 225 Occ=0.000000D+00 E= 1.964663D+00
MO Center= 5.0D-01, -4.8D-01, 5.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 8.275820 7 C py 215 7.311091 8 C py
214 5.867226 8 C px 216 5.537092 8 C pz
97 -5.380414 4 C s 99 -5.250162 4 C py
242 5.152157 9 C s 128 -4.212616 5 C py
274 -3.695850 10 N pz 272 -3.653489 10 N px
Vector 226 Occ=0.000000D+00 E= 2.003152D+00
MO Center= -1.0D+00, 3.0D-01, -1.1D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.240225 2 N s 271 7.730311 10 N s
273 4.573622 10 N py 99 4.184880 4 C py
41 -4.066637 2 N py 126 -3.838016 5 C s
216 -3.780125 8 C pz 68 -3.700643 3 O s
43 -3.451265 2 N s 214 -3.388921 8 C px
Vector 227 Occ=0.000000D+00 E= 2.020911D+00
MO Center= -1.5D+00, 7.3D-02, -1.6D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.750493 9 C s 39 -12.310324 2 N s
99 7.411032 4 C py 41 -6.117281 2 N py
10 4.697306 1 O s 213 -4.568350 8 C s
216 4.458081 8 C pz 214 4.312642 8 C px
43 4.006946 2 N s 271 -3.900948 10 N s
Vector 228 Occ=0.000000D+00 E= 2.037511D+00
MO Center= 2.9D-02, -1.8D-01, 4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 20.240301 9 C s 213 -9.391899 8 C s
97 -7.647701 4 C s 99 7.240350 4 C py
271 6.554369 10 N s 216 6.313302 8 C pz
214 5.956380 8 C px 244 5.450642 9 C py
41 -4.112130 2 N py 100 -3.114703 4 C pz
Vector 229 Occ=0.000000D+00 E= 2.054993D+00
MO Center= -7.7D-02, -9.3D-02, -7.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.487983 2 N s 271 -13.366464 10 N s
215 -7.685866 8 C py 98 5.141386 4 C px
100 5.027464 4 C pz 273 -4.893498 10 N py
99 4.597808 4 C py 130 -4.209882 5 C s
126 -3.962468 5 C s 188 3.780206 7 C s
Vector 230 Occ=0.000000D+00 E= 2.088349D+00
MO Center= 1.4D+00, -2.8D-01, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -0.913917 7 C dzz 198 0.871533 7 C dxx
382 0.840405 14 O dxx 387 -0.826468 14 O dzz
369 -0.725115 14 O px 272 0.677336 10 N px
371 0.678462 14 O pz 274 -0.656690 10 N pz
218 0.619787 8 C px 276 -0.607955 10 N px
Vector 231 Occ=0.000000D+00 E= 2.104094D+00
MO Center= 1.1D-01, -2.1D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.760733 10 N s 39 -10.388696 2 N s
242 -9.819713 9 C s 215 6.991489 8 C py
216 -6.128273 8 C pz 273 5.440356 10 N py
97 5.144776 4 C s 214 -5.134388 8 C px
99 -4.880826 4 C py 244 -4.869389 9 C py
Vector 232 Occ=0.000000D+00 E= 2.119920D+00
MO Center= -4.9D-01, 8.4D-03, -5.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.848172 10 N s 213 4.704084 8 C s
215 3.715791 8 C py 322 3.484411 12 H s
259 3.205416 9 C dyy 242 -2.944264 9 C s
372 -2.767238 14 O s 230 -2.640084 8 C dyy
142 2.407155 5 C dxz 238 2.140604 9 C s
Vector 233 Occ=0.000000D+00 E= 2.183724D+00
MO Center= -5.8D-01, 9.3D-01, -7.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.015096 9 C s 99 4.517723 4 C py
39 -4.401190 2 N s 155 -3.834632 6 C s
244 2.780396 9 C py 130 -2.727962 5 C s
97 -2.663384 4 C s 142 -2.579012 5 C dxz
271 -2.483362 10 N s 114 2.244732 4 C dyy
Vector 234 Occ=0.000000D+00 E= 2.187299D+00
MO Center= 1.3D+00, -6.0D-01, 1.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.082311 14 O dxy 386 -0.953202 14 O dyz
286 -0.898308 10 N dxy 289 0.859653 10 N dyz
357 0.750526 13 O dyz 354 -0.738380 13 O dxy
228 -0.731412 8 C dxy 327 0.648315 12 H px
231 0.613566 8 C dyz 329 -0.614813 12 H pz
Vector 235 Occ=0.000000D+00 E= 2.208417D+00
MO Center= 8.9D-01, -4.6D-01, 9.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.946168 10 N s 184 -4.969514 7 C s
201 4.665784 7 C dyy 215 3.827039 8 C py
209 -3.391967 8 C s 130 3.182573 5 C s
267 -2.840974 10 N s 144 2.767929 5 C dyz
242 2.733165 9 C s 141 2.700819 5 C dxy
Vector 236 Occ=0.000000D+00 E= 2.211073D+00
MO Center= -1.8D+00, 6.4D-01, -2.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.110110 1 O dxy 83 -1.033162 3 O dxy
28 -1.024429 1 O dyz 86 0.984549 3 O dyz
58 0.956006 2 N dzz 53 -0.941758 2 N dxx
102 0.766773 4 C px 104 -0.719727 4 C pz
44 -0.682500 2 N px 40 0.656145 2 N px
Vector 237 Occ=0.000000D+00 E= 2.226837D+00
MO Center= 1.4D+00, -9.4D-01, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.119371 8 C dxy 231 -1.013943 8 C dyz
198 0.832032 7 C dxx 290 0.832538 10 N dzz
203 -0.822690 7 C dzz 285 -0.794934 10 N dxx
314 -0.729879 11 O dxx 369 -0.711112 14 O px
286 0.677814 10 N dxy 319 0.676305 11 O dzz
Vector 238 Occ=0.000000D+00 E= 2.288754D+00
MO Center= 5.0D-02, -1.2D-01, 6.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 9.166312 16 H s 259 -7.193897 9 C dyy
257 -5.654620 9 C dxy 113 5.349248 4 C dxz
238 -5.041467 9 C s 260 -4.860854 9 C dyz
43 4.260550 2 N s 97 -4.181955 4 C s
242 3.867449 9 C s 116 3.829969 4 C dzz
Vector 239 Occ=0.000000D+00 E= 2.342190D+00
MO Center= 2.7D-01, 5.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.729219 15 H s 113 4.148043 4 C dxz
39 -3.801080 2 N s 43 3.727359 2 N s
184 -3.724698 7 C s 143 -3.640253 5 C dyy
97 -3.616837 4 C s 271 -3.430956 10 N s
372 3.396163 14 O s 144 3.359964 5 C dyz
Vector 240 Occ=0.000000D+00 E= 2.346117D+00
MO Center= -2.4D-01, -7.0D-01, -1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.229108 2 N dxy 57 -1.165266 2 N dyz
289 -0.995253 10 N dyz 286 0.961064 10 N dxy
354 0.861954 13 O dxy 357 -0.849719 13 O dyz
86 -0.630598 3 O dyz 83 0.598421 3 O dxy
25 0.572123 1 O dxy 285 0.566194 10 N dxx
Vector 241 Occ=0.000000D+00 E= 2.386110D+00
MO Center= -5.1D-01, -1.9D-01, -5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.456434 2 N dxy 57 -1.364868 2 N dyz
112 -1.008006 4 C dxy 115 0.958543 4 C dyz
199 0.774208 7 C dxy 202 -0.749746 7 C dyz
25 0.718018 1 O dxy 289 0.703784 10 N dyz
354 -0.699444 13 O dxy 357 0.681619 13 O dyz
Vector 242 Occ=0.000000D+00 E= 2.389164D+00
MO Center= -8.7D-02, -1.1D-01, -8.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.303920 10 N s 300 -4.886628 11 O s
39 -4.480153 2 N s 322 4.219127 12 H s
242 -3.918295 9 C s 372 -3.429492 14 O s
99 -3.026976 4 C py 273 2.887233 10 N py
399 -2.795399 16 H s 56 2.546237 2 N dyy
Vector 243 Occ=0.000000D+00 E= 2.495873D+00
MO Center= 7.4D-01, 6.9D-02, 7.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.228555 14 O s 271 -6.932160 10 N s
39 -6.366207 2 N s 184 -6.148639 7 C s
242 5.069927 9 C s 186 4.752577 7 C py
216 4.601500 8 C pz 214 4.542732 8 C px
322 -4.506720 12 H s 370 -3.194026 14 O py
Vector 244 Occ=0.000000D+00 E= 2.543485D+00
MO Center= 9.3D-01, -5.2D-01, 1.0D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.138565 11 O s 271 -4.458647 10 N s
230 3.809199 8 C dyy 328 3.664448 12 H py
130 3.339108 5 C s 188 -3.274000 7 C s
273 -3.282934 10 N py 215 -3.035236 8 C py
399 3.035931 16 H s 231 -2.942794 8 C dyz
Vector 245 Occ=0.000000D+00 E= 2.569307D+00
MO Center= 1.3D+00, -1.1D+00, 1.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.920526 11 O s 275 4.764975 10 N s
215 3.869776 8 C py 274 -3.770595 10 N pz
272 -3.419808 10 N px 303 -3.179079 11 O pz
186 3.070410 7 C py 301 -3.017967 11 O px
97 -2.895972 4 C s 304 -2.893518 11 O s
Vector 246 Occ=0.000000D+00 E= 2.625276D+00
MO Center= 3.3D-01, 2.8D-01, 3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 10.661923 14 O s 10 4.054136 1 O s
187 -3.920965 7 C pz 185 -3.519403 7 C px
39 -3.240773 2 N s 97 3.211297 4 C s
180 -2.841882 7 C s 216 2.841495 8 C pz
201 -2.761368 7 C dyy 213 -2.717836 8 C s
Vector 247 Occ=0.000000D+00 E= 2.630963D+00
MO Center= -1.2D+00, 3.2D-01, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.503104 2 N s 10 -6.183726 1 O s
368 5.779258 14 O s 68 -5.400104 3 O s
43 -4.699327 2 N s 12 3.007572 1 O py
70 -2.781957 3 O py 242 2.662152 9 C s
300 2.659629 11 O s 339 -2.536906 13 O s
Vector 248 Occ=0.000000D+00 E= 2.659542D+00
MO Center= -4.7D-01, -1.4D+00, -3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.964529 13 O s 68 -6.735171 3 O s
41 -5.513073 2 N py 99 4.743328 4 C py
271 -4.668671 10 N s 273 4.449433 10 N py
341 3.850927 13 O py 10 3.555689 1 O s
214 -3.225527 8 C px 216 -3.176749 8 C pz
Vector 249 Occ=0.000000D+00 E= 2.667003D+00
MO Center= 6.2D-02, -9.6D-01, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.014980 10 N s 242 4.938312 9 C s
339 -4.725027 13 O s 10 4.312253 1 O s
41 -4.099978 2 N py 368 3.784794 14 O s
99 3.677818 4 C py 322 -3.558766 12 H s
372 3.403012 14 O s 130 3.341539 5 C s
Vector 250 Occ=0.000000D+00 E= 2.695986D+00
MO Center= -5.4D-01, -8.7D-02, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.606911 9 C s 368 -6.211258 14 O s
41 -5.961953 2 N py 68 -5.270133 3 O s
10 5.160431 1 O s 99 4.636274 4 C py
339 -4.546098 13 O s 244 3.178114 9 C py
272 -3.123992 10 N px 274 -3.133356 10 N pz
Vector 251 Occ=0.000000D+00 E= 2.735025D+00
MO Center= 1.5D-01, 6.0D-01, 9.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.471650 9 C px 181 0.467018 7 C px
210 0.466851 8 C px 94 0.442630 4 C px
183 -0.443646 7 C pz 212 -0.426982 8 C pz
241 -0.424325 9 C pz 96 -0.411880 4 C pz
235 -0.409851 9 C px 177 -0.396463 7 C px
Vector 252 Occ=0.000000D+00 E= 2.754123D+00
MO Center= -1.0D-01, 3.4D-01, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.567520 10 N s 399 4.353259 16 H s
188 4.118578 7 C s 115 -4.014295 4 C dyz
130 -3.992582 5 C s 322 3.910746 12 H s
112 -3.838038 4 C dxy 271 3.637408 10 N s
231 -3.457268 8 C dyz 155 3.349354 6 C s
Vector 253 Occ=0.000000D+00 E= 2.785922D+00
MO Center= 1.5D+00, -8.4D-02, 1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.478000 12 H s 300 -4.520380 11 O s
186 -3.728304 7 C py 213 -3.563848 8 C s
368 -3.423639 14 O s 339 3.312342 13 O s
214 -3.293546 8 C px 273 3.238316 10 N py
216 -3.210514 8 C pz 130 -3.058148 5 C s
Vector 254 Occ=0.000000D+00 E= 2.834918D+00
MO Center= -1.7D+00, 4.2D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.185888 2 N s 39 5.482371 2 N s
126 -4.137604 5 C s 213 4.072457 8 C s
271 -3.970697 10 N s 114 -3.738817 4 C dyy
14 -3.626267 1 O s 155 3.546762 6 C s
368 -3.222169 14 O s 72 -3.119792 3 O s
Vector 255 Occ=0.000000D+00 E= 2.894513D+00
MO Center= 4.4D-01, -2.7D-01, 5.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.797447 9 C s 271 4.737686 10 N s
275 4.654126 10 N s 322 4.165588 12 H s
242 -4.001730 9 C s 273 3.856904 10 N py
229 -3.661928 8 C dxz 130 -3.603678 5 C s
188 3.549020 7 C s 304 -3.354389 11 O s
Vector 256 Occ=0.000000D+00 E= 2.932084D+00
MO Center= 1.3D+00, -1.1D+00, 1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.461058 14 O s 271 -4.675794 10 N s
328 -4.044712 12 H py 186 3.715998 7 C py
242 3.658972 9 C s 188 3.589799 7 C s
130 -3.536310 5 C s 300 -3.197809 11 O s
159 3.078108 6 C s 372 -3.020088 14 O s
Vector 257 Occ=0.000000D+00 E= 2.947552D+00
MO Center= 2.1D-02, 1.1D+00, -8.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.937112 5 C px 125 -0.880118 5 C pz
119 -0.690292 5 C px 121 0.649417 5 C pz
210 -0.537305 8 C px 181 -0.516181 7 C px
112 -0.507081 4 C dxy 212 0.505662 8 C pz
115 0.495723 4 C dyz 183 0.486592 7 C pz
Vector 258 Occ=0.000000D+00 E= 2.952338D+00
MO Center= -3.6D-01, 5.0D-01, -4.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.927986 4 C px 96 -0.872009 4 C pz
90 -0.663985 4 C px 210 -0.667253 8 C px
212 0.628414 8 C pz 92 0.623450 4 C pz
123 -0.469565 5 C px 206 0.468587 8 C px
125 0.443038 5 C pz 208 -0.441029 8 C pz
Vector 259 Occ=0.000000D+00 E= 2.989860D+00
MO Center= 1.6D-01, 2.1D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.944169 9 C px 241 -0.887893 9 C pz
181 -0.733771 7 C px 183 0.692099 7 C pz
235 -0.657180 9 C px 237 0.617739 9 C pz
177 0.503285 7 C px 179 -0.474073 7 C pz
152 0.432011 6 C px 154 -0.406148 6 C pz
Vector 260 Occ=0.000000D+00 E= 3.003957D+00
MO Center= 6.6D-01, 6.2D-01, 6.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -0.762575 8 C px 152 0.728664 6 C px
212 0.716168 8 C pz 154 -0.685295 6 C pz
181 0.665758 7 C px 183 -0.628694 7 C pz
199 -0.607272 7 C dxy 202 0.532647 7 C dyz
206 0.534393 8 C px 148 -0.522507 6 C px
Vector 261 Occ=0.000000D+00 E= 3.036939D+00
MO Center= 1.5D+00, 5.1D-03, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 7.058705 12 H s 321 -4.002611 12 H s
275 -3.544741 10 N s 184 -3.046098 7 C s
278 -2.752761 10 N pz 220 2.653889 8 C pz
276 -2.528979 10 N px 218 2.333947 8 C px
130 -2.249255 5 C s 45 2.144185 2 N py
Vector 262 Occ=0.000000D+00 E= 3.123763D+00
MO Center= -3.2D-01, 1.1D+00, -4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.265888 5 C s 389 4.943090 15 H s
128 -3.735039 5 C py 343 3.551900 13 O s
399 -3.536875 16 H s 122 -3.453819 5 C s
213 3.329819 8 C s 244 -3.248395 9 C py
215 3.216300 8 C py 242 -3.218101 9 C s
Vector 263 Occ=0.000000D+00 E= 3.155553D+00
MO Center= 4.7D-01, 4.4D-01, 4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.854738 9 C s 213 -4.670040 8 C s
72 -4.149825 3 O s 45 -3.698289 2 N py
275 -3.264190 10 N s 244 2.569319 9 C py
215 -2.414931 8 C py 399 2.374082 16 H s
14 2.360105 1 O s 271 -2.025386 10 N s
Vector 264 Occ=0.000000D+00 E= 3.187239D+00
MO Center= 1.3D-01, 7.4D-01, 7.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.661217 6 C px 154 -0.622599 6 C pz
257 -0.605488 9 C dxy 260 0.597081 9 C dyz
181 -0.572701 7 C px 239 -0.553186 9 C px
123 -0.545150 5 C px 183 0.539080 7 C pz
218 0.531056 8 C px 102 0.524469 4 C px
Vector 265 Occ=0.000000D+00 E= 3.226745D+00
MO Center= 8.6D-03, 7.1D-01, -5.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.607160 4 C dxy 109 -0.554546 4 C dyz
112 -0.491849 4 C dxy 251 -0.464737 9 C dxy
115 0.447514 4 C dyz 193 0.422026 7 C dxy
196 -0.405213 7 C dyz 134 -0.394207 5 C dxx
139 0.379264 5 C dzz 255 -0.379817 9 C dzz
Vector 266 Occ=0.000000D+00 E= 3.259423D+00
MO Center= -3.5D-01, 2.8D-01, -4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.773342 9 C s 97 -6.145473 4 C s
213 -5.994693 8 C s 126 5.566299 5 C s
43 5.132283 2 N s 184 3.769474 7 C s
244 3.742074 9 C py 72 -3.474064 3 O s
275 3.252131 10 N s 343 -2.854065 13 O s
Vector 267 Occ=0.000000D+00 E= 3.273114D+00
MO Center= 2.6D-01, 7.0D-01, 2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.448448 6 C px 135 0.437952 5 C dxy
154 -0.421046 6 C pz 164 0.399698 6 C dxy
167 -0.391438 6 C dyz 138 -0.376781 5 C dyz
197 -0.359821 7 C dzz 254 0.360476 9 C dyz
192 0.332889 7 C dxx 250 -0.329341 9 C dxx
Vector 268 Occ=0.000000D+00 E= 3.310806D+00
MO Center= 8.5D-01, -6.0D-01, 9.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.447063 10 N s 304 -7.669219 11 O s
213 6.286519 8 C s 300 6.243603 11 O s
368 -5.925539 14 O s 242 -5.273433 9 C s
184 -4.654685 7 C s 215 4.160546 8 C py
14 -3.771669 1 O s 159 -3.790493 6 C s
Vector 269 Occ=0.000000D+00 E= 3.362687D+00
MO Center= 3.6D-02, -1.4D+00, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 12.634492 13 O s 43 9.718683 2 N s
339 -9.240164 13 O s 304 -7.302340 11 O s
72 -6.294120 3 O s 68 6.194026 3 O s
130 -6.009845 5 C s 242 -5.404208 9 C s
277 5.373545 10 N py 190 5.329744 7 C py
Vector 270 Occ=0.000000D+00 E= 3.376003D+00
MO Center= -6.6D-01, -6.4D-01, -6.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.003949 3 O s 68 -8.590133 3 O s
304 -7.294184 11 O s 242 6.819351 9 C s
300 6.396331 11 O s 43 -5.539864 2 N s
45 4.768743 2 N py 213 -4.753340 8 C s
97 -4.723062 4 C s 343 4.663319 13 O s
Vector 271 Occ=0.000000D+00 E= 3.386650D+00
MO Center= -1.2D+00, 1.1D+00, -1.4D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.691030 1 O s 10 -11.262056 1 O s
45 -8.872812 2 N py 43 -7.244572 2 N s
304 -7.125453 11 O s 72 -6.721686 3 O s
300 5.782141 11 O s 126 4.446133 5 C s
68 4.188969 3 O s 343 3.760966 13 O s
Vector 272 Occ=0.000000D+00 E= 3.418555D+00
MO Center= -1.9D-02, -1.8D-01, -2.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.381629 13 O s 275 -8.570416 10 N s
242 8.077487 9 C s 339 -7.808604 13 O s
130 -5.317495 5 C s 159 5.182760 6 C s
72 4.647729 3 O s 219 -4.442656 8 C py
277 3.769620 10 N py 68 -3.605968 3 O s
Vector 273 Occ=0.000000D+00 E= 3.431102D+00
MO Center= -1.0D-01, 7.3D-01, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.766100 9 C dxy 254 -0.725573 9 C dyz
112 0.674408 4 C dxy 115 -0.628815 4 C dyz
145 -0.528579 5 C dzz 135 0.496349 5 C dxy
140 0.477156 5 C dxx 257 -0.474674 9 C dxy
260 0.473888 9 C dyz 138 -0.409786 5 C dyz
Vector 274 Occ=0.000000D+00 E= 3.433401D+00
MO Center= 3.8D-01, 2.3D-01, 3.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.315968 14 O s 304 -6.059313 11 O s
300 5.824575 11 O s 242 5.763626 9 C s
130 -5.062072 5 C s 72 -4.477435 3 O s
188 4.208047 7 C s 275 4.092990 10 N s
155 -3.942561 6 C s 216 3.273890 8 C pz
Vector 275 Occ=0.000000D+00 E= 3.456976D+00
MO Center= -3.6D-01, 7.2D-01, -4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.245281 4 C s 43 -7.095563 2 N s
72 4.128221 3 O s 242 -3.518512 9 C s
130 3.437959 5 C s 68 -3.344114 3 O s
93 -3.300791 4 C s 126 -3.304122 5 C s
188 -3.262505 7 C s 213 3.251923 8 C s
Vector 276 Occ=0.000000D+00 E= 3.462823D+00
MO Center= -1.8D-01, 7.4D-01, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.841921 5 C s 188 -3.577521 7 C s
242 3.594196 9 C s 133 3.470677 5 C pz
131 3.282509 5 C px 14 3.077846 1 O s
39 -2.960060 2 N s 159 -2.499811 6 C s
101 2.464623 4 C s 99 2.388620 4 C py
Vector 277 Occ=0.000000D+00 E= 3.483610D+00
MO Center= 3.4D-01, 9.0D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.767482 7 C dxy 196 -0.744988 7 C dyz
199 -0.593599 7 C dxy 202 0.566483 7 C dyz
138 -0.526564 5 C dyz 135 0.498578 5 C dxy
225 0.483656 8 C dyz 222 -0.468749 8 C dxy
243 0.433930 9 C px 98 -0.430249 4 C px
Vector 278 Occ=0.000000D+00 E= 3.503040D+00
MO Center= 3.6D-01, 6.2D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 -0.532755 7 C dzz 250 0.506526 9 C dxx
255 -0.505742 9 C dzz 192 0.497402 7 C dxx
164 0.494817 6 C dxy 199 0.495019 7 C dxy
203 0.491216 7 C dzz 198 -0.451061 7 C dxx
193 -0.421408 7 C dxy 167 -0.409936 6 C dyz
Vector 279 Occ=0.000000D+00 E= 3.524222D+00
MO Center= 5.9D-01, 1.0D+00, 5.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.689559 14 O s 43 4.004640 2 N s
300 3.032932 11 O s 304 -3.014329 11 O s
242 2.734121 9 C s 187 -2.348380 7 C pz
130 -2.289463 5 C s 10 2.270067 1 O s
188 2.149593 7 C s 185 -2.121144 7 C px
Vector 280 Occ=0.000000D+00 E= 3.532060D+00
MO Center= 2.7D-01, 8.5D-01, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.700091 5 C dxy 138 -0.660399 5 C dyz
141 -0.523065 5 C dxy 192 -0.513763 7 C dxx
144 0.502922 5 C dyz 197 0.482314 7 C dzz
222 0.466707 8 C dxy 228 -0.426318 8 C dxy
202 -0.396916 7 C dyz 98 -0.392220 4 C px
Vector 281 Occ=0.000000D+00 E= 3.561285D+00
MO Center= 2.8D-01, 7.2D-01, 2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.200934 9 C s 155 -10.013155 6 C s
275 -5.043059 10 N s 99 4.489469 4 C py
129 3.956603 5 C pz 127 3.711452 5 C px
238 -3.415886 9 C s 339 -3.427548 13 O s
151 3.345868 6 C s 368 3.093448 14 O s
Vector 282 Occ=0.000000D+00 E= 3.571620D+00
MO Center= 3.1D-01, 1.2D-01, 3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.430415 9 C s 97 -7.051096 4 C s
126 6.007766 5 C s 213 -4.764693 8 C s
155 -4.504691 6 C s 100 -4.233386 4 C pz
98 -3.963912 4 C px 368 -3.912212 14 O s
271 3.612818 10 N s 39 -3.473542 2 N s
Vector 283 Occ=0.000000D+00 E= 3.588963D+00
MO Center= 2.0D-01, 4.3D-01, 1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.078790 9 C s 213 -3.482022 8 C s
155 3.388378 6 C s 97 -3.014609 4 C s
186 -3.003425 7 C py 339 -2.961809 13 O s
368 2.871796 14 O s 343 2.500348 13 O s
215 -2.395760 8 C py 275 -2.239846 10 N s
Vector 284 Occ=0.000000D+00 E= 3.622178D+00
MO Center= 3.7D-02, 6.8D-01, -2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.335851 9 C s 275 -5.665287 10 N s
271 -4.631155 10 N s 126 -4.208520 5 C s
97 -3.609433 4 C s 216 3.546387 8 C pz
304 3.539447 11 O s 213 3.124638 8 C s
214 3.064067 8 C px 130 3.035359 5 C s
Vector 285 Occ=0.000000D+00 E= 3.641453D+00
MO Center= 1.6D-01, 2.3D-01, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.725990 4 C dxy 112 -0.694300 4 C dxy
109 -0.679889 4 C dyz 227 -0.680639 8 C dxx
231 0.676184 8 C dyz 115 0.649426 4 C dyz
199 -0.631142 7 C dxy 202 0.625794 7 C dyz
232 0.624389 8 C dzz 221 0.600794 8 C dxx
Vector 286 Occ=0.000000D+00 E= 3.675471D+00
MO Center= -1.6D-01, 8.2D-01, -2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.279984 4 C py 213 5.300395 8 C s
126 -5.222458 5 C s 245 -3.401405 9 C pz
243 -3.277159 9 C px 39 3.035765 2 N s
41 -2.934032 2 N py 155 -2.876527 6 C s
389 2.530135 15 H s 112 -2.330755 4 C dxy
Vector 287 Occ=0.000000D+00 E= 3.683037D+00
MO Center= 4.4D-01, 5.2D-01, 4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.882518 8 C dxy 231 -0.763451 8 C dyz
164 -0.747351 6 C dxy 167 0.683520 6 C dyz
222 -0.613587 8 C dxy 202 -0.608332 7 C dyz
199 0.569551 7 C dxy 193 -0.547870 7 C dxy
196 0.546198 7 C dyz 260 0.535996 9 C dyz
Vector 288 Occ=0.000000D+00 E= 3.685007D+00
MO Center= -7.5D-02, 4.0D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.232152 5 C s 99 6.716353 4 C py
184 5.477499 7 C s 214 -4.793224 8 C px
186 -4.717779 7 C py 216 -4.720253 8 C pz
215 -3.790831 8 C py 245 -3.789519 9 C pz
155 3.423496 6 C s 128 3.355911 5 C py
Vector 289 Occ=0.000000D+00 E= 3.698953D+00
MO Center= 2.1D-01, 5.6D-01, 1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.076427 8 C dxy 231 -0.957311 8 C dyz
222 -0.810815 8 C dxy 225 0.726309 8 C dyz
203 -0.617227 7 C dzz 111 -0.595712 4 C dxx
198 0.593781 7 C dxx 116 0.547030 4 C dzz
115 0.527142 4 C dyz 105 0.514549 4 C dxx
Vector 290 Occ=0.000000D+00 E= 3.724053D+00
MO Center= 7.2D-01, 4.1D-01, 7.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.740044 7 C s 97 -5.512489 4 C s
275 -4.542370 10 N s 214 -3.734395 8 C px
216 -3.658799 8 C pz 213 3.538920 8 C s
215 -3.250069 8 C py 300 -3.023564 11 O s
43 2.974225 2 N s 244 2.769712 9 C py
Vector 291 Occ=0.000000D+00 E= 3.730846D+00
MO Center= -1.4D-01, 7.3D-01, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.901605 9 C dxy 260 -0.797745 9 C dyz
251 -0.676313 9 C dxy 254 0.593585 9 C dyz
116 0.569680 4 C dzz 111 -0.527421 4 C dxx
112 0.529258 4 C dxy 98 -0.500065 4 C px
163 0.495978 6 C dxx 106 -0.484523 4 C dxy
Vector 292 Occ=0.000000D+00 E= 3.757115D+00
MO Center= -8.2D-02, 9.1D-01, -1.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.838147 6 C dxy 173 -0.836880 6 C dyz
111 -0.733518 4 C dxx 116 0.720832 4 C dzz
141 -0.720701 5 C dxy 156 -0.654759 6 C px
167 0.641148 6 C dyz 164 -0.633130 6 C dxy
158 0.615607 6 C pz 127 0.612316 5 C px
Vector 293 Occ=0.000000D+00 E= 3.805636D+00
MO Center= 9.1D-02, 5.7D-01, 4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.079699 4 C s 126 -7.242453 5 C s
242 -5.597218 9 C s 155 5.186627 6 C s
128 4.534193 5 C py 244 -3.337357 9 C py
100 3.296667 4 C pz 98 3.175456 4 C px
186 -2.638759 7 C py 275 2.267137 10 N s
Vector 294 Occ=0.000000D+00 E= 3.810396D+00
MO Center= 3.0D-01, 5.6D-01, 2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.185487 6 C s 184 -13.721685 7 C s
213 12.782076 8 C s 126 -12.611481 5 C s
97 10.793140 4 C s 242 -10.491282 9 C s
215 7.962750 8 C py 244 -7.652404 9 C py
122 4.139748 5 C s 271 4.120183 10 N s
Vector 295 Occ=0.000000D+00 E= 3.853345D+00
MO Center= 5.4D-01, 1.2D+00, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.261946 6 C s 184 -9.669142 7 C s
213 8.226713 8 C s 126 -6.552797 5 C s
242 -6.559477 9 C s 97 5.089189 4 C s
215 4.800447 8 C py 187 4.672686 7 C pz
185 4.404226 7 C px 157 -4.240264 6 C py
Vector 296 Occ=0.000000D+00 E= 3.864890D+00
MO Center= 1.8D-01, 8.5D-01, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.124654 4 C dxy 115 -1.066123 4 C dyz
199 -0.916348 7 C dxy 202 0.848073 7 C dyz
140 0.736246 5 C dxx 145 -0.689078 5 C dzz
174 -0.686421 6 C dzz 169 0.643583 6 C dxx
106 -0.631399 4 C dxy 261 0.634183 9 C dzz
Vector 297 Occ=0.000000D+00 E= 3.882473D+00
MO Center= 4.3D-01, 8.0D-01, 3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.592230 7 C s 155 -4.074770 6 C s
368 3.089534 14 O s 389 -2.661284 15 H s
97 -2.554091 4 C s 180 -2.470395 7 C s
142 2.189631 5 C dxz 115 2.160148 4 C dyz
275 -2.151107 10 N s 126 2.136497 5 C s
Vector 298 Occ=0.000000D+00 E= 3.908971D+00
MO Center= -4.4D-01, -4.7D-01, -4.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.859183 2 N px 268 -0.818293 10 N px
38 -0.809545 2 N pz 270 0.771202 10 N pz
218 0.743904 8 C px 102 -0.713721 4 C px
220 -0.690682 8 C pz 276 -0.677205 10 N px
104 0.665500 4 C pz 32 -0.645470 2 N px
Vector 299 Occ=0.000000D+00 E= 3.910567D+00
MO Center= -1.1D-02, 8.4D-01, -9.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.999725 9 C s 213 -5.353735 8 C s
99 4.372641 4 C py 399 -3.277634 16 H s
259 2.897794 9 C dyy 275 2.805296 10 N s
144 -2.473407 5 C dyz 141 -2.372309 5 C dxy
126 -2.352323 5 C s 155 -2.284462 6 C s
Vector 300 Occ=0.000000D+00 E= 3.924424D+00
MO Center= -2.6D-01, -2.2D-01, -2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.789226 2 N px 268 0.791793 10 N px
38 -0.741689 2 N pz 270 -0.745147 10 N pz
257 -0.720003 9 C dxy 260 0.720680 9 C dyz
264 -0.583329 10 N px 32 -0.580238 2 N px
98 0.564867 4 C px 243 -0.549634 9 C px
Vector 301 Occ=0.000000D+00 E= 3.981896D+00
MO Center= 1.9D+00, -2.9D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 0.872772 12 H px 326 -0.822122 12 H pz
218 0.676660 8 C px 327 -0.666067 12 H px
199 -0.650208 7 C dxy 220 -0.636582 8 C pz
202 0.628109 7 C dyz 329 0.628307 12 H pz
189 -0.532609 7 C px 191 0.504711 7 C pz
Vector 302 Occ=0.000000D+00 E= 4.011628D+00
MO Center= 6.0D-01, 2.1D-01, 6.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.880852 4 C s 368 2.772252 14 O s
201 2.281799 7 C dyy 399 2.131952 16 H s
321 -2.027106 12 H s 258 -1.884904 9 C dxz
339 -1.796426 13 O s 300 1.686635 11 O s
238 -1.616015 9 C s 260 -1.582844 9 C dyz
Vector 303 Occ=0.000000D+00 E= 4.046140D+00
MO Center= 1.1D-01, 7.0D-01, 4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.136477 7 C s 115 -2.983053 4 C dyz
142 -2.889049 5 C dxz 155 -2.797823 6 C s
114 2.701523 4 C dyy 202 -2.673555 7 C dyz
112 -2.447465 4 C dxy 199 -2.274917 7 C dxy
97 -2.089888 4 C s 339 2.065424 13 O s
Vector 304 Occ=0.000000D+00 E= 4.103189D+00
MO Center= -7.2D-01, -1.3D+00, -6.4D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.833815 16 H px 404 -0.783461 16 H pz
405 -0.764398 16 H px 407 0.718837 16 H pz
257 -0.693015 9 C dxy 260 0.690102 9 C dyz
254 -0.590241 9 C dyz 251 0.585330 9 C dxy
218 -0.383577 8 C px 220 0.354734 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.109508D+00
MO Center= -1.5D-01, 4.6D-01, -2.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.931684 5 C s 213 -6.857112 8 C s
97 -6.525231 4 C s 184 6.356195 7 C s
155 -6.257939 6 C s 257 4.543422 9 C dxy
260 4.271341 9 C dyz 201 -4.136564 7 C dyy
231 3.928241 8 C dyz 114 3.811523 4 C dyy
Vector 306 Occ=0.000000D+00 E= 4.126776D+00
MO Center= -5.6D-01, 2.6D+00, -8.3D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.846502 15 H px 394 -0.798697 15 H pz
395 -0.729788 15 H px 397 0.689144 15 H pz
135 -0.527343 5 C dxy 141 0.527708 5 C dxy
138 0.450082 5 C dyz 144 -0.436542 5 C dyz
129 -0.396278 5 C pz 127 0.389995 5 C px
Vector 307 Occ=0.000000D+00 E= 4.162756D+00
MO Center= 2.7D-01, 5.1D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.855607 9 C s 213 -6.869130 8 C s
97 -4.159078 4 C s 216 3.351039 8 C pz
214 3.112398 8 C px 99 3.092751 4 C py
244 2.885025 9 C py 238 -2.598624 9 C s
122 2.557216 5 C s 126 -2.534028 5 C s
Vector 308 Occ=0.000000D+00 E= 4.205982D+00
MO Center= 9.6D-02, 3.4D-01, 7.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.308476 7 C s 213 -4.384615 8 C s
242 -4.210451 9 C s 97 3.546725 4 C s
130 3.360511 5 C s 113 2.978000 4 C dxz
188 -2.885084 7 C s 155 2.775646 6 C s
186 -2.747201 7 C py 159 -2.547670 6 C s
Vector 309 Occ=0.000000D+00 E= 4.219709D+00
MO Center= 3.2D-01, 5.2D-01, 2.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.926653 15 H s 231 -3.213727 8 C dyz
144 2.887236 5 C dyz 228 -2.857751 8 C dxy
257 -2.807662 9 C dxy 260 -2.817321 9 C dyz
141 2.380791 5 C dxy 143 -2.376068 5 C dyy
99 -2.250870 4 C py 122 -2.229918 5 C s
Vector 310 Occ=0.000000D+00 E= 4.292090D+00
MO Center= 2.6D-02, 4.7D-01, -1.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -6.226524 9 C s 399 -5.810160 16 H s
155 5.768977 6 C s 238 5.465139 9 C s
259 4.897947 9 C dyy 151 -3.571455 6 C s
97 3.424758 4 C s 122 3.314432 5 C s
184 -3.237358 7 C s 113 -3.189574 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.317943D+00
MO Center= 3.0D-01, 3.8D-01, 2.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.166123 8 C s 242 -4.440033 9 C s
271 -3.475377 10 N s 184 -3.181557 7 C s
126 2.544099 5 C s 300 2.358759 11 O s
238 2.318079 9 C s 230 -2.132409 8 C dyy
209 -2.071111 8 C s 155 -1.800266 6 C s
Vector 312 Occ=0.000000D+00 E= 4.339604D+00
MO Center= -4.7D-01, 7.9D-01, -5.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.694296 4 C s 242 -6.174490 9 C s
155 -3.667921 6 C s 184 3.620121 7 C s
126 -2.087100 5 C s 127 1.859184 5 C px
129 1.828047 5 C pz 215 -1.726889 8 C py
214 -1.631162 8 C px 300 -1.585406 11 O s
Vector 313 Occ=0.000000D+00 E= 4.367367D+00
MO Center= 3.7D-01, -3.8D-01, 4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.953889 4 C s 201 -3.199699 7 C dyy
229 2.674258 8 C dxz 322 -2.648551 12 H s
151 2.298020 6 C s 238 -2.200094 9 C s
155 -2.120300 6 C s 271 -2.126891 10 N s
372 2.105118 14 O s 180 -2.043630 7 C s
Vector 314 Occ=0.000000D+00 E= 4.397150D+00
MO Center= 1.4D+00, -8.3D-02, 1.5D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 -4.633673 12 H s 242 4.518288 9 C s
368 3.862969 14 O s 99 3.423337 4 C py
186 -3.294840 7 C py 97 -3.063519 4 C s
372 2.859661 14 O s 304 2.481780 11 O s
215 -2.345882 8 C py 244 2.305396 9 C py
Vector 315 Occ=0.000000D+00 E= 4.431337D+00
MO Center= 6.5D-01, 4.2D-01, 6.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.097546 5 C s 300 -3.848500 11 O s
184 3.576889 7 C s 97 -2.671762 4 C s
155 -2.601224 6 C s 304 2.350769 11 O s
242 -2.305705 9 C s 275 -2.241673 10 N s
114 2.125154 4 C dyy 231 2.128262 8 C dyz
Vector 316 Occ=0.000000D+00 E= 4.505279D+00
MO Center= 6.4D-01, 5.2D-01, 6.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.441479 4 C s 126 -3.663042 5 C s
213 -3.277515 8 C s 368 2.969483 14 O s
114 -2.360069 4 C dyy 304 2.231926 11 O s
130 2.152001 5 C s 343 -2.135787 13 O s
190 -1.953596 7 C py 300 -1.956562 11 O s
Vector 317 Occ=0.000000D+00 E= 4.522977D+00
MO Center= -5.4D-02, 1.4D-01, -7.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -2.944338 4 C dyy 155 -2.891181 6 C s
97 2.811838 4 C s 142 2.380864 5 C dxz
130 -2.163556 5 C s 399 2.072332 16 H s
113 1.972184 4 C dxz 257 -1.955542 9 C dxy
186 1.887703 7 C py 188 1.820831 7 C s
Vector 318 Occ=0.000000D+00 E= 4.592035D+00
MO Center= -1.1D+00, 4.3D-01, -1.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.554049 4 C py 242 4.932621 9 C s
244 4.397367 9 C py 215 -3.938759 8 C py
97 -3.904627 4 C s 130 -3.490285 5 C s
186 -2.963473 7 C py 245 -2.686381 9 C pz
127 2.606626 5 C px 129 2.575066 5 C pz
Vector 319 Occ=0.000000D+00 E= 4.593945D+00
MO Center= 2.6D-01, -3.8D-01, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.488471 4 C py 213 5.292041 8 C s
260 -4.692638 9 C dyz 257 -4.655940 9 C dxy
242 -4.618773 9 C s 245 -4.447452 9 C pz
231 -4.164251 8 C dyz 243 -4.109895 9 C px
186 -4.044151 7 C py 228 -3.998939 8 C dxy
Vector 320 Occ=0.000000D+00 E= 4.769836D+00
MO Center= -1.5D-01, 5.9D-01, -2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.428004 7 C s 97 3.401810 4 C s
93 -2.847961 4 C s 368 2.711223 14 O s
389 -2.561060 15 H s 126 2.546389 5 C s
399 -2.539381 16 H s 155 -2.214553 6 C s
200 -2.115888 7 C dxz 113 -2.051077 4 C dxz
Vector 321 Occ=0.000000D+00 E= 4.810861D+00
MO Center= -9.7D-02, 5.6D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.539556 16 H s 389 3.294906 15 H s
155 -3.112861 6 C s 242 2.927422 9 C s
144 2.853301 5 C dyz 141 2.389221 5 C dxy
257 2.285914 9 C dxy 271 -2.230248 10 N s
184 1.978517 7 C s 260 1.980769 9 C dyz
Vector 322 Occ=0.000000D+00 E= 4.854614D+00
MO Center= -6.5D-01, 1.8D-02, -6.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 3.361245 16 H s 238 -2.866991 9 C s
259 -2.785661 9 C dyy 39 -2.485174 2 N s
209 2.422445 8 C s 113 2.297291 4 C dxz
122 -2.138509 5 C s 230 2.071928 8 C dyy
114 1.970872 4 C dyy 93 1.803283 4 C s
Vector 323 Occ=0.000000D+00 E= 4.937195D+00
MO Center= -1.7D+00, 5.4D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.336554 2 N dxy 54 -1.273760 2 N dxy
51 -1.202377 2 N dyz 57 1.152874 2 N dyz
112 0.773602 4 C dxy 115 -0.743707 4 C dyz
52 0.355586 2 N dzz 58 -0.298349 2 N dzz
7 0.291966 1 O px 9 -0.274601 1 O pz
Vector 324 Occ=0.000000D+00 E= 4.954948D+00
MO Center= 2.9D-01, -7.6D-01, 3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.848785 10 N s 39 -2.997543 2 N s
273 2.953007 10 N py 213 -2.680317 8 C s
230 -2.390548 8 C dyy 216 -1.949806 8 C pz
399 -1.948785 16 H s 231 1.880801 8 C dyz
186 -1.848674 7 C py 214 -1.805179 8 C px
Vector 325 Occ=0.000000D+00 E= 4.957483D+00
MO Center= 1.2D-01, -9.6D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.757475 10 N dxx 284 -0.711451 10 N dzz
285 -0.691910 10 N dxx 290 0.645654 10 N dzz
289 0.583974 10 N dyz 283 -0.570656 10 N dyz
47 -0.492290 2 N dxx 286 -0.486574 10 N dxy
280 0.475758 10 N dxy 52 0.461607 2 N dzz
Vector 326 Occ=0.000000D+00 E= 4.968990D+00
MO Center= -6.4D-01, -3.3D-01, -6.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.837694 10 N dxy 283 -0.829897 10 N dyz
286 -0.803942 10 N dxy 289 0.799288 10 N dyz
47 0.740260 2 N dxx 52 -0.709260 2 N dzz
53 -0.650480 2 N dxx 58 0.619717 2 N dzz
51 -0.388831 2 N dyz 116 0.374585 4 C dzz
Vector 327 Occ=0.000000D+00 E= 4.986200D+00
MO Center= 5.4D-01, -1.3D+00, 7.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.061807 10 N dxy 286 -0.976191 10 N dxy
283 -0.889226 10 N dyz 289 0.823712 10 N dyz
284 0.657343 10 N dzz 228 -0.626483 8 C dxy
290 -0.575504 10 N dzz 279 -0.566740 10 N dxx
231 0.562640 8 C dyz 285 0.492906 10 N dxx
Vector 328 Occ=0.000000D+00 E= 5.093323D+00
MO Center= 1.4D+00, -1.7D+00, 1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.007974 11 O px 299 -0.948158 11 O pz
293 -0.818705 11 O px 295 0.770116 11 O pz
301 -0.657022 11 O px 303 0.617404 11 O pz
336 -0.442792 13 O px 338 0.415736 13 O pz
332 0.364861 13 O px 305 0.347874 11 O px
Vector 329 Occ=0.000000D+00 E= 5.122324D+00
MO Center= -1.5D+00, 6.1D-02, -1.6D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.723713 3 O px 67 -0.680373 3 O pz
7 -0.657350 1 O px 9 0.618117 1 O pz
61 -0.593868 3 O px 63 0.558319 3 O pz
3 0.540689 1 O px 5 -0.508432 1 O pz
69 -0.462604 3 O px 71 0.434926 3 O pz
Vector 330 Occ=0.000000D+00 E= 5.128967D+00
MO Center= 1.6D-01, -1.8D+00, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.938620 13 O px 338 -0.881827 13 O pz
332 -0.761419 13 O px 334 0.715331 13 O pz
340 -0.674551 13 O px 342 0.633782 13 O pz
276 -0.546225 10 N px 278 0.512820 10 N pz
7 -0.481438 1 O px 9 0.453083 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.138301D+00
MO Center= -2.0D+00, 3.3D-01, -2.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.805417 3 O px 67 -0.757779 3 O pz
7 0.724796 1 O px 44 -0.716249 2 N px
9 -0.681257 1 O pz 46 0.672361 2 N pz
61 -0.649847 3 O px 63 0.611374 3 O pz
69 -0.595725 3 O px 3 -0.584085 1 O px
Vector 332 Occ=0.000000D+00 E= 5.152575D+00
MO Center= -4.8D-01, 1.7D+00, -6.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 2.166466 9 C dxy 260 2.103029 9 C dyz
271 -2.104014 10 N s 126 1.923060 5 C s
184 1.732077 7 C s 201 -1.671294 7 C dyy
231 1.669682 8 C dyz 113 -1.638820 4 C dxz
133 -1.622705 5 C pz 228 1.625302 8 C dxy
Vector 333 Occ=0.000000D+00 E= 5.155784D+00
MO Center= -7.3D-01, -7.2D-01, -7.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.154645 9 C s 155 -3.442310 6 C s
188 -2.691092 7 C s 184 2.637643 7 C s
130 2.388649 5 C s 231 2.364567 8 C dyz
257 2.326510 9 C dxy 133 2.300743 5 C pz
228 2.237036 8 C dxy 260 2.213826 9 C dyz
Vector 334 Occ=0.000000D+00 E= 5.185292D+00
MO Center= 1.9D+00, 6.0D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.144003 14 O px 367 -1.077352 14 O pz
189 -0.927142 7 C px 361 -0.910179 14 O px
191 0.876274 7 C pz 363 0.857289 14 O pz
369 -0.860559 14 O px 371 0.809890 14 O pz
218 0.739224 8 C px 220 -0.694635 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.203307D+00
MO Center= 2.6D-01, -1.6D+00, 4.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.044202 10 N s 343 -2.921585 13 O s
184 2.251382 7 C s 277 -1.759307 10 N py
215 -1.685620 8 C py 399 1.502692 16 H s
230 1.482203 8 C dyy 45 1.462828 2 N py
14 -1.273760 1 O s 249 -1.272998 9 C pz
Vector 336 Occ=0.000000D+00 E= 5.223988D+00
MO Center= -1.3D+00, -3.0D-01, -1.4D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.221475 3 O s 130 3.700886 5 C s
188 -3.530704 7 C s 45 3.422129 2 N py
159 -3.001892 6 C s 43 -2.936281 2 N s
343 -2.922905 13 O s 131 2.764772 5 C px
133 2.691913 5 C pz 101 2.668455 4 C s
Vector 337 Occ=0.000000D+00 E= 5.233187D+00
MO Center= -1.5D+00, 9.7D-01, -1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.599094 2 N s 14 3.321442 1 O s
188 2.688794 7 C s 130 -2.263093 5 C s
45 -1.920490 2 N py 159 1.740660 6 C s
101 -1.652816 4 C s 131 -1.640376 5 C px
133 -1.631981 5 C pz 144 -1.564198 5 C dyz
Vector 338 Occ=0.000000D+00 E= 5.279414D+00
MO Center= 4.8D-01, -1.5D-01, 5.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.823586 5 C s 304 3.690684 11 O s
188 -3.189557 7 C s 190 -2.920388 7 C py
275 -2.631121 10 N s 39 -2.315113 2 N s
101 2.293032 4 C s 162 2.217810 6 C pz
133 2.188450 5 C pz 131 2.174724 5 C px
Vector 339 Occ=0.000000D+00 E= 5.295404D+00
MO Center= 6.1D-01, -2.1D-01, 6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.184101 8 C s 304 3.175124 11 O s
186 2.588836 7 C py 215 2.562851 8 C py
130 2.092043 5 C s 242 -2.076155 9 C s
43 -1.825450 2 N s 275 -1.778685 10 N s
99 -1.675213 4 C py 190 -1.618907 7 C py
Vector 340 Occ=0.000000D+00 E= 5.383821D+00
MO Center= -8.5D-01, 1.3D-01, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.287446 2 N s 126 -5.046159 5 C s
242 -4.936338 9 C s 114 -3.984092 4 C dyy
155 3.814906 6 C s 271 3.750890 10 N s
93 -3.247644 4 C s 97 3.081436 4 C s
184 -2.841982 7 C s 100 2.691174 4 C pz
Vector 341 Occ=0.000000D+00 E= 5.534124D+00
MO Center= 2.5D-01, -9.1D-01, 3.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.157197 10 N s 39 -6.291178 2 N s
215 5.184504 8 C py 184 -3.104654 7 C s
267 -2.622628 10 N s 273 2.604949 10 N py
209 -2.423575 8 C s 98 -2.268460 4 C px
100 -2.260010 4 C pz 244 -1.941354 9 C py
Vector 342 Occ=0.000000D+00 E= 5.607524D+00
MO Center= -1.8D-01, -7.1D-01, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 2.201205 8 C dyz 273 2.075568 10 N py
228 2.062396 8 C dxy 289 -1.714262 10 N dyz
286 -1.504286 10 N dxy 242 -1.381526 9 C s
257 1.336504 9 C dxy 260 1.321161 9 C dyz
114 1.305839 4 C dyy 216 -1.258134 8 C pz
Vector 343 Occ=0.000000D+00 E= 5.664587D+00
MO Center= -8.9D-01, -3.2D-01, -9.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.844184 4 C pz 215 -1.790082 8 C py
98 1.747406 4 C px 42 1.725959 2 N pz
40 1.630657 2 N px 273 -1.602894 10 N py
56 -1.548860 2 N dyy 55 1.449674 2 N dxz
97 1.358047 4 C s 231 -1.355816 8 C dyz
Vector 344 Occ=0.000000D+00 E= 5.690993D+00
MO Center= -4.9D-01, -1.9D-02, -5.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.962382 4 C dyz 112 3.772448 4 C dxy
57 2.862124 2 N dyz 54 2.710781 2 N dxy
130 -2.432079 5 C s 229 2.309280 8 C dxz
188 2.256591 7 C s 126 2.048286 5 C s
230 -1.702394 8 C dyy 41 1.597185 2 N py
Vector 345 Occ=0.000000D+00 E= 5.798584D+00
MO Center= 1.2D-01, -8.1D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.697648 9 C s 238 3.385328 9 C s
229 -2.825040 8 C dxz 115 2.669392 4 C dyz
112 2.628454 4 C dxy 257 2.614413 9 C dxy
259 2.565774 9 C dyy 260 2.473666 9 C dyz
228 2.348173 8 C dxy 399 -2.356398 16 H s
Vector 346 Occ=0.000000D+00 E= 6.099481D+00
MO Center= 1.7D+00, -1.2D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 1.952867 7 C py 231 1.797248 8 C dyz
228 1.767854 8 C dxy 155 -1.636306 6 C s
322 -1.502425 12 H s 200 1.429625 7 C dxz
328 1.355694 12 H py 372 1.305874 14 O s
130 1.276424 5 C s 188 -1.265002 7 C s
Vector 347 Occ=0.000000D+00 E= 6.181849D+00
MO Center= 1.5D+00, -8.4D-01, 1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 -1.575423 8 C dxz 180 1.559612 7 C s
271 -1.554441 10 N s 287 1.362191 10 N dxz
228 -1.260818 8 C dxy 231 -1.252441 8 C dyz
215 -1.177135 8 C py 299 1.160892 11 O pz
144 1.144346 5 C dyz 389 1.109814 15 H s
Vector 348 Occ=0.000000D+00 E= 6.390560D+00
MO Center= -1.9D+00, 5.9D-01, -2.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.561307 4 C dyy 56 -2.237766 2 N dyy
39 1.703504 2 N s 35 -1.497261 2 N s
238 -1.429335 9 C s 43 -1.369021 2 N s
122 -1.298923 5 C s 213 -1.296487 8 C s
8 -1.260652 1 O py 66 1.227298 3 O py
Vector 349 Occ=0.000000D+00 E= 6.489734D+00
MO Center= 9.4D-01, -8.9D-01, 1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -2.504856 8 C dyz 155 2.465486 6 C s
201 2.399350 7 C dyy 184 -2.384725 7 C s
228 -2.343885 8 C dxy 97 1.803637 4 C s
126 -1.702016 5 C s 269 -1.691067 10 N py
114 -1.510896 4 C dyy 273 -1.497539 10 N py
Vector 350 Occ=0.000000D+00 E= 6.515767D+00
MO Center= -1.7D+00, 4.9D-01, -1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.322796 2 N py 99 -2.036865 4 C py
41 1.837985 2 N py 126 1.671676 5 C s
57 -1.366079 2 N dyz 72 1.353709 3 O s
66 1.343941 3 O py 54 -1.311240 2 N dxy
14 -1.255243 1 O s 8 1.214739 1 O py
Vector 351 Occ=0.000000D+00 E= 6.560334D+00
MO Center= 1.1D+00, -1.4D+00, 1.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 1.646045 10 N dyy 337 -1.511381 13 O py
242 1.265889 9 C s 269 -1.252037 10 N py
356 -1.151872 13 O dyy 231 1.074916 8 C dyz
343 -1.065935 13 O s 229 -1.037138 8 C dxz
228 0.998332 8 C dxy 216 0.993214 8 C pz
Vector 352 Occ=0.000000D+00 E= 6.840367D+00
MO Center= 6.1D-01, -2.7D+00, 9.1D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.884624 13 O dzz 347 0.834314 13 O dxx
348 -0.637635 13 O dxy 351 0.445537 13 O dyz
358 0.440923 13 O dzz 353 -0.416487 13 O dxx
354 0.311331 13 O dxy 357 -0.215811 13 O dyz
308 0.200275 11 O dxx 313 -0.188077 11 O dzz
Vector 353 Occ=0.000000D+00 E= 6.846500D+00
MO Center= -2.2D+00, 7.6D-01, -2.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.678085 1 O dyz 77 -0.671641 3 O dxy
19 -0.611875 1 O dxy 18 -0.602653 1 O dxx
80 0.547374 3 O dyz 23 0.542716 1 O dzz
81 -0.493724 3 O dzz 76 0.436850 3 O dxx
28 -0.315691 1 O dyz 83 0.307489 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.858248D+00
MO Center= -2.2D+00, 4.8D-01, -2.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.698859 3 O dzz 76 -0.663650 3 O dxx
18 -0.622999 1 O dxx 23 0.598618 1 O dzz
77 0.450807 3 O dxy 87 -0.345544 3 O dzz
82 0.325429 3 O dxx 22 0.312336 1 O dyz
24 0.308804 1 O dxx 80 -0.300669 3 O dyz
Vector 355 Occ=0.000000D+00 E= 6.895767D+00
MO Center= 1.8D+00, -9.7D-01, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.142514 11 O dxy 312 -1.075798 11 O dyz
377 0.784302 14 O dxy 380 -0.738343 14 O dyz
315 -0.596827 11 O dxy 318 0.564059 11 O dyz
383 -0.395319 14 O dxy 386 0.371166 14 O dyz
348 0.283668 13 O dxy 351 -0.260182 13 O dyz
Vector 356 Occ=0.000000D+00 E= 6.935358D+00
MO Center= 2.0D-01, -2.4D+00, 4.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.062657 4 C s 242 -1.886996 9 C s
275 -1.598669 10 N s 349 1.595993 13 O dxz
244 -0.939206 9 C py 99 -0.892619 4 C py
355 -0.858575 13 O dxz 300 -0.807123 11 O s
215 -0.774787 8 C py 213 0.724327 8 C s
Vector 357 Occ=0.000000D+00 E= 6.946918D+00
MO Center= -2.2D+00, 6.1D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.687977 2 N s 97 -1.706777 4 C s
213 -1.238530 8 C s 20 -1.206302 1 O dxz
78 -1.172373 3 O dxz 155 -0.945247 6 C s
242 0.907706 9 C s 216 0.834659 8 C pz
39 0.801642 2 N s 214 0.757480 8 C px
Vector 358 Occ=0.000000D+00 E= 6.984762D+00
MO Center= -1.8D+00, 2.8D-01, -2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.249657 9 C s 213 -3.000469 8 C s
99 2.668889 4 C py 97 -2.340779 4 C s
41 -1.916970 2 N py 244 1.842705 9 C py
216 1.691506 8 C pz 214 1.590735 8 C px
20 1.155820 1 O dxz 100 -1.151754 4 C pz
Vector 359 Occ=0.000000D+00 E= 7.009807D+00
MO Center= 1.6D+00, -1.9D+00, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -0.862977 11 O dzz 308 0.858129 11 O dxx
348 0.700182 13 O dxy 351 -0.665173 13 O dyz
319 0.566684 11 O dzz 314 -0.563859 11 O dxx
354 -0.490549 13 O dxy 357 0.467828 13 O dyz
285 -0.310421 10 N dxx 290 0.291178 10 N dzz
Vector 360 Occ=0.000000D+00 E= 7.037452D+00
MO Center= -2.2D+00, 7.0D-01, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.860983 1 O dxy 80 -0.731900 3 O dyz
22 -0.726491 1 O dyz 77 0.690892 3 O dxy
25 -0.611925 1 O dxy 54 -0.563234 2 N dxy
57 0.528631 2 N dyz 86 0.522426 3 O dyz
28 0.517544 1 O dyz 23 0.494489 1 O dzz
Vector 361 Occ=0.000000D+00 E= 7.053688D+00
MO Center= 8.5D-01, -2.4D+00, 1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 -1.047936 13 O dyz 348 1.027948 13 O dxy
357 0.718997 13 O dyz 354 -0.705450 13 O dxy
347 0.501738 13 O dxx 308 -0.462620 11 O dxx
313 0.457279 11 O dzz 352 -0.405933 13 O dzz
272 0.369928 10 N px 274 -0.347527 10 N pz
Vector 362 Occ=0.000000D+00 E= 7.074755D+00
MO Center= -2.2D+00, 5.3D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.970271 3 O dxy 19 0.954481 1 O dxy
80 0.959212 3 O dyz 22 -0.860078 1 O dyz
83 0.665279 3 O dxy 86 -0.657457 3 O dyz
25 -0.651073 1 O dxy 28 0.586968 1 O dyz
40 -0.387488 2 N px 42 0.364263 2 N pz
Vector 363 Occ=0.000000D+00 E= 7.096897D+00
MO Center= 2.0D+00, 6.5D-01, 2.0D+00, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 1.001742 14 O dxx 381 -0.995895 14 O dzz
382 -0.679823 14 O dxx 387 0.676029 14 O dzz
203 0.378341 7 C dzz 198 -0.366165 7 C dxx
369 0.319449 14 O px 371 -0.300111 14 O pz
228 -0.165100 8 C dxy 199 0.161652 7 C dxy
Vector 364 Occ=0.000000D+00 E= 7.169980D+00
MO Center= 1.9D+00, -1.9D-01, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.169586 14 O dxy 380 -1.093247 14 O dyz
309 -0.844384 11 O dxy 383 -0.829739 14 O dxy
312 0.790263 11 O dyz 386 0.776089 14 O dyz
315 0.593626 11 O dxy 318 -0.553324 11 O dyz
199 0.348633 7 C dxy 327 -0.336329 12 H px
Vector 365 Occ=0.000000D+00 E= 7.178423D+00
MO Center= -2.1D+00, 6.2D-01, -2.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.212054 2 N py 213 -1.148079 8 C s
99 -0.822707 4 C py 126 0.795004 5 C s
21 -0.738879 1 O dyy 79 0.709036 3 O dyy
68 0.657646 3 O s 10 -0.569447 1 O s
245 0.570144 9 C pz 27 0.544374 1 O dyy
Vector 366 Occ=0.000000D+00 E= 7.203877D+00
MO Center= 8.1D-01, -2.3D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.581415 10 N s 97 2.100149 4 C s
215 1.996031 8 C py 242 -1.962175 9 C s
155 1.790477 6 C s 184 -1.601472 7 C s
244 -1.513010 9 C py 126 -1.067132 5 C s
274 -0.968196 10 N pz 275 0.924389 10 N s
Vector 367 Occ=0.000000D+00 E= 7.307583D+00
MO Center= -1.0D+00, 1.5D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.085292 2 N s 100 1.823123 4 C pz
98 1.729547 4 C px 42 1.674611 2 N pz
43 1.675064 2 N s 126 -1.595258 5 C s
40 1.572239 2 N px 399 -0.976162 16 H s
242 -0.944735 9 C s 368 0.942349 14 O s
Vector 368 Occ=0.000000D+00 E= 7.343632D+00
MO Center= 6.8D-01, -7.7D-01, 8.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.714824 10 N s 39 -3.179070 2 N s
300 -2.473952 11 O s 126 2.272715 5 C s
215 2.214954 8 C py 155 -1.837891 6 C s
98 -1.751458 4 C px 100 -1.741298 4 C pz
245 1.517052 9 C pz 273 1.510876 10 N py
Vector 369 Occ=0.000000D+00 E= 7.385552D+00
MO Center= 1.5D+00, -1.3D+00, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.645643 11 O s 368 2.601500 14 O s
275 2.519556 10 N s 215 2.501020 8 C py
184 -1.859652 7 C s 39 -1.620560 2 N s
213 -1.504734 8 C s 274 -1.450587 10 N pz
272 -1.315826 10 N px 288 -1.223510 10 N dyy
Vector 370 Occ=0.000000D+00 E= 7.474800D+00
MO Center= 1.1D+00, -1.5D-01, 1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.255484 14 O s 271 -3.526564 10 N s
155 -3.153285 6 C s 187 -2.714471 7 C pz
185 -2.413243 7 C px 180 -2.103869 7 C s
215 -2.039815 8 C py 371 -1.794285 14 O pz
369 -1.777226 14 O px 201 -1.668554 7 C dyy
Vector 371 Occ=0.000000D+00 E= 7.503332D+00
MO Center= -7.8D-01, 2.9D-01, -8.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.970880 14 O s 242 2.965353 9 C s
10 -2.736225 1 O s 43 -2.139346 2 N s
339 -2.017173 13 O s 68 -1.926238 3 O s
155 -1.727916 6 C s 216 1.701325 8 C pz
273 -1.698992 10 N py 214 1.556775 8 C px
Vector 372 Occ=0.000000D+00 E= 7.514466D+00
MO Center= 1.9D-01, -1.4D+00, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.269490 13 O s 273 2.354722 10 N py
68 -2.143885 3 O s 341 1.800760 13 O py
216 -1.444573 8 C pz 214 -1.384301 8 C px
43 -1.191598 2 N s 271 -1.159704 10 N s
188 1.123782 7 C s 70 -0.988191 3 O py
Vector 373 Occ=0.000000D+00 E= 7.555003D+00
MO Center= -1.9D+00, 5.3D-01, -2.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.078313 2 N py 68 -4.942202 3 O s
10 4.812569 1 O s 99 4.423835 4 C py
242 3.874739 9 C s 126 -2.919382 5 C s
244 1.643841 9 C py 70 -1.541110 3 O py
12 -1.490228 1 O py 128 1.224762 5 C py
Vector 374 Occ=0.000000D+00 E= 7.590617D+00
MO Center= 1.6D+00, -1.3D+00, 1.9D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.234893 9 C s 300 4.650815 11 O s
216 4.248847 8 C pz 214 4.106264 8 C px
339 -4.021468 13 O s 273 -3.477141 10 N py
186 2.995022 7 C py 184 -2.955345 7 C s
272 -2.908001 10 N px 274 -2.760145 10 N pz
Vector 375 Occ=0.000000D+00 E= 7.668633D+00
MO Center= 1.9D+00, 4.4D-01, 2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 2.701449 12 H py 372 2.350346 14 O s
215 -2.044651 8 C py 275 -1.814790 10 N s
213 -1.744980 8 C s 242 1.691214 9 C s
321 1.632818 12 H s 185 -1.592605 7 C px
187 -1.577643 7 C pz 370 1.535209 14 O py
Vector 376 Occ=0.000000D+00 E= 7.735565D+00
MO Center= 1.9D+00, -7.6D-01, 2.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -3.275095 10 N s 130 2.991996 5 C s
188 -2.622187 7 C s 321 -2.370036 12 H s
190 -2.357801 7 C py 213 2.313119 8 C s
339 -2.040112 13 O s 304 2.028041 11 O s
273 -1.868429 10 N py 133 1.757027 5 C pz
Vector 377 Occ=0.000000D+00 E= 8.753518D+00
MO Center= -1.8D-01, 4.7D-01, -2.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.275669 9 C s 97 4.159794 4 C s
93 3.148654 4 C s 122 3.145980 5 C s
43 -3.051421 2 N s 213 2.923702 8 C s
242 2.359654 9 C s 151 2.239674 6 C s
209 2.073937 8 C s 155 1.987811 6 C s
Vector 378 Occ=0.000000D+00 E= 8.813103D+00
MO Center= 2.9D-01, 1.0D+00, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.699059 6 C s 126 3.494364 5 C s
238 -3.465189 9 C s 184 3.323128 7 C s
213 -2.918614 8 C s 122 2.729461 5 C s
97 -2.382518 4 C s 180 2.173834 7 C s
163 -1.793792 6 C dxx 166 -1.793115 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.896479D+00
MO Center= 4.4D-01, 3.8D-01, 4.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.721382 8 C s 209 3.899252 8 C s
180 3.875435 7 C s 184 3.637418 7 C s
97 -3.243649 4 C s 275 -3.143769 10 N s
93 -2.553471 4 C s 122 -2.396091 5 C s
221 -1.992555 8 C dxx 224 -1.998520 8 C dyy
Vector 380 Occ=0.000000D+00 E= 9.026352D+00
MO Center= 3.0D-01, 7.3D-01, 2.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.489117 7 C s 97 5.658267 4 C s
213 -4.527421 8 C s 180 3.417824 7 C s
155 -3.266431 6 C s 93 3.096520 4 C s
43 -2.272901 2 N s 126 -2.176591 5 C s
151 -2.078614 6 C s 198 -1.972065 7 C dxx
Vector 381 Occ=0.000000D+00 E= 9.048282D+00
MO Center= 4.2D-02, 5.3D-01, -5.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.906925 8 C s 242 -5.567861 9 C s
126 3.819163 5 C s 155 -3.350466 6 C s
122 3.087732 5 C s 238 -3.080315 9 C s
151 -2.743150 6 C s 209 2.542763 8 C s
97 2.479239 4 C s 188 2.407846 7 C s
Vector 382 Occ=0.000000D+00 E= 9.170415D+00
MO Center= 5.6D-02, 1.1D+00, -4.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.470889 6 C s 126 -7.161094 5 C s
97 6.946957 4 C s 242 -6.414311 9 C s
184 -5.249978 7 C s 213 4.982806 8 C s
151 3.269875 6 C s 122 -2.667612 5 C s
238 -2.543921 9 C s 93 2.155677 4 C s
Vector 383 Occ=0.000000D+00 E= 1.282498D+01
MO Center= -1.3D+00, 2.1D-01, -1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.699812 2 N s 35 6.148650 2 N s
271 -3.324886 10 N s 47 -2.940362 2 N dxx
52 -2.940118 2 N dzz 50 -2.911548 2 N dyy
267 -2.837161 10 N s 53 -2.418184 2 N dxx
56 -2.428335 2 N dyy 58 -2.416288 2 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284905D+01
MO Center= 4.8D-01, -1.3D+00, 6.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.277341 10 N s 267 6.021114 10 N s
39 3.033502 2 N s 279 -2.935514 10 N dxx
282 -2.925775 10 N dyy 284 -2.935697 10 N dzz
35 2.859809 2 N s 285 -2.523551 10 N dxx
290 -2.521114 10 N dzz 288 -2.463820 10 N dyy
Vector 385 Occ=0.000000D+00 E= 1.793276D+01
MO Center= 5.6D-01, -1.6D+00, 7.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.926883 10 N s 296 4.842082 11 O s
335 4.750012 13 O s 339 4.618295 13 O s
300 4.528975 11 O s 343 -4.035277 13 O s
304 -3.749633 11 O s 43 3.221374 2 N s
6 2.704160 1 O s 10 2.583133 1 O s
Vector 386 Occ=0.000000D+00 E= 1.794080D+01
MO Center= -1.5D+00, 4.2D-02, -1.6D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.110998 2 N s 130 -5.257392 5 C s
64 4.918831 3 O s 68 4.849899 3 O s
188 4.800755 7 C s 6 4.608019 1 O s
10 4.409523 1 O s 159 4.428755 6 C s
72 -4.395587 3 O s 14 -4.300612 1 O s
Vector 387 Occ=0.000000D+00 E= 1.799026D+01
MO Center= 1.9D+00, 6.4D-01, 2.0D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.469553 14 O s 364 7.351010 14 O s
376 -3.293627 14 O dxx 381 -3.292751 14 O dzz
379 -3.269014 14 O dyy 385 -2.937970 14 O dyy
382 -2.848778 14 O dxx 387 -2.851908 14 O dzz
360 -1.969717 14 O s 271 -1.878782 10 N s
Vector 388 Occ=0.000000D+00 E= 1.812501D+01
MO Center= -1.7D+00, 1.5D-01, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.849112 1 O s 72 -6.708560 3 O s
68 5.575415 3 O s 10 -5.511201 1 O s
45 -5.373665 2 N py 64 4.831977 3 O s
6 -4.781408 1 O s 343 -3.253229 13 O s
339 2.833945 13 O s 335 2.363410 13 O s
Vector 389 Occ=0.000000D+00 E= 1.813634D+01
MO Center= 7.5D-01, -1.8D+00, 9.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.166133 11 O s 343 -7.144766 13 O s
300 -6.017035 11 O s 339 5.737663 13 O s
296 -4.834301 11 O s 335 4.628362 13 O s
276 -3.723575 10 N px 278 -3.674238 10 N pz
72 3.086818 3 O s 277 -2.992216 10 N py
Vector 390 Occ=0.000000D+00 E= 3.502013D+01
MO Center= 2.3D-01, 1.2D+00, 1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.766832 6 C s 151 4.507458 6 C s
242 3.135096 9 C s 147 -3.102805 6 C s
122 2.878318 5 C s 97 2.785568 4 C s
238 2.743979 9 C s 213 2.576244 8 C s
43 -2.375041 2 N s 234 -1.991202 9 C s
Vector 391 Occ=0.000000D+00 E= 3.595401D+01
MO Center= -4.6D-02, 1.2D+00, -1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.898804 5 C s 155 -5.372801 6 C s
122 4.544158 5 C s 213 3.461935 8 C s
118 -3.443464 5 C s 188 3.030246 7 C s
130 -2.762433 5 C s 159 2.585992 6 C s
242 -2.381808 9 C s 275 -2.299426 10 N s
Vector 392 Occ=0.000000D+00 E= 3.604784D+01
MO Center= 4.5D-01, 8.6D-01, 4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.824971 4 C s 184 5.688780 7 C s
126 -4.257425 5 C s 180 4.024422 7 C s
176 -3.150302 7 C s 213 3.073948 8 C s
122 -2.411243 5 C s 209 2.422940 8 C s
198 -2.187565 7 C dxx 203 -2.178355 7 C dzz
Vector 393 Occ=0.000000D+00 E= 3.620952D+01
MO Center= 4.4D-01, 4.4D-01, 4.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.074289 8 C s 184 6.826250 7 C s
97 -5.589022 4 C s 242 3.706428 9 C s
238 -3.500361 9 C s 180 3.237319 7 C s
151 3.096335 6 C s 176 -2.912605 7 C s
201 -2.384243 7 C dyy 93 -2.233461 4 C s
Vector 394 Occ=0.000000D+00 E= 3.635297D+01
MO Center= -1.8D-01, 1.2D-01, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.714422 4 C s 213 -6.861790 8 C s
93 4.132212 4 C s 209 -3.723396 8 C s
43 -3.514162 2 N s 89 -3.409800 4 C s
205 3.126808 8 C s 230 2.717519 8 C dyy
111 -2.573057 4 C dxx 116 -2.584836 4 C dzz
Vector 395 Occ=0.000000D+00 E= 3.659820D+01
MO Center= 2.1D-02, 3.7D-01, -1.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.553235 9 C s 242 4.690957 9 C s
184 4.544733 7 C s 213 -4.031113 8 C s
151 -3.890989 6 C s 155 -3.898888 6 C s
126 3.397575 5 C s 234 -3.341636 9 C s
97 -3.303036 4 C s 147 2.311777 6 C s
Vector 396 Occ=0.000000D+00 E= 5.101965D+01
MO Center= -8.8D-01, -1.5D-01, -9.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.856984 2 N s 271 -4.919094 10 N s
35 4.442899 2 N s 31 -3.677110 2 N s
267 -3.088795 10 N s 263 2.586496 10 N s
53 -2.287416 2 N dxx 58 -2.285377 2 N dzz
30 2.165853 2 N s 47 -2.162851 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.124317D+01
MO Center= 5.8D-02, -9.4D-01, 1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.381874 10 N s 39 4.832331 2 N s
267 4.353304 10 N s 263 -3.694252 10 N s
35 3.130868 2 N s 31 -2.596954 2 N s
285 -2.400199 10 N dxx 290 -2.403521 10 N dzz
288 -2.290720 10 N dyy 262 2.169580 10 N s
Vector 398 Occ=0.000000D+00 E= 6.775277D+01
MO Center= -1.9D+00, 5.4D-01, -2.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.244760 2 N s 10 5.074864 1 O s
14 -4.989971 1 O s 68 4.984926 3 O s
72 -4.815267 3 O s 130 -4.439496 5 C s
188 3.955435 7 C s 6 3.617086 1 O s
133 -3.487031 5 C pz 64 3.432925 3 O s
Vector 399 Occ=0.000000D+00 E= 6.787825D+01
MO Center= 1.1D+00, -1.5D+00, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.471615 10 N s 159 -4.872749 6 C s
343 -4.666183 13 O s 339 4.568661 13 O s
130 4.401732 5 C s 188 -4.291583 7 C s
300 3.972354 11 O s 304 -3.629689 11 O s
133 3.605630 5 C pz 131 3.512942 5 C px
Vector 400 Occ=0.000000D+00 E= 6.800268D+01
MO Center= 1.5D+00, -3.6D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.589151 14 O s 343 -4.897445 13 O s
275 4.827358 10 N s 339 4.313042 13 O s
364 4.211379 14 O s 360 -3.644567 14 O s
335 2.789006 13 O s 331 -2.384218 13 O s
385 -2.309298 14 O dyy 359 2.258026 14 O s
Vector 401 Occ=0.000000D+00 E= 6.843719D+01
MO Center= -2.1D+00, 4.8D-01, -2.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.290137 1 O s 72 -8.105230 3 O s
45 -6.631912 2 N py 10 -6.115777 1 O s
68 6.142892 3 O s 6 -3.541769 1 O s
64 3.544920 3 O s 2 3.061486 1 O s
60 -3.068397 3 O s 343 -2.085516 13 O s
Vector 402 Occ=0.000000D+00 E= 6.866988D+01
MO Center= 1.4D+00, -1.7D+00, 1.7D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.030182 11 O s 343 -7.457564 13 O s
300 -7.346126 11 O s 339 5.302850 13 O s
276 -4.517139 10 N px 278 -4.500479 10 N pz
296 -3.938094 11 O s 292 3.474880 11 O s
277 -3.175351 10 N py 368 -2.682704 14 O s
center of mass
--------------
x = 0.00420627 y = -0.03760058 z = 0.00809527
moments of inertia (a.u.)
------------------
3034.675511497990 434.696074566380 -1478.374901847984
434.696074566380 2980.307601066985 596.693042126980
-1478.374901847984 596.693042126980 2756.701239661039
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.313610 -0.631042 -0.631042 0.948474
1 0 1 0 -1.337287 0.639299 0.639299 -2.615886
1 0 0 1 -0.205507 -0.733888 -0.733888 1.262268
2 2 0 0 -69.949198 -377.532159 -377.532159 685.115120
2 1 1 0 -0.939572 109.383140 109.383140 -219.705852
2 1 0 1 -15.174943 -382.358848 -382.358848 749.542753
2 0 2 0 -80.038895 -400.374484 -400.374484 720.710072
2 0 1 1 1.335385 151.949723 151.949723 -302.564061
2 0 0 2 -71.861673 -448.920042 -448.920042 825.978412
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.057134 3.238184 -4.624597 -0.001449 -0.000468 -0.001487
2 N -3.391483 1.193664 -3.721064 0.002232 -0.003259 0.002671
3 O -4.274926 -0.837606 -4.466099 -0.002697 0.001330 -0.002991
4 C -1.497211 1.216562 -1.708636 -0.000694 -0.001000 -0.000633
5 C -0.448568 3.566189 -0.817513 0.005573 -0.001339 0.005999
6 C 1.340217 3.834577 1.059710 -0.000923 0.010100 -0.001928
7 C 2.084568 1.442192 2.078955 0.009475 0.007936 0.009311
8 C 1.049970 -0.979468 1.211661 0.008688 -0.014206 0.010576
9 C -0.778840 -1.058161 -0.725954 -0.003307 0.001052 -0.003603
10 N 1.841332 -3.229201 2.267651 -0.018974 0.007476 -0.020845
11 O 3.554921 -3.097488 4.076549 0.018157 0.029032 0.016498
12 H 3.883836 -0.714880 4.196558 -0.007364 -0.010062 -0.006874
13 O 1.050413 -5.306904 1.624182 0.003068 0.002519 0.003005
14 O 3.747670 1.231444 3.865272 -0.010909 -0.027491 -0.008936
15 H -1.198536 5.216741 -1.770708 -0.000519 -0.001184 -0.000422
16 H -1.554133 -2.821378 -1.381491 -0.000358 -0.000436 -0.000342
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 86.17 |
----------------------------------------
| WALL | 0.04 | 86.31 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -716.11306036 -3.3D-03 0.02986 0.00842 0.03391 0.12622 5246.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23419 0.00058
2 Stretch 2 3 1.23669 0.00082
3 Stretch 2 4 1.46255 0.00265
4 Stretch 4 5 1.44093 0.00742
5 Stretch 4 9 1.36525 -0.00108
6 Stretch 5 6 1.37949 0.00064
7 Stretch 5 15 1.08389 -0.00057
8 Stretch 6 7 1.43137 0.00388
9 Stretch 7 8 1.46717 -0.01552
10 Stretch 7 14 1.29635 -0.01156
11 Stretch 8 9 1.41054 0.00144
12 Stretch 8 10 1.38020 -0.02986
13 Stretch 9 16 1.07668 0.00062
14 Stretch 10 11 1.32038 0.01539
15 Stretch 10 13 1.22473 -0.00414
16 Stretch 11 12 1.27436 -0.01131
17 Bend 1 2 3 122.04204 -0.00256
18 Bend 1 2 4 118.06239 -0.00003
19 Bend 2 4 5 120.62322 0.00160
20 Bend 2 4 9 117.44381 0.00075
21 Bend 3 2 4 119.89557 0.00259
22 Bend 4 5 6 126.06906 0.00108
23 Bend 4 5 15 113.70592 -0.00121
24 Bend 4 9 8 116.22430 -0.00563
25 Bend 4 9 16 122.36147 0.00270
26 Bend 5 4 9 121.93296 -0.00234
27 Bend 5 6 7 111.66115 -0.00836
28 Bend 6 5 15 120.22500 0.00013
29 Bend 6 7 8 123.50216 0.00662
30 Bend 6 7 14 122.52577 0.01526
31 Bend 7 8 9 120.61034 0.00863
32 Bend 7 8 10 120.89905 -0.02796
33 Bend 8 7 14 113.97208 -0.02189
34 Bend 8 9 16 121.41423 0.00293
35 Bend 8 10 11 117.15247 -0.02452
36 Bend 8 10 13 123.92402 0.01395
37 Bend 9 8 10 118.49059 0.01933
38 Bend 10 11 12 100.49517 -0.01103
39 Bend 11 10 13 118.92351 0.01057
40 Torsion 1 2 4 5 0.01066 -0.00000
41 Torsion 1 2 4 9 179.98190 -0.00000
42 Torsion 2 4 5 6 179.99254 -0.00000
43 Torsion 2 4 5 15 0.03902 0.00000
44 Torsion 2 4 9 8 -179.99720 -0.00000
45 Torsion 2 4 9 16 0.01098 0.00000
46 Torsion 3 2 4 5 -179.98523 0.00000
47 Torsion 3 2 4 9 -0.01400 0.00000
48 Torsion 4 5 6 7 0.01632 0.00000
49 Torsion 4 9 8 7 -0.00678 0.00000
50 Torsion 4 9 8 10 -179.96709 0.00002
51 Torsion 5 4 9 8 -0.02636 0.00000
52 Torsion 5 4 9 16 179.98181 0.00001
53 Torsion 5 6 7 8 -0.05011 0.00000
54 Torsion 5 6 7 14 179.94742 0.00001
55 Torsion 6 5 4 9 0.02261 -0.00001
56 Torsion 6 7 8 9 0.04862 -0.00000
57 Torsion 6 7 8 10 -179.99203 0.00001
58 Torsion 7 6 5 15 179.96706 -0.00001
59 Torsion 7 8 9 16 179.98513 -0.00000
60 Torsion 7 8 10 11 0.02009 -0.00002
61 Torsion 7 8 10 13 -179.95676 0.00000
62 Torsion 8 10 11 12 -0.03510 0.00000
63 Torsion 9 4 5 15 -179.93090 0.00000
64 Torsion 9 8 7 14 -179.94910 -0.00001
65 Torsion 9 8 10 11 179.98028 -0.00002
66 Torsion 9 8 10 13 0.00343 0.00000
67 Torsion 10 8 7 14 0.01025 -0.00000
68 Torsion 10 8 9 16 0.02482 0.00001
69 Torsion 12 11 10 13 179.94295 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.99102E-07
Largest S eigenvalue : 8.99230E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.99D-07 1.38D-06 2.15D-06 5.83D-06 8.99D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 5251.5
Time prior to 1st pass: 5251.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1146496609 -1.48D+03 4.53D-04 7.46D-03 5285.6
d= 0,ls=0.0,diis 2 -716.1154578582 -8.08D-04 8.25D-05 7.21D-04 5320.2
d= 0,ls=0.0,diis 3 -716.1153513568 1.07D-04 5.91D-05 1.75D-03 5353.4
d= 0,ls=0.0,diis 4 -716.1155138341 -1.62D-04 1.76D-05 1.08D-04 5386.3
d= 0,ls=0.0,diis 5 -716.1155225460 -8.71D-06 7.76D-06 2.37D-05 5421.4
d= 0,ls=0.0,diis 6 -716.1155248594 -2.31D-06 2.32D-06 8.87D-07 5455.3
d= 0,ls=0.0,diis 7 -716.1155249425 -8.30D-08 9.66D-07 2.66D-07 5489.2
Total DFT energy = -716.115524942481
One electron energy = -2510.902786685658
Coulomb energy = 1119.600947494749
Exchange-Corr. energy = -90.540620855859
Nuclear repulsion energy = 765.726935104287
Numeric. integr. density = 93.999965458862
Total iterative time = 237.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905694D+01
MO Center= 5.5D-01, -2.8D+00, 8.5D-01, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552589 13 O s 331 0.463138 13 O s
343 -0.058451 13 O s 339 0.046175 13 O s
275 0.041022 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905661D+01
MO Center= 1.9D+00, -1.7D+00, 2.2D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552607 11 O s 292 0.463090 11 O s
304 -0.054469 11 O s 300 0.045947 11 O s
275 0.034313 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904580D+01
MO Center= -2.1D+00, 1.7D+00, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552690 1 O s 2 0.463249 1 O s
14 -0.056162 1 O s 10 0.044380 1 O s
43 0.040596 2 N s 45 0.028680 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904437D+01
MO Center= -2.3D+00, -4.4D-01, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552691 3 O s 60 0.463245 3 O s
72 -0.055982 3 O s 68 0.044974 3 O s
43 0.041197 2 N s 45 -0.028130 2 N py
188 0.025672 7 C s
Vector 5 Occ=2.000000D+00 E=-1.902147D+01
MO Center= 2.0D+00, 6.7D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552699 14 O s 360 0.463190 14 O s
368 0.043387 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444331D+01
MO Center= 9.7D-01, -1.7D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559276 10 N s 263 0.457649 10 N s
271 0.051809 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443768D+01
MO Center= -1.8D+00, 6.4D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559272 2 N s 31 0.457693 2 N s
39 0.050777 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013863D+01
MO Center= 1.1D+00, 7.6D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565270 7 C s 176 0.452870 7 C s
184 0.058454 7 C s 180 0.032360 7 C s
Vector 9 Occ=2.000000D+00 E=-1.012046D+01
MO Center= 5.6D-01, -5.2D-01, 6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565199 8 C s 205 0.452515 8 C s
213 0.072685 8 C s 209 0.030118 8 C s
Vector 10 Occ=2.000000D+00 E=-1.011189D+01
MO Center= -7.9D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565162 4 C s 89 0.452544 4 C s
97 0.075763 4 C s 43 -0.034664 2 N s
93 0.030478 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008984D+01
MO Center= -4.1D-01, -5.6D-01, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565090 9 C s 234 0.452543 9 C s
238 0.045729 9 C s 155 0.026727 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005659D+01
MO Center= -2.4D-01, 1.9D+00, -4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565178 5 C s 118 0.452853 5 C s
126 0.051454 5 C s 122 0.036264 5 C s
Vector 13 Occ=2.000000D+00 E=-9.997726D+00
MO Center= 7.1D-01, 2.0D+00, 5.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565160 6 C s 147 0.453191 6 C s
151 0.041978 6 C s 155 0.033270 6 C s
242 0.029420 9 C s
Vector 14 Occ=2.000000D+00 E=-1.110888D+00
MO Center= 9.8D-01, -2.0D+00, 1.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.382015 10 N s 335 0.296657 13 O s
296 0.227004 11 O s 339 0.186301 13 O s
271 0.169419 10 N s 263 -0.136196 10 N s
300 0.119181 11 O s 331 -0.102365 13 O s
275 0.090861 10 N s 262 -0.090078 10 N s
Vector 15 Occ=2.000000D+00 E=-1.109974D+00
MO Center= -2.0D+00, 6.1D-01, -2.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.389268 2 N s 6 0.266892 1 O s
64 0.263914 3 O s 68 0.155861 3 O s
10 0.154873 1 O s 39 0.152856 2 N s
31 -0.138515 2 N s 43 0.099531 2 N s
2 -0.091444 1 O s 30 -0.091732 2 N s
Vector 16 Occ=2.000000D+00 E=-9.602394D-01
MO Center= 1.5D+00, -4.4D-01, 1.7D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.380616 14 O s 368 0.244703 14 O s
296 0.223297 11 O s 335 -0.217307 13 O s
339 -0.167501 13 O s 300 0.151575 11 O s
180 0.142041 7 C s 360 -0.128668 14 O s
359 -0.083328 14 O s 269 0.078391 10 N py
Vector 17 Occ=2.000000D+00 E=-9.348697D-01
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357159 1 O s 64 -0.357999 3 O s
68 -0.266198 3 O s 10 0.262961 1 O s
37 0.207121 2 N py 33 0.145244 2 N py
2 -0.122069 1 O s 60 0.122601 3 O s
1 -0.079071 1 O s 59 0.079409 3 O s
Vector 18 Occ=2.000000D+00 E=-9.179548D-01
MO Center= 1.5D+00, -9.3D-01, 1.7D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.337482 11 O s 364 -0.316231 14 O s
300 0.237620 11 O s 335 -0.235373 13 O s
368 -0.212433 14 O s 339 -0.180720 13 O s
292 -0.113802 11 O s 360 0.107249 14 O s
180 -0.102127 7 C s 268 0.094167 10 N px
Vector 19 Occ=2.000000D+00 E=-7.705176D-01
MO Center= 9.6D-02, -2.6D-01, 1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.273472 8 C s 238 0.231918 9 C s
93 0.218526 4 C s 122 0.118171 5 C s
335 -0.116349 13 O s 267 0.113284 10 N s
269 0.109199 10 N py 205 -0.103004 8 C s
213 0.103087 8 C s 296 -0.101097 11 O s
Vector 20 Occ=2.000000D+00 E=-7.192235D-01
MO Center= -1.6D-01, -2.0D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.268173 4 C s 209 -0.193246 8 C s
267 -0.173693 10 N s 296 0.143872 11 O s
269 -0.134090 10 N py 335 0.133095 13 O s
43 -0.131896 2 N s 122 0.131329 5 C s
275 0.126296 10 N s 300 0.120372 11 O s
Vector 21 Occ=2.000000D+00 E=-6.430433D-01
MO Center= -2.3D-02, 9.2D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.254301 6 C s 122 0.209052 5 C s
180 0.207327 7 C s 35 -0.159821 2 N s
64 0.120063 3 O s 68 0.106484 3 O s
6 0.100992 1 O s 39 -0.100199 2 N s
155 0.098355 6 C s 147 -0.093033 6 C s
Vector 22 Occ=2.000000D+00 E=-6.047118D-01
MO Center= -1.9D-01, -7.9D-02, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.327138 9 C s 267 -0.188311 10 N s
122 -0.154937 5 C s 35 -0.149540 2 N s
242 0.131502 9 C s 296 0.131033 11 O s
6 0.121498 1 O s 234 -0.119307 9 C s
300 0.116069 11 O s 10 0.108765 1 O s
Vector 23 Occ=2.000000D+00 E=-5.465034D-01
MO Center= 2.1D-01, 7.8D-01, 1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.292685 7 C s 122 -0.256462 5 C s
35 0.175511 2 N s 126 -0.138918 5 C s
364 -0.132455 14 O s 64 -0.125321 3 O s
68 -0.125897 3 O s 211 0.110185 8 C py
368 -0.100463 14 O s 176 -0.099807 7 C s
Vector 24 Occ=2.000000D+00 E=-5.123321D-01
MO Center= 9.7D-01, -9.8D-01, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.222451 10 N s 130 -0.190983 5 C s
335 -0.191660 13 O s 339 -0.189121 13 O s
188 0.167482 7 C s 209 -0.154909 8 C s
300 -0.152456 11 O s 296 -0.149367 11 O s
190 0.132800 7 C py 271 0.131135 10 N s
Vector 25 Occ=2.000000D+00 E=-4.713548D-01
MO Center= -1.8D-01, 2.6D-01, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.227147 6 C s 68 -0.170082 3 O s
35 0.168976 2 N s 64 -0.160968 3 O s
93 -0.154370 4 C s 182 0.145359 7 C py
10 -0.127078 1 O s 6 -0.120611 1 O s
238 0.112847 9 C s 211 -0.109237 8 C py
Vector 26 Occ=2.000000D+00 E=-4.486500D-01
MO Center= -8.3D-01, 2.2D-01, -9.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.196791 1 O s 6 0.178659 1 O s
68 0.150959 3 O s 8 0.148665 1 O py
66 -0.137868 3 O py 35 -0.134714 2 N s
64 0.132239 3 O s 38 0.130710 2 N pz
151 0.129430 6 C s 36 0.121533 2 N px
Vector 27 Occ=2.000000D+00 E=-4.256573D-01
MO Center= 8.4D-01, -1.7D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.233484 10 N px 270 -0.219581 10 N pz
264 0.152825 10 N px 272 0.150293 10 N px
266 -0.143727 10 N pz 274 -0.141316 10 N pz
336 0.131815 13 O px 338 -0.123808 13 O pz
297 0.110345 11 O px 299 -0.103832 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.206303D-01
MO Center= -1.6D-01, 8.6D-02, -1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.147931 3 O s 300 -0.138172 11 O s
10 0.135427 1 O s 296 -0.135190 11 O s
37 -0.132346 2 N py 64 -0.128259 3 O s
95 -0.127390 4 C py 6 0.118702 1 O s
45 0.118783 2 N py 130 0.111819 5 C s
Vector 29 Occ=2.000000D+00 E=-4.181314D-01
MO Center= -1.7D+00, 5.0D-01, -1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.237732 2 N px 38 -0.223566 2 N pz
32 0.155724 2 N px 40 0.152072 2 N px
34 -0.146441 2 N pz 42 -0.142990 2 N pz
7 0.127963 1 O px 65 0.127380 3 O px
9 -0.120456 1 O pz 67 -0.119707 3 O pz
Vector 30 Occ=2.000000D+00 E=-4.151775D-01
MO Center= 5.0D-01, -1.5D+00, 6.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.271100 13 O s 337 -0.213631 13 O py
335 0.212517 13 O s 269 0.174737 10 N py
333 -0.150883 13 O py 341 -0.136370 13 O py
265 0.114261 10 N py 130 0.105786 5 C s
122 0.094292 5 C s 268 0.093969 10 N px
Vector 31 Occ=2.000000D+00 E=-3.965198D-01
MO Center= -3.6D-01, 7.9D-03, -3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.183752 3 O s 37 0.172456 2 N py
66 -0.154918 3 O py 300 -0.146803 11 O s
64 0.144800 3 O s 10 -0.138262 1 O s
296 -0.134452 11 O s 33 0.112426 2 N py
62 -0.109289 3 O py 70 -0.103614 3 O py
Vector 32 Occ=2.000000D+00 E=-3.911702D-01
MO Center= -5.8D-01, 5.4D-01, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.173323 4 C s 37 0.133086 2 N py
8 -0.131296 1 O py 10 -0.128044 1 O s
124 -0.120350 5 C py 240 0.119220 9 C py
389 -0.112903 15 H s 209 -0.109162 8 C s
68 0.107647 3 O s 6 -0.097858 1 O s
Vector 33 Occ=2.000000D+00 E=-3.637478D-01
MO Center= 3.5D-01, -1.1D-01, 3.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.147209 14 O s 364 0.135303 14 O s
241 0.123874 9 C pz 239 0.121373 9 C px
182 0.115656 7 C py 399 -0.110234 16 H s
337 -0.107696 13 O py 209 0.104532 8 C s
366 0.098731 14 O py 365 0.097672 14 O px
Vector 34 Occ=2.000000D+00 E=-3.059844D-01
MO Center= -7.2D-02, 5.2D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.192061 4 C py 240 -0.180314 9 C py
124 -0.147455 5 C py 91 0.133206 4 C py
236 -0.127908 9 C py 399 0.118971 16 H s
99 0.112566 4 C py 180 0.111905 7 C s
120 -0.106215 5 C py 398 0.106254 16 H s
Vector 35 Occ=2.000000D+00 E=-2.943308D-01
MO Center= 1.2D+00, 4.2D-01, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.201064 14 O px 367 -0.189118 14 O pz
369 0.175219 14 O px 371 -0.164857 14 O pz
181 0.156637 7 C px 183 -0.147854 7 C pz
361 0.136769 14 O px 363 -0.128640 14 O pz
177 0.102205 7 C px 179 -0.096474 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.683410D-01
MO Center= 1.3D+00, -2.3D-01, 1.4D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.201559 11 O py 302 0.179364 11 O py
368 -0.168074 14 O s 275 -0.149691 10 N s
365 -0.149388 14 O px 367 -0.146195 14 O pz
130 0.142440 5 C s 294 0.138898 11 O py
366 -0.129247 14 O py 188 -0.126132 7 C s
Vector 37 Occ=2.000000D+00 E=-2.600360D-01
MO Center= 1.2D-01, 1.3D+00, 8.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.178322 5 C py 389 0.177815 15 H s
298 0.143563 11 O py 388 0.141209 15 H s
125 -0.134711 5 C pz 120 0.124031 5 C py
302 0.124484 11 O py 154 0.113391 6 C pz
123 -0.110805 5 C px 182 0.109858 7 C py
Vector 38 Occ=2.000000D+00 E=-2.376544D-01
MO Center= 3.2D-01, -9.6D-03, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.136989 9 C px 94 0.135656 4 C px
365 -0.131902 14 O px 241 -0.128791 9 C pz
96 -0.127539 4 C pz 367 0.124407 14 O pz
297 -0.122645 11 O px 369 -0.118018 14 O px
299 0.115313 11 O pz 301 -0.113239 11 O px
Vector 39 Occ=2.000000D+00 E=-2.139844D-01
MO Center= 1.2D+00, -1.7D+00, 1.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.227356 11 O px 299 -0.212847 11 O pz
301 0.211970 11 O px 303 -0.198522 11 O pz
336 -0.196925 13 O px 338 0.187780 13 O pz
340 -0.177440 13 O px 342 0.169304 13 O pz
293 0.156274 11 O px 295 -0.146280 11 O pz
Vector 40 Occ=2.000000D+00 E=-2.116660D-01
MO Center= 1.4D-01, -1.5D+00, 2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 0.217475 13 O pz 342 0.202572 13 O pz
336 0.191894 13 O px 340 0.179206 13 O px
337 -0.168800 13 O py 334 0.152040 13 O pz
341 -0.151264 13 O py 332 0.134240 13 O px
333 -0.116703 13 O py 67 -0.107226 3 O pz
Vector 41 Occ=2.000000D+00 E=-2.048886D-01
MO Center= -1.4D+00, -1.6D-01, -1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.191324 2 N s 67 -0.188881 3 O pz
65 -0.172763 3 O px 71 -0.173297 3 O pz
9 -0.169533 1 O pz 7 -0.162242 1 O px
69 -0.157484 3 O px 13 -0.150949 1 O pz
11 -0.146014 1 O px 63 -0.133107 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.039570D-01
MO Center= -2.2D+00, 6.1D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232728 3 O px 7 0.225702 1 O px
67 0.218736 3 O pz 9 -0.212334 1 O pz
69 -0.211854 3 O px 11 0.204692 1 O px
71 0.199099 3 O pz 13 -0.192559 1 O pz
61 -0.159898 3 O px 3 0.154959 1 O px
Vector 43 Occ=2.000000D+00 E=-1.835138D-01
MO Center= -9.6D-01, 3.3D-01, -1.1D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.248652 5 C s 188 -0.237724 7 C s
133 0.182929 5 C pz 131 0.181655 5 C px
298 0.180117 11 O py 8 -0.178427 1 O py
159 -0.178765 6 C s 66 -0.171976 3 O py
7 -0.169214 1 O px 101 0.167274 4 C s
Vector 44 Occ=2.000000D+00 E=-1.746364D-01
MO Center= 4.0D-01, -1.2D-01, 4.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.233519 11 O py 366 0.234659 14 O py
302 0.204772 11 O py 188 0.189098 7 C s
370 0.185826 14 O py 130 -0.176649 5 C s
362 0.163220 14 O py 294 0.161378 11 O py
133 -0.143429 5 C pz 131 -0.140895 5 C px
Vector 45 Occ=2.000000D+00 E=-1.501729D-01
MO Center= 1.8D-01, 1.7D-01, 1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.173737 8 C px 212 -0.163410 8 C pz
214 0.154425 8 C px 123 -0.144723 5 C px
216 -0.145424 8 C pz 125 0.136223 5 C pz
127 -0.115704 5 C px 206 0.113405 8 C px
336 -0.110839 13 O px 129 0.108983 5 C pz
Vector 46 Occ=2.000000D+00 E=-1.104149D-01
MO Center= 3.7D-01, 7.9D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.138791 6 C px 365 -0.139177 14 O px
369 -0.135782 14 O px 367 0.131160 14 O pz
154 -0.130491 6 C pz 371 0.127915 14 O pz
239 -0.113076 9 C px 156 0.110828 6 C px
94 -0.107412 4 C px 241 0.106257 9 C pz
Vector 47 Occ=2.000000D+00 E=-5.222391D-02
MO Center= 7.6D-01, 2.2D+00, 6.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.349552 6 C s 153 0.265204 6 C py
151 0.246640 6 C s 157 0.229580 6 C py
149 0.188077 6 C py 152 0.109528 6 C px
122 -0.107731 5 C s 180 -0.105949 7 C s
390 -0.095374 15 H s 159 0.093398 6 C s
Vector 48 Occ=0.000000D+00 E= 1.150581D-03
MO Center= 1.2D-01, -9.1D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.223628 10 N px 274 -0.210341 10 N pz
268 0.200742 10 N px 270 -0.188809 10 N pz
340 -0.154887 13 O px 342 0.145667 13 O pz
336 -0.140167 13 O px 301 -0.136088 11 O px
264 0.133983 10 N px 243 -0.133261 9 C px
Vector 49 Occ=0.000000D+00 E= 3.014507D-02
MO Center= -7.6D-01, 5.1D-01, -8.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.236499 2 N px 42 -0.222405 2 N pz
36 0.203037 2 N px 38 -0.190965 2 N pz
185 0.156735 7 C px 69 -0.152086 3 O px
11 -0.147403 1 O px 187 -0.147514 7 C pz
71 0.143046 3 O pz 13 0.138616 1 O pz
Vector 50 Occ=0.000000D+00 E= 1.042153D-01
MO Center= -4.1D-01, -1.2D+00, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.735192 16 H s 248 3.601380 9 C py
275 -3.093647 10 N s 219 -2.643202 8 C py
43 -2.470634 2 N s 130 -2.003329 5 C s
391 1.760799 15 H s 247 1.701973 9 C px
104 -1.508695 4 C pz 102 -1.482339 4 C px
Vector 51 Occ=0.000000D+00 E= 1.184720D-01
MO Center= 2.4D-02, 2.1D+00, -1.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.511739 15 H s 133 5.710366 5 C pz
131 5.097036 5 C px 188 -4.480735 7 C s
159 -4.061423 6 C s 130 3.789288 5 C s
190 -3.724250 7 C py 101 3.162735 4 C s
132 -3.091398 5 C py 323 -2.488480 12 H s
Vector 52 Occ=0.000000D+00 E= 1.252513D-01
MO Center= 7.4D-01, -6.0D-01, 8.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.886886 16 H s 391 -3.595925 15 H s
248 3.384451 9 C py 323 -2.603338 12 H s
133 -2.195796 5 C pz 188 2.198437 7 C s
132 1.983572 5 C py 131 -1.888612 5 C px
190 1.729202 7 C py 130 -1.714992 5 C s
Vector 53 Occ=0.000000D+00 E= 1.264274D-01
MO Center= 3.4D-01, 3.2D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.602349 8 C px 220 -0.569734 8 C pz
247 -0.510191 9 C px 249 0.475941 9 C pz
160 -0.302626 6 C px 131 0.295111 5 C px
214 0.291135 8 C px 162 0.288289 6 C pz
216 -0.275527 8 C pz 133 -0.273877 5 C pz
Vector 54 Occ=0.000000D+00 E= 1.367046D-01
MO Center= -1.5D-01, 6.2D-01, -2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.858815 4 C px 104 -0.796949 4 C pz
247 -0.520440 9 C px 249 0.483650 9 C pz
131 -0.449284 5 C px 133 0.411765 5 C pz
44 -0.318676 2 N px 98 0.299914 4 C px
46 0.298124 2 N pz 185 0.288489 7 C px
Vector 55 Occ=0.000000D+00 E= 1.525131D-01
MO Center= -1.9D-01, -5.3D-02, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.524780 2 N s 275 6.665233 10 N s
130 -5.348862 5 C s 101 -3.931895 4 C s
104 3.419693 4 C pz 102 3.202860 4 C px
246 -3.151030 9 C s 401 3.097985 16 H s
219 2.981855 8 C py 190 2.510463 7 C py
Vector 56 Occ=0.000000D+00 E= 1.571906D-01
MO Center= -1.9D-01, -2.9D-01, -1.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.526455 10 N s 219 5.107919 8 C py
104 -4.912841 4 C pz 130 4.834776 5 C s
188 -4.452468 7 C s 102 -4.328741 4 C px
159 -4.254962 6 C s 220 -4.263466 8 C pz
43 -4.155841 2 N s 218 -3.547785 8 C px
Vector 57 Occ=0.000000D+00 E= 1.680196D-01
MO Center= -1.5D-01, 2.9D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.403221 9 C px 249 -0.367673 9 C pz
189 0.236283 7 C px 191 -0.213351 7 C pz
243 -0.204910 9 C px 245 0.193679 9 C pz
102 0.172050 4 C px 104 -0.166214 4 C pz
220 -0.147745 8 C pz 218 0.142930 8 C px
Vector 58 Occ=0.000000D+00 E= 1.738075D-01
MO Center= 1.4D+00, 1.0D+00, 1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.865003 5 C s 159 -4.009117 6 C s
191 3.601311 7 C pz 188 -3.293106 7 C s
219 3.294041 8 C py 190 -3.203057 7 C py
103 3.108962 4 C py 189 3.105052 7 C px
372 -2.780005 14 O s 14 2.744198 1 O s
Vector 59 Occ=0.000000D+00 E= 1.973195D-01
MO Center= 2.6D-01, 4.1D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.131242 8 C px 220 -1.071135 8 C pz
102 -0.593178 4 C px 247 -0.593689 9 C px
249 0.567391 9 C pz 104 0.535221 4 C pz
189 0.534266 7 C px 191 -0.510121 7 C pz
276 -0.473555 10 N px 278 0.448894 10 N pz
Vector 60 Occ=0.000000D+00 E= 1.993986D-01
MO Center= 1.3D-01, 9.4D-01, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.037685 9 C px 249 -0.976564 9 C pz
102 -0.702573 4 C px 104 0.650671 4 C pz
160 -0.598498 6 C px 162 0.568741 6 C pz
218 0.277318 8 C px 220 -0.264639 8 C pz
276 -0.239258 10 N px 278 0.223251 10 N pz
Vector 61 Occ=0.000000D+00 E= 2.012661D-01
MO Center= -3.4D-01, 4.8D-01, -4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.224745 2 N s 130 4.737482 5 C s
72 -3.958965 3 O s 343 -3.908640 13 O s
14 -3.797548 1 O s 101 3.364679 4 C s
190 -3.312834 7 C py 277 -3.151927 10 N py
275 2.978611 10 N s 401 -2.960297 16 H s
Vector 62 Occ=0.000000D+00 E= 2.076305D-01
MO Center= 3.3D-01, 1.4D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.613769 10 N s 130 8.392976 5 C s
43 -7.554548 2 N s 159 -5.380755 6 C s
219 5.306538 8 C py 188 -5.227229 7 C s
101 5.198793 4 C s 190 -4.963979 7 C py
343 -4.627859 13 O s 103 4.473569 4 C py
Vector 63 Occ=0.000000D+00 E= 2.106483D-01
MO Center= -1.8D-01, -9.0D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.926828 2 N s 104 6.082906 4 C pz
102 5.363173 4 C px 275 -5.227004 10 N s
159 4.769028 6 C s 220 4.684837 8 C pz
133 -4.616322 5 C pz 131 -4.279336 5 C px
218 4.276252 8 C px 249 -4.247987 9 C pz
Vector 64 Occ=0.000000D+00 E= 2.181878D-01
MO Center= -8.5D-01, -1.2D+00, -7.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 9.129725 9 C py 275 -8.711726 10 N s
130 -7.841556 5 C s 401 7.142365 16 H s
219 -6.757715 8 C py 159 5.737270 6 C s
101 -5.410591 4 C s 103 -5.191808 4 C py
220 5.007890 8 C pz 188 4.622296 7 C s
Vector 65 Occ=0.000000D+00 E= 2.328286D-01
MO Center= -2.6D-01, 2.0D+00, -4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.632761 7 C s 133 10.865660 5 C pz
131 9.949170 5 C px 130 9.427057 5 C s
159 -8.481410 6 C s 190 -8.311757 7 C py
391 7.959831 15 H s 101 7.148542 4 C s
43 -6.535760 2 N s 162 5.601203 6 C pz
Vector 66 Occ=0.000000D+00 E= 2.401275D-01
MO Center= 5.8D-02, 8.2D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -2.419706 8 C px 102 2.385783 4 C px
189 2.360896 7 C px 220 2.277130 8 C pz
104 -2.240791 4 C pz 191 -2.223847 7 C pz
131 -1.784121 5 C px 133 1.677677 5 C pz
44 -0.563175 2 N px 276 0.540064 10 N px
Vector 67 Occ=0.000000D+00 E= 2.434307D-01
MO Center= 6.0D-02, 1.1D+00, -4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.093003 5 C pz 131 8.049442 5 C px
275 7.978182 10 N s 391 7.703104 15 H s
159 -6.262865 6 C s 43 -5.959208 2 N s
188 -5.921769 7 C s 103 5.788914 4 C py
132 -5.672413 5 C py 130 5.331943 5 C s
Vector 68 Occ=0.000000D+00 E= 2.462280D-01
MO Center= 1.3D-01, 6.9D-01, 7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.773921 9 C px 249 -2.619786 9 C pz
218 -2.245885 8 C px 220 2.108558 8 C pz
102 -1.960685 4 C px 104 1.857863 4 C pz
160 1.177972 6 C px 162 -1.091956 6 C pz
276 0.369524 10 N px 278 -0.346241 10 N pz
Vector 69 Occ=0.000000D+00 E= 2.512787D-01
MO Center= -4.0D-01, -1.6D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.723361 10 N s 401 -6.713292 16 H s
130 6.626784 5 C s 343 -6.307669 13 O s
159 -5.853405 6 C s 248 -4.867535 9 C py
72 -4.241390 3 O s 219 4.150299 8 C py
190 -4.044756 7 C py 101 3.987902 4 C s
Vector 70 Occ=0.000000D+00 E= 2.564856D-01
MO Center= 7.1D-01, 4.0D-01, 7.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.459958 5 C s 188 -10.149582 7 C s
43 -9.607019 2 N s 159 -7.399609 6 C s
101 7.003359 4 C s 162 6.482297 6 C pz
132 6.381946 5 C py 160 5.634292 6 C px
131 5.502757 5 C px 161 -5.318174 6 C py
Vector 71 Occ=0.000000D+00 E= 2.588704D-01
MO Center= 5.8D-01, 1.3D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.101465 2 N s 104 5.389324 4 C pz
102 5.084851 4 C px 249 -4.636751 9 C pz
247 -4.547139 9 C px 188 -4.175610 7 C s
162 3.710283 6 C pz 160 3.336018 6 C px
304 -3.105845 11 O s 191 -2.966922 7 C pz
Vector 72 Occ=0.000000D+00 E= 2.652360D-01
MO Center= 4.3D-01, 1.0D+00, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.590736 8 C px 189 -5.391849 7 C px
102 5.243499 4 C px 220 -5.221916 8 C pz
191 5.050599 7 C pz 104 -4.888177 4 C pz
247 -4.714871 9 C px 131 -4.558391 5 C px
160 4.401857 6 C px 249 4.410602 9 C pz
Vector 73 Occ=0.000000D+00 E= 2.691338D-01
MO Center= 1.1D-01, -2.0D-01, 1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.829268 10 N s 43 15.663923 2 N s
219 10.234782 8 C py 130 -7.798092 5 C s
133 -6.196585 5 C pz 104 6.158574 4 C pz
102 5.777847 4 C px 131 -5.788730 5 C px
188 5.345397 7 C s 304 -5.245091 11 O s
Vector 74 Occ=0.000000D+00 E= 2.751145D-01
MO Center= -1.6D-01, 8.6D-02, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.390769 2 N s 190 6.795896 7 C py
72 -5.860984 3 O s 45 -5.229186 2 N py
249 4.526582 9 C pz 247 4.234225 9 C px
277 4.092061 10 N py 130 -3.929902 5 C s
218 -3.641257 8 C px 220 -3.592786 8 C pz
Vector 75 Occ=0.000000D+00 E= 2.785128D-01
MO Center= -1.8D-01, -1.8D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.786874 4 C px 104 -2.547243 4 C pz
218 2.381426 8 C px 220 -2.203228 8 C pz
247 -1.856575 9 C px 249 1.745744 9 C pz
131 -1.526034 5 C px 133 1.339958 5 C pz
44 -1.168873 2 N px 189 -1.117005 7 C px
Vector 76 Occ=0.000000D+00 E= 2.846707D-01
MO Center= -3.7D-01, 3.0D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.774928 2 N py 103 -10.774445 4 C py
130 -10.095650 5 C s 248 8.425073 9 C py
14 -7.998072 1 O s 72 7.309065 3 O s
275 6.072276 10 N s 188 5.930676 7 C s
190 5.662690 7 C py 162 -4.519764 6 C pz
Vector 77 Occ=0.000000D+00 E= 2.904564D-01
MO Center= 1.8D-01, -3.5D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.011546 2 N s 275 -9.914068 10 N s
104 9.439468 4 C pz 304 9.375403 11 O s
102 8.544897 4 C px 220 8.156469 8 C pz
218 7.092006 8 C px 133 -6.545010 5 C pz
278 -6.416340 10 N pz 131 -6.360632 5 C px
Vector 78 Occ=0.000000D+00 E= 2.985893D-01
MO Center= -2.4D-01, 4.5D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.970815 8 C py 43 -8.173159 2 N s
275 8.089574 10 N s 190 -7.859053 7 C py
343 -6.686505 13 O s 159 -6.508177 6 C s
104 -6.011615 4 C pz 103 5.285101 4 C py
102 -5.185625 4 C px 14 4.559561 1 O s
Vector 79 Occ=0.000000D+00 E= 3.056736D-01
MO Center= 1.6D-01, 1.2D+00, 5.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.461459 6 C px 133 2.448306 5 C pz
131 -2.214826 5 C px 104 -1.906429 4 C pz
162 -1.911027 6 C pz 247 -1.785438 9 C px
102 1.700724 4 C px 249 1.675229 9 C pz
189 -1.420715 7 C px 220 -1.341803 8 C pz
Vector 80 Occ=0.000000D+00 E= 3.069466D-01
MO Center= 1.2D-01, 6.1D-01, 7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.864966 5 C s 188 -20.603962 7 C s
43 -18.107772 2 N s 159 -16.487975 6 C s
162 16.178607 6 C pz 101 14.290965 4 C s
160 14.309151 6 C px 190 -13.890748 7 C py
131 13.785016 5 C px 132 13.533419 5 C py
Vector 81 Occ=0.000000D+00 E= 3.210293D-01
MO Center= -4.8D-01, 2.6D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.339067 7 C s 130 18.048781 5 C s
159 -12.910526 6 C s 43 12.247753 2 N s
162 11.430600 6 C pz 190 -11.468196 7 C py
160 10.215349 6 C px 101 9.986623 4 C s
131 9.568596 5 C px 133 9.475269 5 C pz
Vector 82 Occ=0.000000D+00 E= 3.231250D-01
MO Center= 5.8D-01, -1.2D-02, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.026173 7 C s 159 18.746387 6 C s
130 -16.826670 5 C s 275 -14.458448 10 N s
133 -11.772878 5 C pz 131 -11.567229 5 C px
101 -11.243853 4 C s 190 10.613373 7 C py
162 -8.828040 6 C pz 103 -8.486708 4 C py
Vector 83 Occ=0.000000D+00 E= 3.272593D-01
MO Center= 4.1D-02, -2.6D-01, 6.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.922200 4 C px 305 0.881527 11 O px
104 -0.835682 4 C pz 307 -0.832726 11 O pz
189 -0.802061 7 C px 191 0.746138 7 C pz
15 -0.651493 1 O px 17 0.608419 1 O pz
44 -0.494825 2 N px 160 0.484736 6 C px
Vector 84 Occ=0.000000D+00 E= 3.384953D-01
MO Center= -3.2D-01, -9.1D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -3.319376 8 C px 102 3.295376 4 C px
220 3.146481 8 C pz 104 -3.117873 4 C pz
189 1.766162 7 C px 131 -1.665313 5 C px
191 -1.652578 7 C pz 133 1.306501 5 C pz
44 -1.180516 2 N px 46 1.096603 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.402125D-01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.735886 5 C s 188 -41.596874 7 C s
162 27.934687 6 C pz 101 27.093714 4 C s
190 -27.186943 7 C py 159 -26.076053 6 C s
160 24.854705 6 C px 131 24.579167 5 C px
133 24.470251 5 C pz 132 17.614707 5 C py
Vector 86 Occ=0.000000D+00 E= 3.424849D-01
MO Center= -2.9D-01, 4.5D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.544262 7 C s 130 -23.231062 5 C s
159 19.029074 6 C s 131 -17.046653 5 C px
133 -16.946760 5 C pz 162 -15.160496 6 C pz
160 -13.189009 6 C px 101 -13.104465 4 C s
132 -12.598044 5 C py 43 -12.441366 2 N s
Vector 87 Occ=0.000000D+00 E= 3.483403D-01
MO Center= 3.5D-01, -3.2D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.729121 5 C s 188 -22.821062 7 C s
159 -16.251241 6 C s 101 15.072664 4 C s
131 15.092424 5 C px 162 14.915217 6 C pz
133 14.773019 5 C pz 132 13.556184 5 C py
160 13.103640 6 C px 190 -13.010412 7 C py
Vector 88 Occ=0.000000D+00 E= 3.614900D-01
MO Center= -1.1D-01, -4.5D-02, -1.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.928432 5 C s 188 -18.154398 7 C s
190 -13.443666 7 C py 162 12.598205 6 C pz
101 12.495881 4 C s 159 -12.389592 6 C s
131 11.806091 5 C px 133 11.850987 5 C pz
160 11.215252 6 C px 132 7.411891 5 C py
Vector 89 Occ=0.000000D+00 E= 3.692182D-01
MO Center= -5.5D-01, -4.3D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.350587 7 C px 191 -2.182771 7 C pz
160 -1.965758 6 C px 162 1.816449 6 C pz
131 1.317522 5 C px 133 -1.239492 5 C pz
247 -1.132934 9 C px 73 1.078798 3 O px
249 1.020635 9 C pz 75 -1.011238 3 O pz
Vector 90 Occ=0.000000D+00 E= 3.772129D-01
MO Center= -3.1D-02, -4.0D-01, 2.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.718340 5 C py 401 5.662813 16 H s
162 5.136947 6 C pz 248 4.963037 9 C py
188 -4.556991 7 C s 160 4.473925 6 C px
43 4.352882 2 N s 247 4.302271 9 C px
191 -4.102570 7 C pz 249 4.109412 9 C pz
Vector 91 Occ=0.000000D+00 E= 3.818866D-01
MO Center= -2.1D-01, 4.5D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.681695 5 C s 188 -15.972246 7 C s
101 12.692508 4 C s 132 11.937534 5 C py
159 -11.355917 6 C s 131 10.780875 5 C px
133 10.338695 5 C pz 190 -9.675471 7 C py
162 9.555876 6 C pz 160 8.315803 6 C px
Vector 92 Occ=0.000000D+00 E= 3.882517D-01
MO Center= -4.4D-01, -2.7D-01, -4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.136204 5 C s 190 -9.211261 7 C py
248 -9.185543 9 C py 162 7.951302 6 C pz
103 7.416116 4 C py 160 7.280030 6 C px
188 -7.306180 7 C s 101 6.386727 4 C s
159 -5.803677 6 C s 219 5.528630 8 C py
Vector 93 Occ=0.000000D+00 E= 3.954162D-01
MO Center= 6.6D-01, -6.6D-01, 7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 3.846430 10 N px 278 -3.752172 10 N pz
218 -2.251872 8 C px 220 2.190261 8 C pz
305 -1.724412 11 O px 307 1.611690 11 O pz
344 -1.391654 13 O px 346 1.313632 13 O pz
44 1.146696 2 N px 46 -1.105381 2 N pz
Vector 94 Occ=0.000000D+00 E= 3.955895D-01
MO Center= -8.3D-01, 8.4D-02, -9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 13.177251 2 N py 130 11.286575 5 C s
190 -10.671962 7 C py 188 -10.118895 7 C s
159 -8.757397 6 C s 131 8.675558 5 C px
133 8.617531 5 C pz 14 -8.561959 1 O s
101 8.216548 4 C s 72 8.116246 3 O s
Vector 95 Occ=0.000000D+00 E= 4.000133D-01
MO Center= 2.3D-01, 1.2D+00, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.436752 5 C s 188 -28.691887 7 C s
133 24.859784 5 C pz 131 23.588323 5 C px
159 -22.566827 6 C s 101 19.307212 4 C s
190 -18.173770 7 C py 103 14.627949 4 C py
162 14.296386 6 C pz 160 12.713197 6 C px
Vector 96 Occ=0.000000D+00 E= 4.049829D-01
MO Center= -3.4D-01, -2.7D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.015825 8 C px 220 -5.628177 8 C pz
276 -4.331555 10 N px 278 4.109864 10 N pz
44 4.056381 2 N px 46 -3.821731 2 N pz
189 -3.232998 7 C px 102 -3.042020 4 C px
191 3.000594 7 C pz 104 2.851517 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.092788D-01
MO Center= 1.3D+00, 1.2D-01, 1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.068467 5 C s 184 -5.858592 7 C s
188 -5.710616 7 C s 304 5.570032 11 O s
159 -5.418072 6 C s 132 4.695377 5 C py
101 4.385154 4 C s 191 4.274886 7 C pz
131 4.199318 5 C px 213 4.029307 8 C s
Vector 98 Occ=0.000000D+00 E= 4.182257D-01
MO Center= 1.1D-01, -2.9D-02, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.876951 5 C s 190 -12.239563 7 C py
159 -9.987056 6 C s 219 9.950911 8 C py
103 9.615960 4 C py 188 -9.167248 7 C s
162 8.508363 6 C pz 101 8.306897 4 C s
160 7.871776 6 C px 45 -7.550171 2 N py
Vector 99 Occ=0.000000D+00 E= 4.322612D-01
MO Center= 3.6D-01, 3.0D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.744350 4 C px 104 -5.385291 4 C pz
189 -5.099544 7 C px 191 4.798530 7 C pz
218 4.774161 8 C px 220 -4.459547 8 C pz
44 -4.127547 2 N px 247 -4.059444 9 C px
46 3.886503 2 N pz 249 3.794673 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.346811D-01
MO Center= 1.6D-01, -1.3D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.305350 10 N s 322 -6.803453 12 H s
372 5.809923 14 O s 130 -4.737875 5 C s
45 -4.613998 2 N py 343 -4.231217 13 O s
249 3.883176 9 C pz 132 -3.857206 5 C py
188 3.705928 7 C s 247 3.480770 9 C px
Vector 101 Occ=0.000000D+00 E= 4.412468D-01
MO Center= 5.1D-01, -6.0D-01, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.116548 8 C pz 248 9.794700 9 C py
218 9.164627 8 C px 188 8.952977 7 C s
278 -8.804430 10 N pz 133 -8.359659 5 C pz
276 -8.284895 10 N px 131 -7.677589 5 C px
249 -7.405735 9 C pz 159 7.079126 6 C s
Vector 102 Occ=0.000000D+00 E= 4.489918D-01
MO Center= -3.5D-01, 4.0D-02, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.168223 5 C s 188 -26.941955 7 C s
159 -23.092911 6 C s 190 -21.672130 7 C py
131 20.727573 5 C px 162 20.560150 6 C pz
133 20.189572 5 C pz 132 19.578139 5 C py
101 19.348492 4 C s 160 18.226219 6 C px
Vector 103 Occ=0.000000D+00 E= 4.503203D-01
MO Center= -7.5D-02, 2.2D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.253518 5 C py 322 -9.276626 12 H s
248 8.892952 9 C py 275 7.995643 10 N s
45 7.870329 2 N py 103 -7.273691 4 C py
372 6.634243 14 O s 242 -6.440199 9 C s
391 -4.604176 15 H s 72 4.502818 3 O s
Vector 104 Occ=0.000000D+00 E= 4.616994D-01
MO Center= 6.3D-01, 8.8D-01, 5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.574380 5 C s 190 -12.400157 7 C py
188 -9.902895 7 C s 159 -9.753157 6 C s
103 8.448364 4 C py 277 -8.209822 10 N py
101 7.440345 4 C s 219 6.732005 8 C py
133 6.608534 5 C pz 372 6.622210 14 O s
Vector 105 Occ=0.000000D+00 E= 4.699212D-01
MO Center= 4.2D-02, -8.5D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.223585 10 N s 188 8.977633 7 C s
130 -8.138578 5 C s 277 -7.668631 10 N py
343 -7.160246 13 O s 219 7.035335 8 C py
304 -6.672139 11 O s 213 6.118438 8 C s
133 -4.673639 5 C pz 131 -4.546313 5 C px
Vector 106 Occ=0.000000D+00 E= 4.836015D-01
MO Center= -6.9D-01, 5.2D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.913340 5 C s 188 -39.044557 7 C s
133 27.904068 5 C pz 131 27.551086 5 C px
159 -27.266555 6 C s 101 23.914414 4 C s
190 -22.905803 7 C py 162 22.283660 6 C pz
160 19.724757 6 C px 103 15.556374 4 C py
Vector 107 Occ=0.000000D+00 E= 4.983992D-01
MO Center= -7.9D-01, 2.3D-01, -8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.240746 7 C s 43 19.514510 2 N s
130 18.745418 5 C s 133 13.885621 5 C pz
159 -13.850912 6 C s 131 13.348308 5 C px
101 11.715845 4 C s 14 -9.725155 1 O s
162 8.327113 6 C pz 190 -8.185238 7 C py
Vector 108 Occ=0.000000D+00 E= 5.019428D-01
MO Center= -1.8D-01, -9.7D-02, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.192590 2 N s 130 -10.681538 5 C s
188 9.938906 7 C s 249 9.176023 9 C pz
247 8.551281 9 C px 162 -7.837249 6 C pz
133 -7.453733 5 C pz 72 -7.294470 3 O s
131 -7.298398 5 C px 160 -6.835701 6 C px
Vector 109 Occ=0.000000D+00 E= 5.120791D-01
MO Center= 4.3D-01, -9.9D-01, 5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.878817 8 C py 248 -12.247722 9 C py
104 -9.284542 4 C pz 102 -8.177780 4 C px
220 -8.065209 8 C pz 275 8.040154 10 N s
278 7.634054 10 N pz 304 -7.188720 11 O s
276 6.897299 10 N px 43 -6.688788 2 N s
Vector 110 Occ=0.000000D+00 E= 5.192793D-01
MO Center= -8.1D-04, 9.3D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.159412 5 C s 188 -18.203291 7 C s
159 -15.400859 6 C s 133 15.197975 5 C pz
131 14.479196 5 C px 101 12.404263 4 C s
190 -11.604857 7 C py 275 8.817405 10 N s
162 7.925741 6 C pz 160 7.101739 6 C px
Vector 111 Occ=0.000000D+00 E= 5.246946D-01
MO Center= 3.4D-01, 2.9D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -8.592345 10 N s 43 7.924409 2 N s
130 -7.289031 5 C s 159 6.306415 6 C s
343 6.199054 13 O s 188 5.886631 7 C s
14 -4.609517 1 O s 101 -4.502496 4 C s
277 4.385694 10 N py 190 3.799162 7 C py
Vector 112 Occ=0.000000D+00 E= 5.420187D-01
MO Center= 3.6D-01, -6.4D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 23.108405 10 N s 343 -13.207775 13 O s
159 -9.611040 6 C s 219 9.529066 8 C py
372 -8.735232 14 O s 322 8.251256 12 H s
304 -8.120536 11 O s 43 -7.669071 2 N s
242 7.316288 9 C s 133 6.906702 5 C pz
Vector 113 Occ=0.000000D+00 E= 5.528144D-01
MO Center= 4.1D-01, 3.6D-01, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.667091 5 C s 188 -18.438654 7 C s
159 -16.469071 6 C s 275 14.890670 10 N s
101 12.782273 4 C s 131 12.118781 5 C px
133 11.996904 5 C pz 162 11.675637 6 C pz
190 -11.310543 7 C py 160 10.457704 6 C px
Vector 114 Occ=0.000000D+00 E= 5.652428D-01
MO Center= -4.4D-02, 4.1D-01, -8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.827215 2 N s 275 -18.507936 10 N s
343 9.079021 13 O s 104 8.467395 4 C pz
219 -8.295538 8 C py 102 7.966307 4 C px
372 7.773582 14 O s 304 7.561239 11 O s
242 7.475462 9 C s 72 -7.414287 3 O s
Vector 115 Occ=0.000000D+00 E= 5.761679D-01
MO Center= -3.6D-01, 3.0D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.601634 2 N s 130 -18.314858 5 C s
14 -14.994183 1 O s 188 14.310338 7 C s
275 13.896441 10 N s 190 11.485878 7 C py
133 -11.052026 5 C pz 304 -10.909317 11 O s
131 -10.817301 5 C px 101 -9.566637 4 C s
Vector 116 Occ=0.000000D+00 E= 5.823901D-01
MO Center= 1.0D-01, 2.7D-01, 8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.752218 10 N s 43 11.406346 2 N s
155 -7.418249 6 C s 343 -6.207244 13 O s
242 -6.042858 9 C s 304 -5.757368 11 O s
190 5.583830 7 C py 130 -5.331593 5 C s
72 -5.204940 3 O s 213 -4.554640 8 C s
Vector 117 Occ=0.000000D+00 E= 5.941188D-01
MO Center= -1.1D+00, 2.7D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.731474 3 O s 45 20.126214 2 N py
14 -15.750563 1 O s 188 -13.951405 7 C s
43 -11.267791 2 N s 133 10.855893 5 C pz
131 10.781660 5 C px 159 -9.832241 6 C s
304 -9.243176 11 O s 242 8.295329 9 C s
Vector 118 Occ=0.000000D+00 E= 6.182002D-01
MO Center= 8.3D-01, -1.3D+00, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.672650 11 O s 343 -27.490140 13 O s
130 20.249082 5 C s 190 -19.139834 7 C py
276 -18.218021 10 N px 278 -17.950089 10 N pz
188 -16.391740 7 C s 162 15.723052 6 C pz
277 -15.032032 10 N py 160 14.124179 6 C px
Vector 119 Occ=0.000000D+00 E= 6.209446D-01
MO Center= 1.8D-01, 4.7D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.857327 4 C px 104 -1.690272 4 C pz
218 1.410446 8 C px 247 -1.333211 9 C px
220 -1.263746 8 C pz 249 1.153452 9 C pz
133 0.846785 5 C pz 131 -0.821420 5 C px
44 -0.811026 2 N px 46 0.756742 2 N pz
Vector 120 Occ=0.000000D+00 E= 6.363916D-01
MO Center= -5.0D-01, -6.2D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.224938 9 C px 249 -2.073117 9 C pz
102 -2.008343 4 C px 104 1.886047 4 C pz
218 -1.843835 8 C px 220 1.732205 8 C pz
44 1.167763 2 N px 46 -1.106311 2 N pz
131 1.084276 5 C px 276 1.081503 10 N px
Vector 121 Occ=0.000000D+00 E= 6.404276D-01
MO Center= -5.5D-01, 8.3D-01, -6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.371336 1 O s 45 -18.344723 2 N py
72 -13.666064 3 O s 275 12.078853 10 N s
43 -11.615603 2 N s 304 -9.175502 11 O s
126 8.056795 5 C s 249 8.093428 9 C pz
104 -7.888094 4 C pz 219 7.322128 8 C py
Vector 122 Occ=0.000000D+00 E= 6.543435D-01
MO Center= -3.3D-01, 1.9D-01, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.803698 5 C s 188 -12.066480 7 C s
45 11.717155 2 N py 72 10.408120 3 O s
132 9.645623 5 C py 43 -9.111926 2 N s
159 -8.898520 6 C s 97 8.706846 4 C s
275 8.592731 10 N s 101 8.475005 4 C s
Vector 123 Occ=0.000000D+00 E= 6.618971D-01
MO Center= -2.9D-01, 1.3D+00, -4.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.428153 2 N s 155 11.701230 6 C s
104 8.408777 4 C pz 126 -8.034887 5 C s
102 7.736810 4 C px 97 -6.821086 4 C s
275 5.387088 10 N s 249 -4.509716 9 C pz
247 -4.036701 9 C px 14 -3.941273 1 O s
Vector 124 Occ=0.000000D+00 E= 6.647006D-01
MO Center= -2.0D-01, 1.7D+00, -3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.965068 5 C px 133 -0.903482 5 C pz
127 -0.762199 5 C px 129 0.724890 5 C pz
44 0.712222 2 N px 46 -0.675112 2 N pz
104 0.656862 4 C pz 102 -0.613471 4 C px
98 -0.473069 4 C px 100 0.453822 4 C pz
Vector 125 Occ=0.000000D+00 E= 6.715969D-01
MO Center= 4.8D-01, 2.9D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.230077 5 C s 304 11.064890 11 O s
184 8.964059 7 C s 188 -8.969851 7 C s
190 -8.771533 7 C py 278 -8.278554 10 N pz
276 -8.236208 10 N px 101 7.985305 4 C s
275 -7.677693 10 N s 249 -7.100633 9 C pz
Vector 126 Occ=0.000000D+00 E= 6.743708D-01
MO Center= 7.6D-01, 1.9D-01, 7.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.644220 8 C pz 187 -0.628869 7 C pz
249 -0.630332 9 C pz 218 -0.617833 8 C px
185 0.613295 7 C px 247 0.585084 9 C px
189 0.576957 7 C px 243 -0.562357 9 C px
245 0.525554 9 C pz 276 -0.516909 10 N px
Vector 127 Occ=0.000000D+00 E= 6.841440D-01
MO Center= 7.8D-01, 6.9D-01, 7.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.828678 10 N s 213 -7.091643 8 C s
219 6.484476 8 C py 184 -6.156228 7 C s
322 6.104059 12 H s 155 6.071518 6 C s
159 -5.446718 6 C s 343 -5.209363 13 O s
45 -4.526642 2 N py 103 4.485042 4 C py
Vector 128 Occ=0.000000D+00 E= 7.144125D-01
MO Center= 4.0D-01, 6.3D-01, 4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.494452 5 C pz 130 1.423769 5 C s
188 -1.407542 7 C s 160 1.283548 6 C px
159 -1.081509 6 C s 213 -0.970031 8 C s
101 0.895437 4 C s 44 -0.830389 2 N px
278 -0.803834 10 N pz 100 -0.794729 4 C pz
Vector 129 Occ=0.000000D+00 E= 7.149927D-01
MO Center= 8.2D-01, 2.9D-01, 8.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.824866 5 C s 188 -20.472477 7 C s
159 -15.712251 6 C s 213 -13.906672 8 C s
131 13.538371 5 C px 133 13.464526 5 C pz
101 13.053795 4 C s 162 12.417456 6 C pz
275 11.449295 10 N s 190 -11.212602 7 C py
Vector 130 Occ=0.000000D+00 E= 7.272486D-01
MO Center= 4.5D-01, 1.3D+00, 3.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.578763 5 C s 132 7.272488 5 C py
190 -6.765017 7 C py 162 6.580030 6 C pz
160 5.894578 6 C px 277 -5.769385 10 N py
188 -5.202050 7 C s 219 4.983641 8 C py
159 -4.816683 6 C s 372 4.678248 14 O s
Vector 131 Occ=0.000000D+00 E= 7.315976D-01
MO Center= 3.5D-01, 2.7D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.317153 8 C px 216 -1.220039 8 C pz
276 -0.916920 10 N px 278 0.880269 10 N pz
185 -0.873461 7 C px 187 0.794867 7 C pz
127 0.702402 5 C px 129 -0.676747 5 C pz
131 -0.679585 5 C px 133 0.566064 5 C pz
Vector 132 Occ=0.000000D+00 E= 7.405936D-01
MO Center= -2.4D-01, 2.3D-01, -2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.813428 4 C s 43 14.601186 2 N s
155 -11.038672 6 C s 242 10.378512 9 C s
126 9.733853 5 C s 213 -7.479189 8 C s
130 -6.585203 5 C s 275 5.846458 10 N s
184 5.305692 7 C s 14 -4.832104 1 O s
Vector 133 Occ=0.000000D+00 E= 7.560719D-01
MO Center= -5.8D-02, 1.1D+00, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.126632 4 C px 100 -1.063692 4 C pz
243 -0.844717 9 C px 245 0.797368 9 C pz
185 0.757925 7 C px 187 -0.712696 7 C pz
156 -0.678271 6 C px 44 -0.627679 2 N px
158 0.628767 6 C pz 46 0.601994 2 N pz
Vector 134 Occ=0.000000D+00 E= 7.671352D-01
MO Center= 3.6D-01, -2.4D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.839585 5 C s 190 -9.414301 7 C py
248 -9.310073 9 C py 188 -9.190783 7 C s
242 9.159303 9 C s 159 -8.741171 6 C s
133 8.386481 5 C pz 131 7.910423 5 C px
101 7.780698 4 C s 219 7.653029 8 C py
Vector 135 Occ=0.000000D+00 E= 7.869194D-01
MO Center= -4.8D-01, 1.0D+00, -6.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -14.562851 5 C s 97 14.427020 4 C s
43 -10.678819 2 N s 132 -8.949505 5 C py
275 7.532103 10 N s 390 5.911337 15 H s
213 -5.780958 8 C s 248 -5.581927 9 C py
391 4.952726 15 H s 133 4.711279 5 C pz
Vector 136 Occ=0.000000D+00 E= 7.943841D-01
MO Center= -2.0D-02, 5.7D-01, -7.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.323827 6 C px 131 -1.302254 5 C px
133 1.256060 5 C pz 127 1.225726 5 C px
162 -1.211622 6 C pz 129 -1.131681 5 C pz
156 -1.075111 6 C px 98 -1.052806 4 C px
158 1.024253 6 C pz 185 1.027856 7 C px
Vector 137 Occ=0.000000D+00 E= 7.968889D-01
MO Center= 8.3D-01, 1.3D-02, 8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 21.247427 7 C s 322 15.100989 12 H s
372 -13.208624 14 O s 155 -10.552946 6 C s
249 -6.692454 9 C pz 188 6.522979 7 C s
130 -6.379946 5 C s 247 -6.202056 9 C px
220 5.716012 8 C pz 213 -5.642955 8 C s
Vector 138 Occ=0.000000D+00 E= 7.999886D-01
MO Center= -1.0D-01, 5.6D-01, -1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.017335 8 C s 184 -9.462923 7 C s
97 -8.453685 4 C s 275 -8.051369 10 N s
322 6.498362 12 H s 43 6.410013 2 N s
155 5.720422 6 C s 133 4.200693 5 C pz
390 4.164899 15 H s 132 -3.849294 5 C py
Vector 139 Occ=0.000000D+00 E= 8.015673D-01
MO Center= 2.4D-01, 1.1D+00, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.957976 6 C px 160 -0.933153 6 C px
158 -0.895036 6 C pz 133 -0.857928 5 C pz
162 0.834909 6 C pz 191 -0.803617 7 C pz
185 -0.783530 7 C px 189 0.738711 7 C px
187 0.650839 7 C pz 104 0.640697 4 C pz
Vector 140 Occ=0.000000D+00 E= 8.469039D-01
MO Center= 5.6D-02, 1.2D-02, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.581864 7 C s 126 -8.066957 5 C s
130 7.100109 5 C s 188 -6.854996 7 C s
39 -6.371834 2 N s 155 -5.835570 6 C s
271 5.113840 10 N s 275 -5.050826 10 N s
133 4.294147 5 C pz 131 4.027339 5 C px
Vector 141 Occ=0.000000D+00 E= 8.494048D-01
MO Center= -7.5D-01, 3.7D-01, -8.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.125494 8 C s 39 9.537785 2 N s
275 -5.570412 10 N s 184 -5.447942 7 C s
126 -5.333358 5 C s 242 -4.942044 9 C s
322 -4.633394 12 H s 97 4.179384 4 C s
155 4.117519 6 C s 130 4.017639 5 C s
Vector 142 Occ=0.000000D+00 E= 8.643736D-01
MO Center= 2.5D-01, -3.3D-01, 3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.287346 4 C s 271 8.111913 10 N s
242 -5.937186 9 C s 43 -5.797395 2 N s
244 -5.356438 9 C py 304 -4.533920 11 O s
372 -4.379608 14 O s 322 4.330694 12 H s
130 4.006572 5 C s 99 -3.425752 4 C py
Vector 143 Occ=0.000000D+00 E= 8.765920D-01
MO Center= 1.7D-01, 7.6D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.553846 7 C s 213 -6.085938 8 C s
97 -5.631991 4 C s 242 -4.499070 9 C s
188 -4.277341 7 C s 128 -4.201108 5 C py
133 4.123551 5 C pz 159 -3.941677 6 C s
215 -3.900941 8 C py 131 3.849944 5 C px
Vector 144 Occ=0.000000D+00 E= 8.831822D-01
MO Center= 1.8D-01, 3.8D-01, 1.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.226044 7 C px 191 -1.159252 7 C pz
218 -1.160866 8 C px 220 1.100527 8 C pz
276 1.043221 10 N px 278 -0.995818 10 N pz
102 -0.796664 4 C px 104 0.766120 4 C pz
243 0.748685 9 C px 160 -0.728804 6 C px
Vector 145 Occ=0.000000D+00 E= 8.923021D-01
MO Center= 3.0D-01, 1.2D+00, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.117055 6 C s 126 -18.924246 5 C s
184 -8.896371 7 C s 322 8.834754 12 H s
242 8.283892 9 C s 372 -5.646546 14 O s
158 -5.308944 6 C pz 156 -5.249234 6 C px
129 -5.081721 5 C pz 127 -4.762827 5 C px
Vector 146 Occ=0.000000D+00 E= 9.041849D-01
MO Center= 7.5D-02, 3.4D-01, 4.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.720883 5 C px 129 -0.686746 5 C pz
102 -0.617427 4 C px 156 -0.602737 6 C px
104 0.588054 4 C pz 112 -0.579319 4 C dxy
158 0.564501 6 C pz 44 0.514265 2 N px
115 0.515519 4 C dyz 228 -0.496922 8 C dxy
Vector 147 Occ=0.000000D+00 E= 9.166315D-01
MO Center= 7.4D-01, 2.7D-01, 7.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.946255 8 C px 220 -0.899760 8 C pz
276 -0.864318 10 N px 278 0.819077 10 N pz
189 -0.712918 7 C px 191 0.649831 7 C pz
102 -0.641632 4 C px 104 0.608768 4 C pz
216 -0.552388 8 C pz 44 0.518819 2 N px
Vector 148 Occ=0.000000D+00 E= 9.237754D-01
MO Center= -1.3D-01, -1.4D-01, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 23.824858 9 C s 97 -20.965912 4 C s
213 -19.806002 8 C s 155 -14.863494 6 C s
126 14.785122 5 C s 184 12.573476 7 C s
271 7.199129 10 N s 244 5.168517 9 C py
304 -5.111165 11 O s 216 4.843797 8 C pz
Vector 149 Occ=0.000000D+00 E= 9.397526D-01
MO Center= 2.3D-01, -6.8D-01, 3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.096611 8 C px 220 -1.973950 8 C pz
276 -1.714750 10 N px 278 1.635698 10 N pz
272 1.273267 10 N px 274 -1.206365 10 N pz
189 -0.964363 7 C px 191 0.916081 7 C pz
247 -0.884907 9 C px 249 0.861602 9 C pz
Vector 150 Occ=0.000000D+00 E= 9.471903D-01
MO Center= 8.5D-03, 7.2D-01, -5.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.681340 4 C py 130 -9.018144 5 C s
126 -8.706190 5 C s 188 7.292389 7 C s
242 6.901833 9 C s 190 5.744443 7 C py
159 5.275654 6 C s 162 -5.294720 6 C pz
101 -5.185836 4 C s 128 5.150031 5 C py
Vector 151 Occ=0.000000D+00 E= 9.648090D-01
MO Center= 1.2D-02, 5.9D-01, -4.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.927308 9 C s 213 -13.133136 8 C s
99 12.193365 4 C py 186 -10.515316 7 C py
215 -8.729769 8 C py 184 7.368163 7 C s
244 6.506339 9 C py 97 -5.845379 4 C s
127 4.372342 5 C px 129 4.369677 5 C pz
Vector 152 Occ=0.000000D+00 E= 9.698033D-01
MO Center= -8.6D-01, 4.3D-01, -9.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -2.061381 4 C px 44 1.913700 2 N px
104 1.902535 4 C pz 46 -1.787266 2 N pz
218 1.632795 8 C px 220 -1.542774 8 C pz
276 -1.538161 10 N px 278 1.464844 10 N pz
40 -1.308533 2 N px 42 1.220927 2 N pz
Vector 153 Occ=0.000000D+00 E= 9.862564D-01
MO Center= 4.1D-01, -2.0D-01, 4.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.257142 8 C px 220 -1.146392 8 C pz
216 1.072999 8 C pz 214 -1.006201 8 C px
272 0.895903 10 N px 102 -0.869395 4 C px
104 0.871835 4 C pz 276 -0.873502 10 N px
187 -0.843918 7 C pz 274 -0.847121 10 N pz
Vector 154 Occ=0.000000D+00 E= 9.969840D-01
MO Center= -2.1D-01, 4.9D-01, -2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.577312 7 C s 242 -6.920195 9 C s
372 -6.892322 14 O s 43 6.266887 2 N s
213 5.645860 8 C s 72 -4.996942 3 O s
248 -4.520677 9 C py 130 4.445086 5 C s
126 4.229544 5 C s 128 -4.191899 5 C py
Vector 155 Occ=0.000000D+00 E= 1.022316D+00
MO Center= 2.4D-01, 4.5D-01, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.131128 6 C s 186 -12.574676 7 C py
97 10.987362 4 C s 242 -7.419973 9 C s
157 -6.581419 6 C py 214 -5.741912 8 C px
215 -5.595321 8 C py 128 5.548721 5 C py
216 -5.560963 8 C pz 275 5.144321 10 N s
Vector 156 Occ=0.000000D+00 E= 1.040877D+00
MO Center= -1.6D-01, -5.2D-02, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.432438 8 C s 271 -8.974699 10 N s
155 -8.045308 6 C s 39 -7.483136 2 N s
186 7.496482 7 C py 97 6.979563 4 C s
130 6.852555 5 C s 216 6.878179 8 C pz
188 -6.491906 7 C s 214 6.487895 8 C px
Vector 157 Occ=0.000000D+00 E= 1.054920D+00
MO Center= 9.6D-01, -6.8D-01, 1.1D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.379676 10 N s 130 -6.703296 5 C s
188 6.397331 7 C s 271 -5.875178 10 N s
190 5.476350 7 C py 213 5.261365 8 C s
133 -4.782255 5 C pz 131 -4.632114 5 C px
159 4.314324 6 C s 304 -4.305960 11 O s
Vector 158 Occ=0.000000D+00 E= 1.063404D+00
MO Center= -2.4D-01, 2.4D-01, -2.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.190343 8 C s 97 -7.651300 4 C s
39 6.680698 2 N s 188 6.417470 7 C s
372 -6.336444 14 O s 43 -6.148483 2 N s
130 -6.110416 5 C s 275 5.380687 10 N s
271 -4.715332 10 N s 162 -3.834260 6 C pz
Vector 159 Occ=0.000000D+00 E= 1.098324D+00
MO Center= 1.4D-01, -3.9D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.201691 9 C px 245 -1.089760 9 C pz
98 -1.080938 4 C px 100 0.943914 4 C pz
127 0.512941 5 C px 129 -0.491224 5 C pz
170 -0.450928 6 C dxy 405 -0.445283 16 H px
173 0.436751 6 C dyz 227 0.438249 8 C dxx
Vector 160 Occ=0.000000D+00 E= 1.109998D+00
MO Center= 4.0D-01, 3.9D-01, 3.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.888534 7 C s 155 -8.701796 6 C s
213 -8.558063 8 C s 187 -6.153890 7 C pz
215 -5.709217 8 C py 185 -5.405291 7 C px
242 4.993830 9 C s 186 4.310936 7 C py
271 -4.137140 10 N s 126 3.732548 5 C s
Vector 161 Occ=0.000000D+00 E= 1.132999D+00
MO Center= -3.8D-01, 3.5D-01, -4.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.891190 5 C px 129 -0.817770 5 C pz
214 0.741799 8 C px 216 -0.695027 8 C pz
112 -0.537256 4 C dxy 115 0.526284 4 C dyz
243 -0.476610 9 C px 156 -0.453981 6 C px
245 0.454193 9 C pz 54 -0.448927 2 N dxy
Vector 162 Occ=0.000000D+00 E= 1.145288D+00
MO Center= -4.5D-01, 4.6D-01, -5.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.976580 6 C s 126 -22.357730 5 C s
184 -15.059050 7 C s 242 -14.965302 9 C s
97 12.907205 4 C s 213 9.816672 8 C s
100 9.697294 4 C pz 244 -9.120333 9 C py
98 8.996465 4 C px 130 8.398347 5 C s
Vector 163 Occ=0.000000D+00 E= 1.156329D+00
MO Center= -6.4D-02, 5.1D-02, -7.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.886098 4 C px 100 -0.846719 4 C pz
243 -0.834630 9 C px 245 0.754638 9 C pz
199 0.716240 7 C dxy 202 -0.686927 7 C dyz
405 0.665333 16 H px 407 -0.626942 16 H pz
140 0.571721 5 C dxx 127 -0.562051 5 C px
Vector 164 Occ=0.000000D+00 E= 1.166978D+00
MO Center= 2.0D-01, 2.4D-01, 1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 10.458170 8 C py 242 -10.463583 9 C s
271 10.234779 10 N s 184 -9.809784 7 C s
155 9.301421 6 C s 275 7.370553 10 N s
159 -5.138639 6 C s 10 -4.923789 1 O s
130 4.876609 5 C s 213 4.883674 8 C s
Vector 165 Occ=0.000000D+00 E= 1.178082D+00
MO Center= -9.6D-01, -3.8D-01, -9.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.751422 1 O px 69 -0.721606 3 O px
13 -0.702872 1 O pz 340 0.695975 13 O px
71 0.685981 3 O pz 342 -0.672585 13 O pz
54 -0.552967 2 N dxy 15 -0.512162 1 O px
57 0.506280 2 N dyz 17 0.481892 1 O pz
Vector 166 Occ=0.000000D+00 E= 1.184278D+00
MO Center= 2.8D-01, -1.2D+00, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.383134 10 N s 275 8.353942 10 N s
39 -7.791854 2 N s 304 -6.602632 11 O s
343 -6.028596 13 O s 126 5.235997 5 C s
97 4.690068 4 C s 100 -4.700687 4 C pz
98 -4.256744 4 C px 248 -4.249336 9 C py
Vector 167 Occ=0.000000D+00 E= 1.184419D+00
MO Center= -2.5D-01, -1.3D-01, -2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.899402 10 N s 98 -0.797297 4 C px
127 0.774500 5 C px 256 -0.676148 9 C dxx
275 0.664322 10 N s 39 -0.628017 2 N s
261 0.615155 9 C dzz 304 -0.599788 11 O s
301 0.527157 11 O px 158 0.524504 6 C pz
Vector 168 Occ=0.000000D+00 E= 1.186508D+00
MO Center= 6.6D-01, -3.6D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -11.075027 8 C py 39 10.374285 2 N s
184 8.687391 7 C s 271 -8.706113 10 N s
242 7.106578 9 C s 372 6.590743 14 O s
97 -6.397984 4 C s 43 5.143907 2 N s
244 4.392794 9 C py 14 -4.219153 1 O s
Vector 169 Occ=0.000000D+00 E= 1.189684D+00
MO Center= -1.3D+00, 3.8D-01, -1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.237421 7 C s 130 18.696585 5 C s
133 14.778471 5 C pz 159 -14.842175 6 C s
131 14.366539 5 C px 101 11.993142 4 C s
190 -10.614301 7 C py 162 9.600772 6 C pz
160 8.510411 6 C px 103 7.786192 4 C py
Vector 170 Occ=0.000000D+00 E= 1.197881D+00
MO Center= -5.4D-01, -1.0D+00, -4.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -0.968506 13 O px 342 0.903950 13 O pz
218 0.883628 8 C px 220 -0.887868 8 C pz
247 -0.842716 9 C px 249 0.808641 9 C pz
344 0.799544 13 O px 276 -0.763618 10 N px
346 -0.758551 13 O pz 278 0.740073 10 N pz
Vector 171 Occ=0.000000D+00 E= 1.206241D+00
MO Center= 1.1D+00, -3.9D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.202298 9 C s 213 -12.670799 8 C s
275 -12.391707 10 N s 39 -7.930722 2 N s
97 -7.904884 4 C s 126 6.465188 5 C s
244 6.159046 9 C py 155 -5.888205 6 C s
271 -5.782495 10 N s 219 -5.553465 8 C py
Vector 172 Occ=0.000000D+00 E= 1.214310D+00
MO Center= -1.8D+00, 6.5D-01, -1.9D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.752893 2 N px 46 -1.658079 2 N pz
11 1.064135 1 O px 15 -1.057753 1 O px
13 -1.002634 1 O pz 17 0.995936 1 O pz
73 -0.915238 3 O px 69 0.896984 3 O px
75 0.858892 3 O pz 71 -0.844047 3 O pz
Vector 173 Occ=0.000000D+00 E= 1.227893D+00
MO Center= -4.9D-01, -3.6D-01, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.464902 5 C s 155 -9.411916 6 C s
97 -8.458061 4 C s 184 6.338474 7 C s
99 -6.148632 4 C py 242 5.520248 9 C s
128 -5.385698 5 C py 343 5.247772 13 O s
43 4.641081 2 N s 98 -4.466207 4 C px
Vector 174 Occ=0.000000D+00 E= 1.231427D+00
MO Center= 1.5D+00, -1.5D+00, 1.7D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.424236 10 N px 278 -1.341556 10 N pz
301 1.305282 11 O px 303 -1.223942 11 O pz
305 -1.053793 11 O px 307 0.984948 11 O pz
272 -0.773761 10 N px 274 0.723868 10 N pz
340 0.684288 13 O px 344 -0.680126 13 O px
Vector 175 Occ=0.000000D+00 E= 1.250606D+00
MO Center= -3.1D-01, -6.2D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.280284 9 C s 343 8.595265 13 O s
304 -8.207977 11 O s 97 -7.997292 4 C s
213 -6.662140 8 C s 126 5.949808 5 C s
72 -5.492343 3 O s 43 5.347986 2 N s
276 4.953015 10 N px 278 4.860894 10 N pz
Vector 176 Occ=0.000000D+00 E= 1.261305D+00
MO Center= -6.5D-01, 2.7D-01, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -20.494621 9 C s 155 18.773410 6 C s
97 15.420044 4 C s 126 -13.742652 5 C s
72 -11.871453 3 O s 184 -10.184310 7 C s
45 -8.555167 2 N py 244 -7.970722 9 C py
100 7.830243 4 C pz 14 7.636550 1 O s
Vector 177 Occ=0.000000D+00 E= 1.267659D+00
MO Center= 1.6D+00, 6.0D-01, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.273002 7 C px 191 -2.097459 7 C pz
218 -1.942076 8 C px 220 1.802696 8 C pz
369 1.564893 14 O px 371 -1.436015 14 O pz
102 -1.330670 4 C px 373 -1.298807 14 O px
104 1.216142 4 C pz 375 1.216917 14 O pz
Vector 178 Occ=0.000000D+00 E= 1.271943D+00
MO Center= -2.2D-01, 4.7D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.854762 8 C s 14 -10.645624 1 O s
155 8.443220 6 C s 184 -8.403840 7 C s
43 8.011876 2 N s 304 6.999652 11 O s
343 -6.628806 13 O s 39 6.106729 2 N s
97 -5.851706 4 C s 45 5.765636 2 N py
Vector 179 Occ=0.000000D+00 E= 1.277927D+00
MO Center= 7.6D-01, -3.0D-01, 8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.217084 9 C s 304 10.377775 11 O s
343 -9.787877 13 O s 271 -8.775671 10 N s
215 -7.954141 8 C py 43 7.562428 2 N s
97 -5.970906 4 C s 216 5.733192 8 C pz
273 -5.562374 10 N py 276 -5.320750 10 N px
Vector 180 Occ=0.000000D+00 E= 1.278929D+00
MO Center= -5.7D-01, 7.2D-01, -6.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.309015 4 C pz 102 -1.122602 4 C px
98 1.036737 4 C px 46 -0.930680 2 N pz
141 0.914947 5 C dxy 100 -0.882352 4 C pz
42 0.862522 2 N pz 44 0.832130 2 N px
40 -0.817955 2 N px 144 -0.810677 5 C dyz
Vector 181 Occ=0.000000D+00 E= 1.295680D+00
MO Center= 7.1D-01, -7.1D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.895482 10 N s 130 10.815362 5 C s
159 -8.885066 6 C s 188 -8.183207 7 C s
14 8.015073 1 O s 300 7.143198 11 O s
133 6.811329 5 C pz 101 6.675053 4 C s
131 6.556226 5 C px 190 -6.451406 7 C py
Vector 182 Occ=0.000000D+00 E= 1.304994D+00
MO Center= -1.6D-01, 5.8D-01, -2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.501767 9 C s 155 -10.842595 6 C s
99 8.427260 4 C py 72 -8.084071 3 O s
126 -7.731291 5 C s 14 6.611438 1 O s
45 -6.450642 2 N py 186 5.396773 7 C py
244 5.224539 9 C py 213 5.089899 8 C s
Vector 183 Occ=0.000000D+00 E= 1.328874D+00
MO Center= 8.9D-02, -8.2D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.795232 8 C s 343 11.252534 13 O s
242 -10.761816 9 C s 271 -10.398810 10 N s
130 -9.235059 5 C s 188 8.218507 7 C s
245 -8.047172 9 C pz 243 -7.524452 9 C px
159 7.362714 6 C s 215 -7.115009 8 C py
Vector 184 Occ=0.000000D+00 E= 1.329857D+00
MO Center= 1.7D-01, -2.3D-01, 2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.591265 8 C px 220 -1.475439 8 C pz
214 -1.277303 8 C px 102 1.265372 4 C px
189 -1.249659 7 C px 247 -1.244903 9 C px
249 1.203784 9 C pz 191 1.187328 7 C pz
104 -1.157290 4 C pz 216 1.099052 8 C pz
Vector 185 Occ=0.000000D+00 E= 1.331353D+00
MO Center= -2.6D-01, 9.0D-01, -3.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 19.370321 9 C s 97 -12.438394 4 C s
130 12.033448 5 C s 43 -11.351280 2 N s
304 10.851801 11 O s 190 -8.971177 7 C py
244 8.405906 9 C py 14 7.945599 1 O s
188 -7.635098 7 C s 343 -6.446651 13 O s
Vector 186 Occ=0.000000D+00 E= 1.343867D+00
MO Center= 1.6D-02, 5.8D-02, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.279574 9 C s 184 13.833729 7 C s
275 -13.223812 10 N s 14 10.586213 1 O s
99 8.714026 4 C py 213 -7.714797 8 C s
215 -7.532509 8 C py 343 7.567303 13 O s
244 7.354911 9 C py 45 -6.852841 2 N py
Vector 187 Occ=0.000000D+00 E= 1.354263D+00
MO Center= 6.7D-02, -2.3D-01, 9.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.706688 2 N s 72 -11.769224 3 O s
368 -9.817001 14 O s 184 7.857594 7 C s
130 -7.584761 5 C s 188 7.070485 7 C s
99 6.948810 4 C py 190 6.565722 7 C py
242 -6.447811 9 C s 45 -6.165579 2 N py
Vector 188 Occ=0.000000D+00 E= 1.381058D+00
MO Center= -4.2D-01, -2.0D-01, -4.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.343702 3 O s 188 -7.846794 7 C s
215 7.436613 8 C py 130 7.291450 5 C s
126 6.932119 5 C s 159 -6.754955 6 C s
45 6.615757 2 N py 131 6.599301 5 C px
133 6.591852 5 C pz 43 -6.434368 2 N s
Vector 189 Occ=0.000000D+00 E= 1.387238D+00
MO Center= 2.3D-01, 8.2D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -1.049898 6 C dzz 169 1.043912 6 C dxx
261 -0.809564 9 C dzz 256 0.762432 9 C dxx
127 0.716777 5 C px 257 -0.719831 9 C dxy
216 0.689851 8 C pz 129 -0.649422 5 C pz
214 -0.631111 8 C px 144 -0.609890 5 C dyz
Vector 190 Occ=0.000000D+00 E= 1.398064D+00
MO Center= 2.7D-01, -6.0D-01, 3.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 17.333722 10 N s 343 -10.274158 13 O s
213 -9.938157 8 C s 242 8.849811 9 C s
339 7.730517 13 O s 219 7.302808 8 C py
184 -6.330723 7 C s 155 -5.964731 6 C s
368 5.279352 14 O s 126 5.039395 5 C s
Vector 191 Occ=0.000000D+00 E= 1.401531D+00
MO Center= 1.1D-01, 3.5D-01, 8.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.926630 6 C s 368 -7.680290 14 O s
43 6.559227 2 N s 68 5.623306 3 O s
187 5.134147 7 C pz 185 4.736235 7 C px
216 -4.504410 8 C pz 339 4.270455 13 O s
99 -4.236526 4 C py 214 -3.969135 8 C px
Vector 192 Occ=0.000000D+00 E= 1.416902D+00
MO Center= -4.6D-01, 2.7D-01, -5.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.059542 1 O s 45 -10.954672 2 N py
184 -10.185816 7 C s 72 -8.532451 3 O s
188 6.496799 7 C s 10 -5.368839 1 O s
97 5.107449 4 C s 248 -5.075265 9 C py
132 -4.915659 5 C py 159 4.554763 6 C s
Vector 193 Occ=0.000000D+00 E= 1.423011D+00
MO Center= 1.3D-01, 8.5D-01, 5.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.409320 6 C dxy 173 -1.383992 6 C dyz
156 -1.199703 6 C px 158 1.119952 6 C pz
185 0.993623 7 C px 187 -0.927334 7 C pz
141 -0.869188 5 C dxy 260 0.856103 9 C dyz
257 -0.802707 9 C dxy 127 0.727799 5 C px
Vector 194 Occ=0.000000D+00 E= 1.435382D+00
MO Center= -5.0D-02, -1.7D-01, -3.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.774781 2 N s 304 13.321208 11 O s
275 -9.607800 10 N s 242 -9.209163 9 C s
72 -8.951002 3 O s 68 8.105939 3 O s
300 -7.337132 11 O s 184 7.087771 7 C s
188 6.972521 7 C s 213 6.307091 8 C s
Vector 195 Occ=0.000000D+00 E= 1.443306D+00
MO Center= -7.2D-01, -3.7D-01, -7.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.705041 13 O s 43 12.417574 2 N s
130 -10.986529 5 C s 304 -9.430230 11 O s
190 8.678529 7 C py 159 7.655681 6 C s
188 7.433330 7 C s 276 6.782585 10 N px
133 -6.736777 5 C pz 131 -6.656762 5 C px
Vector 196 Occ=0.000000D+00 E= 1.448506D+00
MO Center= -1.3D-01, 3.4D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.417082 5 C s 242 -9.144595 9 C s
72 -8.478128 3 O s 14 6.868987 1 O s
45 -6.666795 2 N py 68 6.123990 3 O s
155 -5.888243 6 C s 304 5.035742 11 O s
10 -3.687056 1 O s 99 -3.540182 4 C py
Vector 197 Occ=0.000000D+00 E= 1.455255D+00
MO Center= 2.3D-01, 5.4D-04, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.090645 4 C dxy 199 1.085752 7 C dxy
202 -1.076035 7 C dyz 231 -1.052960 8 C dyz
115 -1.009457 4 C dyz 228 1.007129 8 C dxy
145 -0.643893 5 C dzz 227 0.632030 8 C dxx
140 0.624180 5 C dxx 232 -0.505477 8 C dzz
Vector 198 Occ=0.000000D+00 E= 1.460684D+00
MO Center= -6.3D-01, -1.1D-02, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.612184 6 C s 304 -10.471360 11 O s
14 10.100861 1 O s 213 -10.032020 8 C s
130 -9.955643 5 C s 188 9.729669 7 C s
45 -9.238163 2 N py 242 -8.616877 9 C s
275 8.066298 10 N s 190 7.833110 7 C py
Vector 199 Occ=0.000000D+00 E= 1.469715D+00
MO Center= -1.1D-01, 8.9D-01, -2.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.278522 8 C s 275 -10.590757 10 N s
99 7.649533 4 C py 368 -7.054645 14 O s
304 6.525805 11 O s 245 -4.656340 9 C pz
242 4.600380 9 C s 10 4.065705 1 O s
243 -4.013179 9 C px 244 4.010546 9 C py
Vector 200 Occ=0.000000D+00 E= 1.509015D+00
MO Center= -1.9D-02, -3.3D-01, 1.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.098929 8 C dxy 231 -0.941857 8 C dyz
141 -0.884152 5 C dxy 144 0.808018 5 C dyz
111 -0.683101 4 C dxx 116 0.637975 4 C dzz
286 0.570890 10 N dxy 115 0.539725 4 C dyz
232 0.539001 8 C dzz 272 0.519007 10 N px
Vector 201 Occ=0.000000D+00 E= 1.514736D+00
MO Center= 1.4D-01, -1.6D-01, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 19.306766 8 C s 97 -13.496718 4 C s
184 -12.877254 7 C s 126 10.429322 5 C s
343 9.067589 13 O s 304 -8.149229 11 O s
300 7.947825 11 O s 72 -7.287408 3 O s
155 -7.243438 6 C s 278 7.077526 10 N pz
Vector 202 Occ=0.000000D+00 E= 1.530587D+00
MO Center= 7.7D-02, 7.2D-01, 1.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.669734 4 C s 242 -14.602861 9 C s
99 -12.695991 4 C py 244 -8.299424 9 C py
130 5.727365 5 C s 41 5.526466 2 N py
126 5.233434 5 C s 10 -4.574073 1 O s
68 4.416068 3 O s 248 -4.329873 9 C py
Vector 203 Occ=0.000000D+00 E= 1.545408D+00
MO Center= -7.1D-02, 1.5D+00, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.317228 9 C s 126 -12.847113 5 C s
99 12.489447 4 C py 128 8.073244 5 C py
213 -6.742482 8 C s 97 6.618054 4 C s
244 5.943746 9 C py 14 -4.359686 1 O s
157 -4.207391 6 C py 215 -4.055262 8 C py
Vector 204 Occ=0.000000D+00 E= 1.554540D+00
MO Center= 1.2D-01, 1.0D+00, 3.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 23.106986 9 C s 97 -18.635343 4 C s
184 -14.989422 7 C s 213 -11.627416 8 C s
155 11.354657 6 C s 216 8.189033 8 C pz
214 7.907780 8 C px 43 5.993383 2 N s
244 5.409622 9 C py 100 -4.942482 4 C pz
Vector 205 Occ=0.000000D+00 E= 1.569542D+00
MO Center= 4.6D-01, 3.0D-01, 4.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -14.755182 8 C s 242 14.598380 9 C s
97 13.672874 4 C s 216 11.278850 8 C pz
214 10.603378 8 C px 126 -10.291476 5 C s
368 8.264523 14 O s 186 7.963986 7 C py
155 -7.556266 6 C s 300 6.625004 11 O s
Vector 206 Occ=0.000000D+00 E= 1.615845D+00
MO Center= 2.2D-01, 3.4D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.297708 4 C s 242 -23.697898 9 C s
213 20.627885 8 C s 244 -8.269311 9 C py
215 7.206011 8 C py 184 -7.055398 7 C s
155 5.150360 6 C s 99 -4.401352 4 C py
209 -4.242282 8 C s 43 -4.098360 2 N s
Vector 207 Occ=0.000000D+00 E= 1.618930D+00
MO Center= -6.9D-01, -8.4D-02, -7.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.373674 9 C dxy 260 -1.346578 9 C dyz
214 -0.983131 8 C px 245 -0.957732 9 C pz
111 -0.920563 4 C dxx 141 -0.861275 5 C dxy
116 0.850660 4 C dzz 158 0.831928 6 C pz
228 -0.809857 8 C dxy 100 0.736311 4 C pz
Vector 208 Occ=0.000000D+00 E= 1.619923D+00
MO Center= 4.9D-01, 3.0D-01, 4.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.328027 5 C s 186 13.029345 7 C py
215 11.041657 8 C py 155 -10.227131 6 C s
214 8.557693 8 C px 99 -8.456359 4 C py
216 8.088656 8 C pz 275 -7.420349 10 N s
245 6.877828 9 C pz 339 -6.882516 13 O s
Vector 209 Occ=0.000000D+00 E= 1.634767D+00
MO Center= -1.1D+00, 1.6D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.594702 4 C dyz 112 -0.586343 4 C dxy
28 0.574936 1 O dyz 83 -0.540372 3 O dxy
144 0.539816 5 C dyz 25 -0.534833 1 O dxy
141 -0.502283 5 C dxy 86 0.472239 3 O dyz
261 -0.460051 9 C dzz 256 0.443443 9 C dxx
Vector 210 Occ=0.000000D+00 E= 1.636442D+00
MO Center= 6.3D-01, 6.4D-01, 6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.793267 7 C s 155 -14.278344 6 C s
213 -10.849640 8 C s 97 -10.117477 4 C s
99 8.852126 4 C py 215 -8.327949 8 C py
186 -6.859707 7 C py 214 -6.776976 8 C px
244 6.717945 9 C py 245 -6.502187 9 C pz
Vector 211 Occ=0.000000D+00 E= 1.649833D+00
MO Center= -1.8D-01, 2.3D-02, -1.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.359313 4 C dxy 115 -1.260025 4 C dyz
140 0.830126 5 C dxx 145 -0.787917 5 C dzz
257 0.639273 9 C dxy 261 0.580491 9 C dzz
256 -0.511510 9 C dxx 260 -0.509377 9 C dyz
174 -0.479873 6 C dzz 315 -0.472365 11 O dxy
Vector 212 Occ=0.000000D+00 E= 1.658562D+00
MO Center= 2.2D-01, 1.5D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.003925 9 C s 155 21.559688 6 C s
126 -18.964955 5 C s 184 -19.013660 7 C s
97 16.851729 4 C s 213 16.071024 8 C s
157 -5.608061 6 C py 372 5.100315 14 O s
39 5.022893 2 N s 43 -4.924286 2 N s
Vector 213 Occ=0.000000D+00 E= 1.694744D+00
MO Center= -1.4D-01, 5.1D-01, -2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.966970 5 C s 155 -14.740293 6 C s
216 7.743793 8 C pz 214 7.307925 8 C px
245 6.700839 9 C pz 243 6.293749 9 C px
99 -5.603435 4 C py 213 -5.576274 8 C s
39 -5.546086 2 N s 273 -4.938592 10 N py
Vector 214 Occ=0.000000D+00 E= 1.702300D+00
MO Center= 4.2D-01, -2.8D-01, 4.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.688488 8 C s 99 5.392005 4 C py
245 -4.757819 9 C pz 215 -4.682416 8 C py
188 4.613274 7 C s 130 -4.542711 5 C s
184 4.555304 7 C s 214 -4.479799 8 C px
216 -4.314791 8 C pz 243 -4.179201 9 C px
Vector 215 Occ=0.000000D+00 E= 1.717945D+00
MO Center= -4.0D-01, 5.2D-01, -4.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.996099 10 N s 39 -6.815742 2 N s
155 4.490258 6 C s 390 4.275521 15 H s
128 -4.005844 5 C py 133 4.006368 5 C pz
100 -3.968556 4 C pz 98 -3.807619 4 C px
131 3.562238 5 C px 213 -3.468288 8 C s
Vector 216 Occ=0.000000D+00 E= 1.741118D+00
MO Center= 4.4D-01, -7.9D-01, 5.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.070104 7 C dxy 232 -1.049298 8 C dzz
112 -0.950652 4 C dxy 202 -0.940919 7 C dyz
144 0.880145 5 C dyz 227 0.864572 8 C dxx
272 -0.830502 10 N px 115 0.812366 4 C dyz
170 0.784893 6 C dxy 261 -0.778941 9 C dzz
Vector 217 Occ=0.000000D+00 E= 1.741816D+00
MO Center= -3.0D-01, -8.3D-02, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.313811 10 N s 184 6.855703 7 C s
215 -6.070621 8 C py 213 -4.277072 8 C s
187 -3.081048 7 C pz 248 2.950691 9 C py
185 -2.911588 7 C px 244 2.894144 9 C py
304 2.760458 11 O s 128 2.712866 5 C py
Vector 218 Occ=0.000000D+00 E= 1.770699D+00
MO Center= 7.1D-01, -1.7D-01, 7.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.297229 9 C s 273 -5.832044 10 N py
339 -5.211736 13 O s 216 4.028631 8 C pz
99 3.544873 4 C py 214 3.554345 8 C px
275 -3.484670 10 N s 128 3.161786 5 C py
213 -3.036207 8 C s 39 2.715738 2 N s
Vector 219 Occ=0.000000D+00 E= 1.799578D+00
MO Center= 2.5D-01, 2.5D-01, 2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.826073 9 C s 213 -5.265982 8 C s
271 4.052639 10 N s 39 3.968200 2 N s
188 -3.937419 7 C s 130 3.890419 5 C s
215 3.745144 8 C py 300 3.410663 11 O s
214 3.294853 8 C px 216 3.146579 8 C pz
Vector 220 Occ=0.000000D+00 E= 1.818179D+00
MO Center= -1.4D+00, 4.6D-01, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.163901 4 C dzz 111 1.154208 4 C dxx
260 0.939141 9 C dyz 40 0.932580 2 N px
257 -0.915192 9 C dxy 42 -0.872269 2 N pz
141 0.715394 5 C dxy 53 0.624377 2 N dxx
58 -0.620814 2 N dzz 144 -0.594020 5 C dyz
Vector 221 Occ=0.000000D+00 E= 1.853165D+00
MO Center= -7.6D-02, 6.1D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.218846 2 N s 389 -4.223069 15 H s
97 -4.165892 4 C s 186 -3.967033 7 C py
213 -3.833280 8 C s 271 3.360339 10 N s
42 3.054802 2 N pz 98 2.993244 4 C px
99 2.949355 4 C py 128 2.935794 5 C py
Vector 222 Occ=0.000000D+00 E= 1.865178D+00
MO Center= 9.2D-01, -3.4D-01, 1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.488461 7 C dxy 202 -1.426792 7 C dyz
228 1.378859 8 C dxy 231 -1.377270 8 C dyz
112 -1.172156 4 C dxy 115 1.138268 4 C dyz
257 -0.890722 9 C dxy 144 0.760534 5 C dyz
315 -0.731298 11 O dxy 174 0.725868 6 C dzz
Vector 223 Occ=0.000000D+00 E= 1.881155D+00
MO Center= -2.5D-01, -1.6D-01, -2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.031183 10 N s 184 -6.133713 7 C s
215 4.999655 8 C py 273 4.706969 10 N py
130 -4.478521 5 C s 188 3.925872 7 C s
216 -3.943905 8 C pz 186 -3.298616 7 C py
99 3.254097 4 C py 214 -3.260731 8 C px
Vector 224 Occ=0.000000D+00 E= 1.913838D+00
MO Center= -3.8D-01, 4.4D-01, -4.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.180110 2 N s 271 -7.201457 10 N s
216 6.530002 8 C pz 100 6.202999 4 C pz
186 5.848644 7 C py 214 5.704655 8 C px
98 5.461063 4 C px 273 -5.322825 10 N py
126 -4.996770 5 C s 215 -4.873437 8 C py
Vector 225 Occ=0.000000D+00 E= 1.965069D+00
MO Center= 3.9D-01, -3.2D-01, 4.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 8.116166 7 C py 215 7.861537 8 C py
99 -5.632876 4 C py 214 5.292291 8 C px
97 -5.126869 4 C s 216 4.873346 8 C pz
128 -4.322738 5 C py 242 4.174631 9 C s
274 -3.745814 10 N pz 272 -3.633971 10 N px
Vector 226 Occ=0.000000D+00 E= 2.000097D+00
MO Center= -1.3D+00, 4.1D-01, -1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.995185 10 N s 99 6.149398 4 C py
39 5.646786 2 N s 41 -5.545518 2 N py
68 -4.331795 3 O s 126 -4.249200 5 C s
273 4.042760 10 N py 242 3.691925 9 C s
213 -3.533444 8 C s 216 -2.976363 8 C pz
Vector 227 Occ=0.000000D+00 E= 2.019208D+00
MO Center= -1.2D+00, -9.4D-02, -1.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.785982 2 N s 242 -13.820040 9 C s
99 -6.020340 4 C py 271 5.798752 10 N s
216 -5.664045 8 C pz 214 -5.441370 8 C px
41 5.039704 2 N py 43 -4.530799 2 N s
10 -4.268490 1 O s 155 4.075031 6 C s
Vector 228 Occ=0.000000D+00 E= 2.037499D+00
MO Center= 4.2D-02, -1.3D-01, 5.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 19.765196 9 C s 213 -9.214001 8 C s
97 -7.448160 4 C s 99 7.187930 4 C py
271 6.573077 10 N s 216 6.039191 8 C pz
214 5.706702 8 C px 244 5.379088 9 C py
41 -4.052879 2 N py 100 -3.197414 4 C pz
Vector 229 Occ=0.000000D+00 E= 2.052008D+00
MO Center= -2.0D-02, -1.6D-01, -5.7D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -13.122917 10 N s 39 12.959362 2 N s
215 -7.146860 8 C py 98 5.020590 4 C px
273 -4.979601 10 N py 100 4.938966 4 C pz
99 4.179719 4 C py 130 -3.920826 5 C s
126 -3.637067 5 C s 209 3.498311 8 C s
Vector 230 Occ=0.000000D+00 E= 2.087348D+00
MO Center= 1.4D+00, -2.7D-01, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -0.917136 7 C dzz 198 0.875605 7 C dxx
382 0.838341 14 O dxx 387 -0.818689 14 O dzz
369 -0.740977 14 O px 272 0.694360 10 N px
371 0.694478 14 O pz 274 -0.669014 10 N pz
218 0.634506 8 C px 220 -0.609924 8 C pz
Vector 231 Occ=0.000000D+00 E= 2.098695D+00
MO Center= 1.2D-01, -2.0D-01, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.936418 10 N s 39 -11.194744 2 N s
242 -9.469315 9 C s 215 6.826955 8 C py
216 -5.678954 8 C pz 97 5.562089 4 C s
273 5.195310 10 N py 99 -4.927521 4 C py
244 -4.888184 9 C py 214 -4.727601 8 C px
Vector 232 Occ=0.000000D+00 E= 2.122988D+00
MO Center= -4.6D-01, -1.5D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.736833 10 N s 213 4.408263 8 C s
215 4.366060 8 C py 242 -3.875316 9 C s
322 3.226741 12 H s 259 3.053860 9 C dyy
230 -2.655033 8 C dyy 372 -2.631555 14 O s
99 -2.402407 4 C py 216 -2.266784 8 C pz
Vector 233 Occ=0.000000D+00 E= 2.160281D+00
MO Center= 1.6D+00, -4.3D-01, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.179902 14 O dxy 386 -1.057415 14 O dyz
327 0.703664 12 H px 329 -0.665581 12 H pz
354 -0.647111 13 O dxy 357 0.646023 13 O dyz
286 -0.581567 10 N dxy 289 0.583269 10 N dyz
315 -0.552173 11 O dxy 318 0.552041 11 O dyz
Vector 234 Occ=0.000000D+00 E= 2.189005D+00
MO Center= -6.8D-01, 1.0D+00, -8.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.774307 9 C s 99 4.555000 4 C py
39 -4.425525 2 N s 155 -3.561514 6 C s
130 -2.947005 5 C s 142 -2.886214 5 C dxz
244 2.767075 9 C py 97 -2.674599 4 C s
271 -2.602344 10 N s 114 2.517444 4 C dyy
Vector 235 Occ=0.000000D+00 E= 2.198579D+00
MO Center= 8.8D-01, -3.9D-01, 9.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.074791 10 N s 184 -5.040700 7 C s
201 4.794472 7 C dyy 242 3.779156 9 C s
215 3.711328 8 C py 209 -3.648698 8 C s
130 3.420736 5 C s 144 2.837919 5 C dyz
190 -2.827639 7 C py 141 2.800904 5 C dxy
Vector 236 Occ=0.000000D+00 E= 2.207700D+00
MO Center= -1.9D+00, 6.0D-01, -2.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.092804 1 O dxy 83 -1.058248 3 O dxy
28 -1.010992 1 O dyz 86 1.009317 3 O dyz
58 0.949932 2 N dzz 53 -0.941204 2 N dxx
102 0.728167 4 C px 104 -0.686415 4 C pz
44 -0.674216 2 N px 40 0.652980 2 N px
Vector 237 Occ=0.000000D+00 E= 2.226558D+00
MO Center= 1.2D+00, -9.5D-01, 1.4D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.266337 8 C dxy 231 -1.130969 8 C dyz
286 0.953339 10 N dxy 198 0.925271 7 C dxx
203 -0.911204 7 C dzz 290 0.784196 10 N dzz
289 -0.760759 10 N dyz 285 -0.712869 10 N dxx
314 -0.699123 11 O dxx 319 0.658977 11 O dzz
Vector 238 Occ=0.000000D+00 E= 2.283716D+00
MO Center= 6.8D-02, -1.6D-01, 8.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.965878 16 H s 259 -7.139477 9 C dyy
257 -5.441386 9 C dxy 113 5.239569 4 C dxz
238 -4.791948 9 C s 271 4.810869 10 N s
260 -4.631511 9 C dyz 43 4.043312 2 N s
97 -3.692910 4 C s 116 3.711027 4 C dzz
Vector 239 Occ=0.000000D+00 E= 2.340339D+00
MO Center= 3.1D-01, 5.5D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.681215 15 H s 113 4.366671 4 C dxz
271 -4.191236 10 N s 43 3.925285 2 N s
97 -3.732852 4 C s 143 -3.593744 5 C dyy
184 -3.598136 7 C s 144 3.413060 5 C dyz
372 3.382868 14 O s 39 -3.312615 2 N s
Vector 240 Occ=0.000000D+00 E= 2.341608D+00
MO Center= 6.8D-02, -1.0D+00, 1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -1.077268 10 N dyz 54 1.044503 2 N dxy
286 1.031429 10 N dxy 57 -0.989682 2 N dyz
354 0.980629 13 O dxy 357 -0.962255 13 O dyz
285 0.671621 10 N dxx 290 -0.614760 10 N dzz
232 0.568997 8 C dzz 86 -0.555577 3 O dyz
Vector 241 Occ=0.000000D+00 E= 2.385779D+00
MO Center= -8.8D-01, 2.3D-02, -9.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.609228 2 N dxy 57 -1.493466 2 N dyz
112 -1.046623 4 C dxy 115 0.998353 4 C dyz
25 0.788621 1 O dxy 199 0.733101 7 C dxy
202 -0.725377 7 C dyz 86 -0.719875 3 O dyz
83 0.677385 3 O dxy 28 -0.659520 1 O dyz
Vector 242 Occ=0.000000D+00 E= 2.386270D+00
MO Center= -1.2D-01, -8.3D-02, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.462576 10 N s 39 -4.676114 2 N s
300 -4.652533 11 O s 322 3.767977 12 H s
242 -3.743953 9 C s 372 -3.024294 14 O s
273 2.956263 10 N py 99 -2.864636 4 C py
399 -2.860622 16 H s 231 2.662387 8 C dyz
Vector 243 Occ=0.000000D+00 E= 2.490408D+00
MO Center= 7.4D-01, 8.3D-02, 7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.834736 14 O s 271 -6.848019 10 N s
39 -6.457133 2 N s 184 -6.050716 7 C s
186 4.938136 7 C py 242 4.901777 9 C s
216 4.555748 8 C pz 214 4.509063 8 C px
322 -4.219032 12 H s 370 -3.238951 14 O py
Vector 244 Occ=0.000000D+00 E= 2.538099D+00
MO Center= 9.1D-01, -5.9D-01, 1.0D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.174369 11 O s 271 -4.591632 10 N s
230 4.126521 8 C dyy 130 3.416080 5 C s
273 -3.272207 10 N py 188 -3.244594 7 C s
328 3.186490 12 H py 399 3.067576 16 H s
231 -3.026911 8 C dyz 215 -2.912501 8 C py
Vector 245 Occ=0.000000D+00 E= 2.568754D+00
MO Center= 1.3D+00, -1.1D+00, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.728951 11 O s 275 5.110482 10 N s
215 4.178910 8 C py 274 -3.831851 10 N pz
272 -3.448292 10 N px 303 -3.183442 11 O pz
186 3.069937 7 C py 301 -3.028875 11 O px
304 -2.841827 11 O s 372 -2.679833 14 O s
Vector 246 Occ=0.000000D+00 E= 2.621512D+00
MO Center= 8.9D-01, 4.9D-02, 9.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 11.683354 14 O s 187 -4.138178 7 C pz
185 -3.716644 7 C px 97 3.461078 4 C s
275 3.178937 10 N s 180 -2.982848 7 C s
216 2.991929 8 C pz 214 2.884922 8 C px
371 -2.867638 14 O pz 201 -2.810857 7 C dyy
Vector 247 Occ=0.000000D+00 E= 2.630209D+00
MO Center= -1.7D+00, 6.0D-01, -1.9D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.218440 2 N s 10 -7.009014 1 O s
68 -5.864419 3 O s 43 -5.084499 2 N s
12 3.477984 1 O py 368 3.394722 14 O s
70 -2.977772 3 O py 300 2.359588 11 O s
42 -2.185604 2 N pz 242 2.094082 9 C s
Vector 248 Occ=0.000000D+00 E= 2.658332D+00
MO Center= -4.5D-01, -9.3D-01, -3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.671095 3 O s 339 -6.630414 13 O s
41 5.836078 2 N py 99 -4.926561 4 C py
10 -4.275813 1 O s 271 3.850386 10 N s
273 -3.743032 10 N py 39 -3.367715 2 N s
272 -3.345847 10 N px 368 -3.219104 14 O s
Vector 249 Occ=0.000000D+00 E= 2.664573D+00
MO Center= 3.4D-01, -1.5D+00, 5.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 6.457649 13 O s 275 4.869529 10 N s
242 -4.091455 9 C s 273 3.950691 10 N py
368 -3.702030 14 O s 130 -3.403520 5 C s
216 -3.307956 8 C pz 322 3.165021 12 H s
188 3.089273 7 C s 214 -2.995810 8 C px
Vector 250 Occ=0.000000D+00 E= 2.691140D+00
MO Center= -6.9D-01, -9.9D-02, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.718347 9 C s 41 -6.708408 2 N py
68 -6.119900 3 O s 10 5.619120 1 O s
99 5.608550 4 C py 339 -4.640711 13 O s
368 -4.628856 14 O s 244 3.664340 9 C py
14 3.045870 1 O s 272 -3.053387 10 N px
Vector 251 Occ=0.000000D+00 E= 2.735480D+00
MO Center= 1.5D-01, 6.0D-01, 9.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.476433 9 C px 210 0.471623 8 C px
181 0.464948 7 C px 94 0.442985 4 C px
183 -0.441689 7 C pz 212 -0.426378 8 C pz
241 -0.418721 9 C pz 96 -0.410441 4 C pz
235 -0.408942 9 C px 177 -0.395414 7 C px
Vector 252 Occ=0.000000D+00 E= 2.749956D+00
MO Center= -1.2D-01, 4.1D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.214935 10 N s 188 4.089120 7 C s
399 4.070250 16 H s 115 -3.977621 4 C dyz
130 -3.978487 5 C s 112 -3.790160 4 C dxy
41 -3.628060 2 N py 271 3.582163 10 N s
322 3.516644 12 H s 186 -3.352543 7 C py
Vector 253 Occ=0.000000D+00 E= 2.769136D+00
MO Center= 1.4D+00, -5.4D-02, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 4.280668 12 H s 215 -3.787582 8 C py
339 3.301390 13 O s 300 -3.262837 11 O s
372 3.254979 14 O s 186 -3.135470 7 C py
213 -2.905557 8 C s 184 2.747447 7 C s
214 -2.727089 8 C px 216 -2.536267 8 C pz
Vector 254 Occ=0.000000D+00 E= 2.836307D+00
MO Center= -1.7D+00, 3.7D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.291219 2 N s 39 5.286735 2 N s
213 4.228598 8 C s 126 -4.164097 5 C s
271 -4.116823 10 N s 114 -3.701336 4 C dyy
14 -3.650369 1 O s 155 3.425901 6 C s
72 -3.163733 3 O s 275 -2.931003 10 N s
Vector 255 Occ=0.000000D+00 E= 2.889281D+00
MO Center= 3.3D-01, -1.5D-01, 3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.774706 9 C s 322 3.705593 12 H s
271 3.614550 10 N s 275 3.560720 10 N s
130 -3.522644 5 C s 229 -3.504998 8 C dxz
273 3.411909 10 N py 188 3.384126 7 C s
242 -3.382046 9 C s 399 -3.274417 16 H s
Vector 256 Occ=0.000000D+00 E= 2.931866D+00
MO Center= 1.4D+00, -1.1D+00, 1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.681870 14 O s 271 -5.326797 10 N s
186 4.012830 7 C py 242 3.974110 9 C s
328 -3.749424 12 H py 155 -3.165440 6 C s
130 -3.084589 5 C s 188 3.090692 7 C s
304 3.044395 11 O s 97 -2.987901 4 C s
Vector 257 Occ=0.000000D+00 E= 2.948170D+00
MO Center= -7.0D-04, 1.1D+00, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.915703 5 C px 125 -0.860257 5 C pz
119 -0.673545 5 C px 121 0.633632 5 C pz
210 -0.561016 8 C px 212 0.527783 8 C pz
181 -0.505885 7 C px 112 -0.496503 4 C dxy
115 0.487055 4 C dyz 183 0.476543 7 C pz
Vector 258 Occ=0.000000D+00 E= 2.953296D+00
MO Center= -3.6D-01, 5.6D-01, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.904211 4 C px 96 -0.849829 4 C pz
90 -0.647236 4 C px 210 -0.640937 8 C px
92 0.607772 4 C pz 212 0.603434 8 C pz
123 -0.521517 5 C px 125 0.491886 5 C pz
206 0.450598 8 C px 208 -0.424177 8 C pz
Vector 259 Occ=0.000000D+00 E= 2.988305D+00
MO Center= 2.1D-01, 1.6D-01, 2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.947214 9 C px 241 -0.890616 9 C pz
181 -0.798508 7 C px 183 0.753153 7 C pz
235 -0.660761 9 C px 237 0.621047 9 C pz
177 0.549652 7 C px 179 -0.517803 7 C pz
227 0.403494 8 C dxx 232 -0.390087 8 C dzz
Vector 260 Occ=0.000000D+00 E= 3.004065D+00
MO Center= 6.1D-01, 6.8D-01, 5.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -0.779375 8 C px 152 0.773500 6 C px
212 0.731148 8 C pz 154 -0.727215 6 C pz
199 -0.609137 7 C dxy 181 0.582166 7 C px
148 -0.557277 6 C px 183 -0.551106 7 C pz
206 0.544409 8 C px 202 0.541554 7 C dyz
Vector 261 Occ=0.000000D+00 E= 3.030324D+00
MO Center= 1.5D+00, -7.5D-02, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 6.358752 12 H s 321 -4.439039 12 H s
275 -4.180256 10 N s 184 -3.227779 7 C s
300 2.642644 11 O s 220 2.618755 8 C pz
278 -2.601115 10 N pz 276 -2.364150 10 N px
218 2.279344 8 C px 271 -2.273304 10 N s
Vector 262 Occ=0.000000D+00 E= 3.128518D+00
MO Center= -3.1D-01, 1.1D+00, -4.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.273589 5 C s 389 4.972635 15 H s
128 -3.716267 5 C py 399 -3.594619 16 H s
213 3.523718 8 C s 122 -3.428434 5 C s
343 3.415787 13 O s 242 -3.342311 9 C s
215 3.307805 8 C py 244 -3.286364 9 C py
Vector 263 Occ=0.000000D+00 E= 3.152498D+00
MO Center= 4.3D-01, 4.9D-01, 4.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.300617 9 C s 213 -4.165822 8 C s
72 -4.095286 3 O s 45 -3.694594 2 N py
275 -3.148479 10 N s 14 2.278263 1 O s
215 -2.287599 8 C py 244 2.256263 9 C py
399 2.184188 16 H s 343 2.086602 13 O s
Vector 264 Occ=0.000000D+00 E= 3.187888D+00
MO Center= 1.4D-01, 7.5D-01, 7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.662054 6 C px 154 -0.623601 6 C pz
257 -0.600063 9 C dxy 260 0.591769 9 C dyz
181 -0.582294 7 C px 183 0.548435 7 C pz
123 -0.545005 5 C px 239 -0.542315 9 C px
218 0.531183 8 C px 102 0.526712 4 C px
Vector 265 Occ=0.000000D+00 E= 3.226983D+00
MO Center= 1.2D-02, 7.2D-01, -5.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.606671 4 C dxy 109 -0.554404 4 C dyz
112 -0.490433 4 C dxy 251 -0.461275 9 C dxy
115 0.446814 4 C dyz 193 0.427735 7 C dxy
196 -0.410647 7 C dyz 134 -0.393158 5 C dxx
139 0.377791 5 C dzz 255 -0.375562 9 C dzz
Vector 266 Occ=0.000000D+00 E= 3.260024D+00
MO Center= -3.1D-01, 2.3D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.105194 9 C s 97 -6.332381 4 C s
213 -5.923385 8 C s 126 5.636792 5 C s
43 5.073019 2 N s 184 3.811252 7 C s
244 3.810849 9 C py 72 -3.537924 3 O s
275 3.441080 10 N s 300 2.939752 11 O s
Vector 267 Occ=0.000000D+00 E= 3.272933D+00
MO Center= 2.6D-01, 7.1D-01, 2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.446686 6 C px 135 0.440104 5 C dxy
154 -0.419237 6 C pz 164 0.403161 6 C dxy
167 -0.394918 6 C dyz 138 -0.379177 5 C dyz
197 -0.363001 7 C dzz 254 0.359573 9 C dyz
192 0.335741 7 C dxx 251 -0.327440 9 C dxy
Vector 268 Occ=0.000000D+00 E= 3.307971D+00
MO Center= 8.6D-01, -6.7D-01, 9.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.671281 10 N s 304 -8.500585 11 O s
300 6.879923 11 O s 213 6.526805 8 C s
368 -5.500191 14 O s 242 -5.249129 9 C s
184 -4.934742 7 C s 215 4.399712 8 C py
159 -3.946735 6 C s 244 -3.836063 9 C py
Vector 269 Occ=0.000000D+00 E= 3.360297D+00
MO Center= -2.5D-02, -1.2D+00, 9.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.885854 13 O s 43 9.889239 2 N s
339 -8.690502 13 O s 72 -6.472498 3 O s
68 6.418031 3 O s 304 -6.285324 11 O s
242 -6.199132 9 C s 130 -5.786523 5 C s
190 5.076680 7 C py 277 4.970708 10 N py
Vector 270 Occ=0.000000D+00 E= 3.375065D+00
MO Center= -1.5D-01, -7.5D-01, -8.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.267881 11 O s 300 -7.887016 11 O s
72 -7.728420 3 O s 242 -7.730322 9 C s
68 7.036716 3 O s 343 -6.472316 13 O s
43 5.846606 2 N s 97 4.843923 4 C s
213 4.816315 8 C s 339 4.807252 13 O s
Vector 271 Occ=0.000000D+00 E= 3.386168D+00
MO Center= -1.4D+00, 1.0D+00, -1.6D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.859669 1 O s 10 -11.358292 1 O s
45 -9.639213 2 N py 72 -8.628495 3 O s
304 -6.288440 11 O s 43 -5.795579 2 N s
68 5.813756 3 O s 300 4.908202 11 O s
126 4.074660 5 C s 343 3.704808 13 O s
Vector 272 Occ=0.000000D+00 E= 3.418079D+00
MO Center= -6.8D-02, -1.2D-01, -6.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.352674 13 O s 275 -8.397713 10 N s
242 8.333662 9 C s 339 -7.800908 13 O s
130 -6.092355 5 C s 159 5.573768 6 C s
219 -4.389193 8 C py 14 -4.047867 1 O s
190 4.011812 7 C py 72 3.969459 3 O s
Vector 273 Occ=0.000000D+00 E= 3.425839D+00
MO Center= 2.7D-01, 2.7D-01, 2.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.807940 14 O s 72 -5.631670 3 O s
130 -5.151482 5 C s 304 -5.131713 11 O s
300 5.083520 11 O s 43 5.026145 2 N s
188 4.572345 7 C s 242 4.292141 9 C s
275 4.220472 10 N s 68 3.790639 3 O s
Vector 274 Occ=0.000000D+00 E= 3.434099D+00
MO Center= -1.0D-01, 7.2D-01, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.760350 9 C dxy 254 -0.732053 9 C dyz
112 0.680534 4 C dxy 115 -0.630373 4 C dyz
145 -0.530941 5 C dzz 135 0.513307 5 C dxy
260 0.494300 9 C dyz 140 0.473273 5 C dxx
257 -0.471535 9 C dxy 138 -0.408727 5 C dyz
Vector 275 Occ=0.000000D+00 E= 3.458341D+00
MO Center= -4.7D-01, 4.7D-01, -5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.393537 4 C s 43 -7.317331 2 N s
72 4.047330 3 O s 130 3.916703 5 C s
188 -3.701558 7 C s 68 -3.382299 3 O s
213 3.051019 8 C s 93 -3.027236 4 C s
389 -2.911223 15 H s 104 -2.820942 4 C pz
Vector 276 Occ=0.000000D+00 E= 3.462781D+00
MO Center= -6.0D-02, 9.3D-01, -1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.246722 2 N s 130 -3.202540 5 C s
242 -3.185847 9 C s 133 -2.908768 5 C pz
188 2.820531 7 C s 97 2.723769 4 C s
131 -2.725002 5 C px 99 -2.424309 4 C py
14 -2.367388 1 O s 129 -2.373433 5 C pz
Vector 277 Occ=0.000000D+00 E= 3.481659D+00
MO Center= 3.4D-01, 8.9D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.782004 7 C dxy 196 -0.753344 7 C dyz
199 -0.619779 7 C dxy 202 0.585097 7 C dyz
138 -0.504737 5 C dyz 135 0.476645 5 C dxy
225 0.477458 8 C dyz 222 -0.464280 8 C dxy
167 0.454397 6 C dyz 243 0.446652 9 C px
Vector 278 Occ=0.000000D+00 E= 3.504285D+00
MO Center= 3.6D-01, 6.1D-01, 3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 -0.554457 7 C dzz 192 0.523490 7 C dxx
203 0.501526 7 C dzz 250 0.497965 9 C dxx
255 -0.494838 9 C dzz 198 -0.465760 7 C dxx
164 0.459026 6 C dxy 199 0.433280 7 C dxy
167 -0.377322 6 C dyz 216 -0.375221 8 C pz
Vector 279 Occ=0.000000D+00 E= 3.516325D+00
MO Center= 5.1D-01, 1.1D+00, 4.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.750006 14 O s 43 4.503204 2 N s
126 -2.829251 5 C s 130 -2.722589 5 C s
188 2.607902 7 C s 300 2.575463 11 O s
187 -2.485463 7 C pz 133 -2.444841 5 C pz
304 -2.448643 11 O s 14 -2.423769 1 O s
Vector 280 Occ=0.000000D+00 E= 3.532680D+00
MO Center= 2.4D-01, 8.4D-01, 1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.703710 5 C dxy 138 -0.666518 5 C dyz
141 -0.513742 5 C dxy 144 0.499190 5 C dyz
192 -0.486996 7 C dxx 197 0.455209 7 C dzz
222 0.456295 8 C dxy 228 -0.423268 8 C dxy
98 -0.401410 4 C px 202 -0.402306 7 C dyz
Vector 281 Occ=0.000000D+00 E= 3.558590D+00
MO Center= 3.2D-01, 4.8D-01, 2.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.676811 9 C s 155 -9.345723 6 C s
275 -5.091866 10 N s 99 4.535447 4 C py
368 3.622301 14 O s 129 3.571526 5 C pz
127 3.412504 5 C px 339 -3.393836 13 O s
151 3.227987 6 C s 159 3.032013 6 C s
Vector 282 Occ=0.000000D+00 E= 3.570169D+00
MO Center= 2.4D-01, 4.2D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.668101 9 C s 97 -7.115697 4 C s
155 -6.695238 6 C s 126 5.888788 5 C s
213 -4.805118 8 C s 100 -4.609036 4 C pz
98 -4.200780 4 C px 39 -3.971033 2 N s
244 3.707986 9 C py 238 -2.950901 9 C s
Vector 283 Occ=0.000000D+00 E= 3.590723D+00
MO Center= 1.7D-01, 4.2D-01, 1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.416153 9 C s 213 -3.844797 8 C s
97 -3.348668 4 C s 186 -3.241140 7 C py
155 3.094943 6 C s 339 -3.005520 13 O s
343 2.461159 13 O s 275 -2.413797 10 N s
368 2.329071 14 O s 215 -2.237994 8 C py
Vector 284 Occ=0.000000D+00 E= 3.621740D+00
MO Center= 1.8D-02, 7.0D-01, -4.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.848987 9 C s 275 -5.650152 10 N s
271 -4.607962 10 N s 126 -4.087082 5 C s
97 -3.729049 4 C s 304 3.576448 11 O s
216 3.318281 8 C pz 215 -3.262855 8 C py
43 3.009755 2 N s 130 2.993534 5 C s
Vector 285 Occ=0.000000D+00 E= 3.642956D+00
MO Center= 1.6D-01, 2.4D-01, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.700332 4 C dxy 227 -0.698710 8 C dxx
112 -0.674941 4 C dxy 109 -0.654536 4 C dyz
232 0.648439 8 C dzz 115 0.628109 4 C dyz
231 0.623263 8 C dyz 221 0.613997 8 C dxx
199 -0.608921 7 C dxy 202 0.601559 7 C dyz
Vector 286 Occ=0.000000D+00 E= 3.671061D+00
MO Center= -2.0D-01, 8.4D-01, -2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.468372 5 C s 99 6.245087 4 C py
213 5.549105 8 C s 245 -3.959325 9 C pz
243 -3.769289 9 C px 41 -3.357073 2 N py
39 3.258226 2 N s 98 2.447520 4 C px
155 -2.393821 6 C s 389 2.361035 15 H s
Vector 287 Occ=0.000000D+00 E= 3.684674D+00
MO Center= 4.2D-01, 5.5D-01, 3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.855599 8 C dxy 231 -0.744816 8 C dyz
164 -0.739105 6 C dxy 167 0.671991 6 C dyz
202 -0.645236 7 C dyz 199 0.618167 7 C dxy
222 -0.593898 8 C dxy 193 -0.581393 7 C dxy
196 0.573786 7 C dyz 256 -0.539987 9 C dxx
Vector 288 Occ=0.000000D+00 E= 3.687159D+00
MO Center= -3.9D-02, 3.1D-01, -7.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.511473 5 C s 99 -5.917599 4 C py
184 -5.887448 7 C s 186 5.079272 7 C py
214 4.916993 8 C px 216 4.806900 8 C pz
215 4.197768 8 C py 155 -3.969159 6 C s
245 3.519575 9 C pz 242 3.302912 9 C s
Vector 289 Occ=0.000000D+00 E= 3.700234D+00
MO Center= 2.1D-01, 5.3D-01, 1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.118071 8 C dxy 231 -0.993183 8 C dyz
222 -0.837821 8 C dxy 225 0.749162 8 C dyz
203 -0.630909 7 C dzz 198 0.613554 7 C dxx
111 -0.580276 4 C dxx 116 0.534529 4 C dzz
115 0.508680 4 C dyz 105 0.502991 4 C dxx
Vector 290 Occ=0.000000D+00 E= 3.724641D+00
MO Center= 7.1D-01, 4.4D-01, 7.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.365421 7 C s 97 -5.736890 4 C s
275 -4.803433 10 N s 213 3.433988 8 C s
214 -3.260621 8 C px 216 -3.182232 8 C pz
215 -2.973044 8 C py 300 -2.934805 11 O s
43 2.835366 2 N s 244 2.721975 9 C py
Vector 291 Occ=0.000000D+00 E= 3.729361D+00
MO Center= -1.3D-01, 7.4D-01, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.912513 9 C dxy 260 -0.798685 9 C dyz
251 -0.677241 9 C dxy 254 0.594688 9 C dyz
116 0.571388 4 C dzz 111 -0.528845 4 C dxx
112 0.520776 4 C dxy 98 -0.507774 4 C px
163 0.497263 6 C dxx 168 -0.482008 6 C dzz
Vector 292 Occ=0.000000D+00 E= 3.757393D+00
MO Center= -7.5D-02, 9.0D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.839428 6 C dxy 173 -0.838637 6 C dyz
111 -0.735054 4 C dxx 116 0.724129 4 C dzz
141 -0.719872 5 C dxy 156 -0.652517 6 C px
167 0.642475 6 C dyz 164 -0.635914 6 C dxy
158 0.615077 6 C pz 127 0.608806 5 C px
Vector 293 Occ=0.000000D+00 E= 3.803241D+00
MO Center= 2.4D-01, 6.5D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.402490 4 C s 126 -13.823376 5 C s
155 13.033887 6 C s 242 -11.076025 9 C s
184 -8.799532 7 C s 213 7.652781 8 C s
244 -7.537341 9 C py 128 5.316547 5 C py
100 5.181269 4 C pz 215 5.123392 8 C py
Vector 294 Occ=0.000000D+00 E= 3.806874D+00
MO Center= 1.7D-01, 4.6D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.108542 7 C s 213 -9.995133 8 C s
155 -6.463809 6 C s 215 -5.951549 8 C py
126 4.145315 5 C s 43 -3.854739 2 N s
242 3.518966 9 C s 114 3.306214 4 C dyy
14 3.283971 1 O s 244 3.262388 9 C py
Vector 295 Occ=0.000000D+00 E= 3.852580D+00
MO Center= 5.7D-01, 1.3D+00, 4.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.841780 6 C s 184 -10.263763 7 C s
213 8.483661 8 C s 126 -7.034165 5 C s
242 -6.659897 9 C s 97 5.444187 4 C s
215 4.962311 8 C py 187 4.759156 7 C pz
185 4.483132 7 C px 157 -4.418842 6 C py
Vector 296 Occ=0.000000D+00 E= 3.865571D+00
MO Center= 1.9D-01, 8.4D-01, 1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.125156 4 C dxy 115 -1.064661 4 C dyz
199 -0.937792 7 C dxy 202 0.867702 7 C dyz
140 0.733214 5 C dxx 145 -0.689073 5 C dzz
174 -0.686459 6 C dzz 169 0.642227 6 C dxx
106 -0.628996 4 C dxy 261 0.630134 9 C dzz
Vector 297 Occ=0.000000D+00 E= 3.881278D+00
MO Center= 4.3D-01, 7.5D-01, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.480972 7 C s 155 -3.694048 6 C s
368 3.203098 14 O s 126 2.786858 5 C s
275 -2.700171 10 N s 389 -2.586374 15 H s
180 -2.524009 7 C s 97 -2.458218 4 C s
142 2.465572 5 C dxz 304 2.277982 11 O s
Vector 298 Occ=0.000000D+00 E= 3.906956D+00
MO Center= -7.1D-03, 7.7D-01, -8.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.027223 9 C s 213 -5.335891 8 C s
99 4.507920 4 C py 399 -3.280728 16 H s
155 -3.095769 6 C s 259 2.894288 9 C dyy
144 -2.682717 5 C dyz 141 -2.562626 5 C dxy
238 2.553536 9 C s 275 2.487421 10 N s
Vector 299 Occ=0.000000D+00 E= 3.908341D+00
MO Center= -3.6D-01, -5.4D-01, -3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 -0.847677 10 N px 36 0.835442 2 N px
270 0.793904 10 N pz 38 -0.780361 2 N pz
218 0.751965 8 C px 220 -0.710929 8 C pz
102 -0.694782 4 C px 276 -0.692190 10 N px
104 0.652221 4 C pz 264 0.639218 10 N px
Vector 300 Occ=0.000000D+00 E= 3.924684D+00
MO Center= -3.5D-01, -1.3D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.819546 2 N px 38 -0.769974 2 N pz
268 0.758713 10 N px 257 -0.724476 9 C dxy
260 0.726237 9 C dyz 270 -0.714091 10 N pz
32 -0.602667 2 N px 98 0.569455 4 C px
34 0.566510 2 N pz 264 -0.558000 10 N px
Vector 301 Occ=0.000000D+00 E= 3.983640D+00
MO Center= 1.9D+00, -3.0D-01, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 0.874862 12 H px 326 -0.823553 12 H pz
218 0.692245 8 C px 327 -0.663410 12 H px
220 -0.654454 8 C pz 199 -0.632466 7 C dxy
329 0.623965 12 H pz 202 0.614726 7 C dyz
189 -0.541461 7 C px 191 0.514071 7 C pz
Vector 302 Occ=0.000000D+00 E= 3.998996D+00
MO Center= 5.3D-01, 2.6D-01, 5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.458023 4 C s 201 2.112851 7 C dyy
368 2.030938 14 O s 258 -1.877685 9 C dxz
399 1.751211 16 H s 339 -1.727374 13 O s
321 -1.677579 12 H s 300 1.551298 11 O s
43 -1.477348 2 N s 212 -1.476368 8 C pz
Vector 303 Occ=0.000000D+00 E= 4.044837D+00
MO Center= 1.2D-01, 7.5D-01, 5.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.083087 7 C s 115 -2.944247 4 C dyz
142 -2.897981 5 C dxz 155 -2.731820 6 C s
114 2.635836 4 C dyy 202 -2.648143 7 C dyz
112 -2.412891 4 C dxy 199 -2.241847 7 C dxy
230 2.038197 8 C dyy 339 1.955338 13 O s
Vector 304 Occ=0.000000D+00 E= 4.103247D+00
MO Center= -7.2D-01, -1.3D+00, -6.4D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.834549 16 H px 404 -0.784107 16 H pz
405 -0.764009 16 H px 407 0.718369 16 H pz
257 -0.689953 9 C dxy 260 0.687095 9 C dyz
254 -0.589449 9 C dyz 251 0.584851 9 C dxy
218 -0.385932 8 C px 220 0.356845 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.109262D+00
MO Center= -1.6D-01, 4.8D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.982855 5 C s 213 -6.712658 8 C s
97 -6.510370 4 C s 155 -6.422867 6 C s
184 6.185883 7 C s 257 4.494520 9 C dxy
260 4.232006 9 C dyz 201 -4.153208 7 C dyy
231 3.897505 8 C dyz 114 3.876755 4 C dyy
Vector 306 Occ=0.000000D+00 E= 4.125834D+00
MO Center= -5.7D-01, 2.6D+00, -8.5D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.846839 15 H px 394 -0.799221 15 H pz
395 -0.728558 15 H px 397 0.688353 15 H pz
135 -0.520181 5 C dxy 141 0.522039 5 C dxy
138 0.442982 5 C dyz 144 -0.429674 5 C dyz
129 -0.398840 5 C pz 127 0.390760 5 C px
Vector 307 Occ=0.000000D+00 E= 4.164178D+00
MO Center= 2.7D-01, 5.1D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.706630 9 C s 213 -6.773797 8 C s
97 -4.082460 4 C s 216 3.347577 8 C pz
214 3.133782 8 C px 99 2.937857 4 C py
244 2.714823 9 C py 238 -2.580301 9 C s
126 -2.552902 5 C s 122 2.510657 5 C s
Vector 308 Occ=0.000000D+00 E= 4.207932D+00
MO Center= 1.0D-01, 3.1D-01, 7.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.596839 7 C s 213 -4.850921 8 C s
242 -3.704748 9 C s 97 3.299070 4 C s
130 3.264014 5 C s 113 2.956801 4 C dxz
188 -2.839589 7 C s 186 -2.626031 7 C py
159 -2.481699 6 C s 216 -2.451515 8 C pz
Vector 309 Occ=0.000000D+00 E= 4.220367D+00
MO Center= 3.3D-01, 5.2D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.919798 15 H s 231 -3.156399 8 C dyz
144 2.972134 5 C dyz 228 -2.812621 8 C dxy
260 -2.680460 9 C dyz 257 -2.652607 9 C dxy
141 2.467523 5 C dxy 213 -2.382358 8 C s
99 -2.288181 4 C py 143 -2.292891 5 C dyy
Vector 310 Occ=0.000000D+00 E= 4.290484D+00
MO Center= 8.0D-02, 4.7D-01, 4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.906978 9 C s 399 -5.752481 16 H s
155 5.629738 6 C s 238 5.220725 9 C s
259 4.808814 9 C dyy 151 -3.524208 6 C s
122 3.286390 5 C s 113 -3.180053 4 C dxz
97 3.101653 4 C s 201 2.968369 7 C dyy
Vector 311 Occ=0.000000D+00 E= 4.315705D+00
MO Center= 3.0D-01, 4.0D-01, 2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.224301 8 C s 242 -5.055225 9 C s
184 -3.179727 7 C s 271 -3.127656 10 N s
238 2.592820 9 C s 126 2.503448 5 C s
300 2.322264 11 O s 230 -2.079215 8 C dyy
209 -2.010315 8 C s 259 1.946814 9 C dyy
Vector 312 Occ=0.000000D+00 E= 4.342463D+00
MO Center= -4.7D-01, 7.8D-01, -5.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.629821 4 C s 242 -6.053152 9 C s
184 3.648696 7 C s 155 -3.608228 6 C s
126 -2.047559 5 C s 127 1.795109 5 C px
215 -1.783992 8 C py 129 1.764337 5 C pz
151 1.654448 6 C s 214 -1.586075 8 C px
Vector 313 Occ=0.000000D+00 E= 4.364104D+00
MO Center= 2.7D-01, -3.9D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.612870 4 C s 201 -3.059483 7 C dyy
99 -2.540553 4 C py 242 -2.467428 9 C s
229 2.214175 8 C dxz 151 2.046727 6 C s
300 1.997336 11 O s 155 -1.965313 6 C s
130 1.643740 5 C s 180 -1.651670 7 C s
Vector 314 Occ=0.000000D+00 E= 4.381404D+00
MO Center= 1.6D+00, -1.3D-01, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 5.073424 12 H s 368 -4.392002 14 O s
242 -4.192147 9 C s 372 -3.365179 14 O s
304 -3.001948 11 O s 186 2.807443 7 C py
99 -2.775903 4 C py 271 2.789136 10 N s
215 2.634771 8 C py 399 -2.408087 16 H s
Vector 315 Occ=0.000000D+00 E= 4.428580D+00
MO Center= 6.3D-01, 4.0D-01, 6.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.147197 5 C s 184 3.707018 7 C s
300 -3.544578 11 O s 155 -2.977480 6 C s
231 2.335017 8 C dyz 242 -2.296195 9 C s
97 -2.245464 4 C s 304 2.112615 11 O s
228 2.020298 8 C dxy 275 -1.942381 10 N s
Vector 316 Occ=0.000000D+00 E= 4.502868D+00
MO Center= 5.4D-01, 5.3D-01, 5.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.795501 4 C s 126 -3.698760 5 C s
213 -3.245334 8 C s 368 2.946123 14 O s
114 -2.523400 4 C dyy 130 2.489702 5 C s
343 -2.207338 13 O s 190 -2.138675 7 C py
304 2.086386 11 O s 155 1.990810 6 C s
Vector 317 Occ=0.000000D+00 E= 4.525440D+00
MO Center= -4.5D-02, 5.8D-02, -5.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.191521 4 C s 114 -2.985824 4 C dyy
155 -2.870317 6 C s 142 2.399011 5 C dxz
186 2.167827 7 C py 113 2.010777 4 C dxz
130 -1.969901 5 C s 399 1.953499 16 H s
214 1.884594 8 C px 216 1.852903 8 C pz
Vector 318 Occ=0.000000D+00 E= 4.591213D+00
MO Center= -9.6D-01, 4.6D-01, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.533291 9 C s 99 4.379923 4 C py
97 -4.099961 4 C s 244 4.106350 9 C py
215 -3.640456 8 C py 213 -3.503261 8 C s
130 -3.027215 5 C s 114 2.794698 4 C dyy
257 2.653493 9 C dxy 209 2.549268 8 C s
Vector 319 Occ=0.000000D+00 E= 4.597745D+00
MO Center= 7.4D-02, -2.7D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.363487 4 C py 245 -4.777311 9 C pz
213 4.699692 8 C s 186 -4.465565 7 C py
260 -4.417348 9 C dyz 243 -4.356133 9 C px
257 -4.370172 9 C dxy 126 -4.119956 5 C s
231 -4.077680 8 C dyz 216 -3.884399 8 C pz
Vector 320 Occ=0.000000D+00 E= 4.770015D+00
MO Center= -1.4D-01, 6.2D-01, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.564157 7 C s 97 3.443109 4 C s
93 -2.799976 4 C s 389 -2.639192 15 H s
126 2.613745 5 C s 368 2.589394 14 O s
399 -2.315169 16 H s 200 -2.147398 7 C dxz
155 -2.083905 6 C s 113 -1.992624 4 C dxz
Vector 321 Occ=0.000000D+00 E= 4.813744D+00
MO Center= -8.7D-02, 5.4D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 3.690426 16 H s 155 3.316657 6 C s
389 -3.206083 15 H s 242 -3.116515 9 C s
144 -2.839027 5 C dyz 141 -2.393888 5 C dxy
257 -2.377043 9 C dxy 271 2.215676 10 N s
260 -2.053651 9 C dyz 184 -1.942132 7 C s
Vector 322 Occ=0.000000D+00 E= 4.856635D+00
MO Center= -6.2D-01, -3.2D-02, -6.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 3.399778 16 H s 238 -2.997594 9 C s
259 -2.868550 9 C dyy 209 2.501254 8 C s
39 -2.478277 2 N s 113 2.328376 4 C dxz
122 -2.212486 5 C s 230 2.150346 8 C dyy
114 2.107204 4 C dyy 93 1.982514 4 C s
Vector 323 Occ=0.000000D+00 E= 4.940532D+00
MO Center= -1.6D+00, 4.9D-01, -1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.318297 2 N dxy 54 -1.260495 2 N dxy
51 -1.183428 2 N dyz 57 1.138793 2 N dyz
112 0.754488 4 C dxy 115 -0.726125 4 C dyz
52 0.365476 2 N dzz 58 -0.306700 2 N dzz
7 0.285220 1 O px 9 -0.268231 1 O pz
Vector 324 Occ=0.000000D+00 E= 4.952246D+00
MO Center= 2.2D-01, -6.8D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.641298 10 N s 39 -3.137765 2 N s
273 2.778090 10 N py 213 -2.676428 8 C s
230 -2.275556 8 C dyy 216 -1.834510 8 C pz
231 1.793039 8 C dyz 399 -1.793048 16 H s
186 -1.782021 7 C py 214 -1.703236 8 C px
Vector 325 Occ=0.000000D+00 E= 4.954776D+00
MO Center= 3.3D-01, -1.1D+00, 4.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.750060 10 N dxx 283 -0.719583 10 N dyz
289 0.709939 10 N dyz 285 -0.693473 10 N dxx
284 -0.687880 10 N dzz 280 0.629344 10 N dxy
290 0.630929 10 N dzz 286 -0.626852 10 N dxy
227 0.501038 8 C dxx 232 -0.462924 8 C dzz
Vector 326 Occ=0.000000D+00 E= 4.967244D+00
MO Center= -9.7D-01, -5.5D-02, -1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.813213 2 N dxx 52 -0.780594 2 N dzz
280 0.738310 10 N dxy 283 -0.722131 10 N dyz
53 -0.710057 2 N dxx 286 -0.702918 10 N dxy
289 0.688263 10 N dyz 58 0.678727 2 N dzz
51 -0.421288 2 N dyz 57 0.398688 2 N dyz
Vector 327 Occ=0.000000D+00 E= 4.987056D+00
MO Center= 6.0D-01, -1.4D+00, 7.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.057842 10 N dxy 286 -0.972048 10 N dxy
283 -0.881634 10 N dyz 289 0.814305 10 N dyz
284 0.680852 10 N dzz 228 -0.644691 8 C dxy
290 -0.600479 10 N dzz 279 -0.590690 10 N dxx
231 0.587706 8 C dyz 285 0.518300 10 N dxx
Vector 328 Occ=0.000000D+00 E= 5.092304D+00
MO Center= 1.5D+00, -1.7D+00, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.012925 11 O px 299 -0.952177 11 O pz
293 -0.822816 11 O px 295 0.773517 11 O pz
301 -0.663109 11 O px 303 0.623740 11 O pz
336 -0.430130 13 O px 338 0.403831 13 O pz
332 0.355609 13 O px 305 0.349693 11 O px
Vector 329 Occ=0.000000D+00 E= 5.122193D+00
MO Center= -1.5D+00, 7.9D-02, -1.6D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.710301 3 O px 7 0.672111 1 O px
67 0.667674 3 O pz 9 -0.631916 1 O pz
61 0.582894 3 O px 3 -0.552376 1 O px
63 -0.547935 3 O pz 5 0.519365 1 O pz
69 0.450594 3 O px 11 -0.427636 1 O px
Vector 330 Occ=0.000000D+00 E= 5.128818D+00
MO Center= 1.1D-01, -1.8D+00, 2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.933060 13 O px 338 -0.876640 13 O pz
332 -0.756900 13 O px 334 0.711124 13 O pz
340 -0.668771 13 O px 342 0.628297 13 O pz
276 -0.539519 10 N px 278 0.505696 10 N pz
7 -0.501186 1 O px 9 0.471680 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.137873D+00
MO Center= -1.9D+00, 2.6D-01, -2.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.818897 3 O px 67 -0.770481 3 O pz
44 -0.711930 2 N px 7 0.700822 1 O px
46 0.667923 2 N pz 9 -0.658878 1 O pz
61 -0.660850 3 O px 63 0.621747 3 O pz
69 -0.604427 3 O px 71 0.568669 3 O pz
Vector 332 Occ=0.000000D+00 E= 5.150799D+00
MO Center= -5.9D-01, 1.8D+00, -8.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 1.996302 5 C pz 131 1.788647 5 C px
271 1.793238 10 N s 257 -1.767579 9 C dxy
126 -1.730429 5 C s 260 -1.719426 9 C dyz
390 1.617599 15 H s 99 1.473016 4 C py
201 1.450071 7 C dyy 113 1.439452 4 C dxz
Vector 333 Occ=0.000000D+00 E= 5.155361D+00
MO Center= -6.0D-01, -8.5D-01, -5.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.260897 9 C s 155 -3.487490 6 C s
184 2.972735 7 C s 257 2.647344 9 C dxy
231 2.603290 8 C dyz 260 2.528795 9 C dyz
228 2.474442 8 C dxy 188 -2.328167 7 C s
130 2.194986 5 C s 399 -2.060520 16 H s
Vector 334 Occ=0.000000D+00 E= 5.181345D+00
MO Center= 1.9D+00, 6.2D-01, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.142969 14 O px 367 -1.076726 14 O pz
189 -0.939350 7 C px 361 -0.909703 14 O px
191 0.888190 7 C pz 363 0.857174 14 O pz
369 -0.856607 14 O px 371 0.807447 14 O pz
218 0.758627 8 C px 220 -0.711910 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.203648D+00
MO Center= 3.1D-01, -1.7D+00, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.210049 10 N s 343 -2.721650 13 O s
184 2.252819 7 C s 215 -1.865216 8 C py
399 1.657979 16 H s 277 -1.636368 10 N py
230 1.534773 8 C dyy 271 -1.248970 10 N s
45 1.170123 2 N py 242 1.159302 9 C s
Vector 336 Occ=0.000000D+00 E= 5.224484D+00
MO Center= -1.3D+00, -1.9D-01, -1.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.204685 3 O s 130 3.851715 5 C s
188 -3.775921 7 C s 45 3.731936 2 N py
159 -3.222909 6 C s 131 2.934791 5 C px
133 2.864750 5 C pz 343 -2.813535 13 O s
101 2.782665 4 C s 132 2.701020 5 C py
Vector 337 Occ=0.000000D+00 E= 5.235295D+00
MO Center= -1.5D+00, 8.7D-01, -1.7D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.027852 2 N s 14 -3.050491 1 O s
188 -2.213578 7 C s 130 1.788911 5 C s
144 1.506229 5 C dyz 113 1.472833 4 C dxz
141 1.430260 5 C dxy 45 1.402779 2 N py
46 -1.348502 2 N pz 104 1.352336 4 C pz
Vector 338 Occ=0.000000D+00 E= 5.259912D+00
MO Center= 1.3D+00, -1.3D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.916669 11 O s 130 4.656296 5 C s
188 -3.688351 7 C s 190 -3.535240 7 C py
213 3.126233 8 C s 275 -2.982670 10 N s
162 2.888082 6 C pz 101 2.659990 4 C s
131 2.564463 5 C px 133 2.563300 5 C pz
Vector 339 Occ=0.000000D+00 E= 5.287919D+00
MO Center= -2.2D-01, 8.6D-01, -3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.315535 2 N s 95 -2.094399 4 C py
43 -1.960904 2 N s 115 -1.833774 4 C dyz
182 1.772956 7 C py 112 -1.743370 4 C dxy
186 1.703221 7 C py 154 -1.639461 6 C pz
125 -1.596006 5 C pz 99 -1.580743 4 C py
Vector 340 Occ=0.000000D+00 E= 5.385855D+00
MO Center= -8.5D-01, 1.3D-01, -9.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.307797 2 N s 242 -5.233461 9 C s
126 -5.131559 5 C s 114 -4.023579 4 C dyy
155 3.985498 6 C s 271 3.975682 10 N s
93 -3.292217 4 C s 97 3.177872 4 C s
184 -3.061130 7 C s 238 2.781663 9 C s
Vector 341 Occ=0.000000D+00 E= 5.529945D+00
MO Center= 2.1D-01, -8.9D-01, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.145693 10 N s 39 -6.386442 2 N s
215 5.175824 8 C py 184 -3.179247 7 C s
267 -2.620343 10 N s 273 2.545075 10 N py
209 -2.435625 8 C s 98 -2.298158 4 C px
100 -2.290623 4 C pz 244 -1.931251 9 C py
Vector 342 Occ=0.000000D+00 E= 5.608753D+00
MO Center= -4.5D-01, -4.8D-01, -4.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 2.033781 8 C dyz 273 1.981341 10 N py
228 1.896506 8 C dxy 289 -1.653791 10 N dyz
114 1.532769 4 C dyy 242 -1.460529 9 C s
286 -1.450346 10 N dxy 56 -1.373964 2 N dyy
257 1.363807 9 C dxy 260 1.352895 9 C dyz
Vector 343 Occ=0.000000D+00 E= 5.664645D+00
MO Center= -5.9D-01, -5.7D-01, -5.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 1.935970 8 C py 273 1.869747 10 N py
100 -1.701862 4 C pz 98 -1.608930 4 C px
231 1.607588 8 C dyz 42 -1.565630 2 N pz
40 -1.480288 2 N px 228 1.469015 8 C dxy
56 1.398038 2 N dyy 289 -1.400684 10 N dyz
Vector 344 Occ=0.000000D+00 E= 5.687568D+00
MO Center= -3.0D-01, -2.0D-01, -3.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.676074 4 C dyz 112 3.484284 4 C dxy
57 2.655381 2 N dyz 54 2.511798 2 N dxy
229 2.467885 8 C dxz 130 -2.261253 5 C s
188 2.049776 7 C s 230 -1.938809 8 C dyy
126 1.918457 5 C s 286 -1.727787 10 N dxy
Vector 345 Occ=0.000000D+00 E= 5.794190D+00
MO Center= -1.2D-01, -6.6D-01, -5.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.639305 9 C s 238 3.320675 9 C s
115 3.043373 4 C dyz 112 2.985758 4 C dxy
257 2.699796 9 C dxy 259 2.659975 9 C dyy
260 2.540815 9 C dyz 229 -2.489834 8 C dxz
57 2.463839 2 N dyz 228 2.430015 8 C dxy
Vector 346 Occ=0.000000D+00 E= 6.011728D+00
MO Center= 1.8D+00, 7.1D-02, 1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 2.381724 7 C py 322 -1.578813 12 H s
215 1.569628 8 C py 229 -1.529601 8 C dxz
130 1.512945 5 C s 366 1.448463 14 O py
202 -1.388145 7 C dyz 188 -1.336041 7 C s
214 1.319555 8 C px 155 -1.305544 6 C s
Vector 347 Occ=0.000000D+00 E= 6.184047D+00
MO Center= 1.4D+00, -9.7D-01, 1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -1.589484 10 N s 180 1.496445 7 C s
229 -1.440874 8 C dxz 287 1.424460 10 N dxz
228 -1.308477 8 C dxy 231 -1.294062 8 C dyz
215 -1.260771 8 C py 299 1.218153 11 O pz
297 1.136292 11 O px 144 1.091975 5 C dyz
Vector 348 Occ=0.000000D+00 E= 6.386953D+00
MO Center= -1.2D+00, 4.0D-01, -1.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.012694 2 N dyy 114 -1.897297 4 C dyy
39 -1.670791 2 N s 43 1.390044 2 N s
35 1.341587 2 N s 66 -1.123080 3 O py
8 1.109003 1 O py 231 1.082766 8 C dyz
238 1.079634 9 C s 130 1.052053 5 C s
Vector 349 Occ=0.000000D+00 E= 6.417623D+00
MO Center= 9.4D-01, 1.1D-01, 9.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.024916 6 C s 231 -2.991898 8 C dyz
228 -2.811338 8 C dxy 201 2.639930 7 C dyy
213 2.581255 8 C s 114 -2.412117 4 C dyy
126 -2.409572 5 C s 184 -2.420324 7 C s
122 1.884182 5 C s 200 -1.810309 7 C dxz
Vector 350 Occ=0.000000D+00 E= 6.508852D+00
MO Center= -1.5D+00, 4.2D-02, -1.6D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.197248 2 N py 99 -1.841407 4 C py
41 1.533122 2 N py 57 -1.381875 2 N dyz
54 -1.311640 2 N dxy 72 1.313566 3 O s
66 1.263150 3 O py 8 1.213545 1 O py
14 -0.996324 1 O s 85 0.931448 3 O dyy
Vector 351 Occ=0.000000D+00 E= 6.536635D+00
MO Center= 2.3D-01, -1.7D+00, 4.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 1.752624 13 O py 269 1.655982 10 N py
238 -1.519997 9 C s 288 -1.524263 10 N dyy
229 1.482519 8 C dxz 343 1.428030 13 O s
184 1.325915 7 C s 356 1.323166 13 O dyy
286 -1.186813 10 N dxy 242 -1.173098 9 C s
Vector 352 Occ=0.000000D+00 E= 6.841240D+00
MO Center= 5.7D-01, -2.7D+00, 8.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.877788 13 O dzz 347 0.826633 13 O dxx
348 -0.645778 13 O dxy 351 0.454297 13 O dyz
358 0.437753 13 O dzz 353 -0.412788 13 O dxx
354 0.316012 13 O dxy 357 -0.220758 13 O dyz
308 0.194521 11 O dxx 313 -0.183249 11 O dzz
Vector 353 Occ=0.000000D+00 E= 6.845106D+00
MO Center= -2.1D+00, 6.9D-01, -2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.671233 1 O dyz 77 -0.671324 3 O dxy
19 -0.607295 1 O dxy 18 -0.588295 1 O dxx
80 0.545467 3 O dyz 23 0.528915 1 O dzz
81 -0.503117 3 O dzz 76 0.446373 3 O dxx
28 -0.312132 1 O dyz 83 0.308210 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.858848D+00
MO Center= -2.2D+00, 5.1D-01, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -0.694066 3 O dzz 76 0.660734 3 O dxx
18 0.631793 1 O dxx 23 -0.606986 1 O dzz
77 -0.429929 3 O dxy 87 0.343677 3 O dzz
82 -0.324483 3 O dxx 22 -0.317591 1 O dyz
24 -0.313504 1 O dxx 29 0.298444 1 O dzz
Vector 355 Occ=0.000000D+00 E= 6.887334D+00
MO Center= 1.8D+00, -1.0D+00, 2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.155606 11 O dxy 312 -1.087892 11 O dyz
377 0.769984 14 O dxy 380 -0.724112 14 O dyz
315 -0.600419 11 O dxy 318 0.567456 11 O dyz
383 -0.385335 14 O dxy 386 0.361364 14 O dyz
348 0.261973 13 O dxy 351 -0.240002 13 O dyz
Vector 356 Occ=0.000000D+00 E= 6.935753D+00
MO Center= 2.5D-01, -2.4D+00, 5.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.107961 4 C s 242 -2.001016 9 C s
275 -1.614227 10 N s 349 1.607914 13 O dxz
244 -0.938998 9 C py 99 -0.901976 4 C py
355 -0.868044 13 O dxz 300 -0.809013 11 O s
213 0.802309 8 C s 215 -0.803871 8 C py
Vector 357 Occ=0.000000D+00 E= 6.949898D+00
MO Center= -2.2D+00, 5.6D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.639564 2 N s 97 -1.712504 4 C s
213 -1.271623 8 C s 78 -1.214756 3 O dxz
20 -1.173453 1 O dxz 242 0.920217 9 C s
155 -0.859805 6 C s 216 0.848643 8 C pz
39 0.777641 2 N s 214 0.772092 8 C px
Vector 358 Occ=0.000000D+00 E= 6.986988D+00
MO Center= -1.9D+00, 3.7D-01, -2.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.135855 9 C s 213 -2.929050 8 C s
99 2.714293 4 C py 97 -2.241486 4 C s
41 -1.966630 2 N py 244 1.829540 9 C py
216 1.618236 8 C pz 214 1.518573 8 C px
20 1.184175 1 O dxz 100 -1.153554 4 C pz
Vector 359 Occ=0.000000D+00 E= 7.009552D+00
MO Center= 1.6D+00, -1.9D+00, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -0.861645 11 O dzz 308 0.856422 11 O dxx
348 0.703602 13 O dxy 351 -0.669405 13 O dyz
319 0.567268 11 O dzz 314 -0.563898 11 O dxx
354 -0.490869 13 O dxy 357 0.468449 13 O dyz
285 -0.312109 10 N dxx 290 0.293604 10 N dzz
Vector 360 Occ=0.000000D+00 E= 7.037386D+00
MO Center= -2.2D+00, 6.9D-01, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.856549 1 O dxy 80 -0.736200 3 O dyz
22 -0.722260 1 O dyz 77 0.695799 3 O dxy
25 -0.609923 1 O dxy 54 -0.566322 2 N dxy
57 0.531225 2 N dyz 86 0.526749 3 O dyz
28 0.515662 1 O dyz 83 -0.499636 3 O dxy
Vector 361 Occ=0.000000D+00 E= 7.052401D+00
MO Center= 8.7D-01, -2.4D+00, 1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 -1.036970 13 O dyz 348 1.016261 13 O dxy
357 0.708750 13 O dyz 354 -0.694654 13 O dxy
347 0.501630 13 O dxx 308 -0.465343 11 O dxx
313 0.464278 11 O dzz 352 -0.406775 13 O dzz
272 0.372853 10 N px 274 -0.349682 10 N pz
Vector 362 Occ=0.000000D+00 E= 7.075018D+00
MO Center= -2.2D+00, 5.4D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.974363 3 O dxy 19 0.957430 1 O dxy
80 0.961488 3 O dyz 22 -0.863223 1 O dyz
83 0.667284 3 O dxy 86 -0.658297 3 O dyz
25 -0.652001 1 O dxy 28 0.588089 1 O dyz
40 -0.386980 2 N px 42 0.363748 2 N pz
Vector 363 Occ=0.000000D+00 E= 7.095697D+00
MO Center= 2.0D+00, 6.5D-01, 2.0D+00, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.998572 14 O dxx 381 -0.984584 14 O dzz
382 -0.675254 14 O dxx 387 0.666212 14 O dzz
203 0.377341 7 C dzz 198 -0.363494 7 C dxx
369 0.324922 14 O px 371 -0.304798 14 O pz
380 -0.242338 14 O dyz 199 0.173867 7 C dxy
Vector 364 Occ=0.000000D+00 E= 7.148078D+00
MO Center= 1.9D+00, -1.8D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.167808 14 O dxy 380 -1.076660 14 O dyz
309 -0.816923 11 O dxy 383 -0.804319 14 O dxy
312 0.769518 11 O dyz 386 0.741729 14 O dyz
315 0.559652 11 O dxy 318 -0.524747 11 O dyz
199 0.346772 7 C dxy 202 -0.328745 7 C dyz
Vector 365 Occ=0.000000D+00 E= 7.173072D+00
MO Center= -2.1D+00, 6.3D-01, -2.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.193780 8 C s 41 1.154454 2 N py
126 0.755616 5 C s 21 -0.737613 1 O dyy
79 0.712279 3 O dyy 99 -0.699321 4 C py
68 0.622873 3 O s 242 0.612820 9 C s
10 -0.549565 1 O s 245 0.547623 9 C pz
Vector 366 Occ=0.000000D+00 E= 7.206307D+00
MO Center= 8.6D-01, -2.3D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.343028 10 N s 97 2.094515 4 C s
242 -1.907152 9 C s 215 1.890650 8 C py
155 1.871912 6 C s 184 -1.613765 7 C s
244 -1.454741 9 C py 126 -1.110941 5 C s
274 -0.971624 10 N pz 272 -0.876121 10 N px
Vector 367 Occ=0.000000D+00 E= 7.302451D+00
MO Center= -1.5D-01, -2.9D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.154269 2 N s 271 1.447187 10 N s
100 1.314336 4 C pz 42 1.296061 2 N pz
43 1.231622 2 N s 40 1.223473 2 N px
98 1.214050 4 C px 368 1.110084 14 O s
399 -1.087610 16 H s 300 -1.021077 11 O s
Vector 368 Occ=0.000000D+00 E= 7.334008D+00
MO Center= -4.0D-02, -4.9D-01, 3.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.674644 2 N s 271 -3.402231 10 N s
126 -2.518843 5 C s 300 2.340958 11 O s
100 2.048120 4 C pz 98 2.033167 4 C px
215 -1.956154 8 C py 155 1.881034 6 C s
43 1.674782 2 N s 245 -1.544142 9 C pz
Vector 369 Occ=0.000000D+00 E= 7.365250D+00
MO Center= 1.3D+00, -1.2D+00, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.055114 11 O s 215 2.759435 8 C py
275 2.648979 10 N s 368 2.364142 14 O s
39 -2.077231 2 N s 184 -1.811479 7 C s
213 -1.548092 8 C s 271 1.397275 10 N s
274 -1.332669 10 N pz 272 -1.170956 10 N px
Vector 370 Occ=0.000000D+00 E= 7.476978D+00
MO Center= 1.1D+00, -2.2D-01, 1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.058849 14 O s 271 -3.728235 10 N s
155 -3.199454 6 C s 187 -2.672824 7 C pz
185 -2.373701 7 C px 180 -2.060658 7 C s
215 -2.012413 8 C py 369 -1.738623 14 O px
371 -1.744615 14 O pz 201 -1.695839 7 C dyy
Vector 371 Occ=0.000000D+00 E= 7.503983D+00
MO Center= 5.6D-01, -6.7D-01, 6.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.679783 14 O s 339 3.362496 13 O s
242 -2.842500 9 C s 273 2.393116 10 N py
216 -2.031922 8 C pz 214 -1.862511 8 C px
10 1.742234 1 O s 187 1.521806 7 C pz
155 1.360774 6 C s 341 1.349106 13 O py
Vector 372 Occ=0.000000D+00 E= 7.510632D+00
MO Center= -9.8D-01, -1.9D-01, -1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.755608 3 O s 339 -2.394015 13 O s
10 2.266161 1 O s 43 2.199058 2 N s
368 -2.056572 14 O s 271 1.491742 10 N s
155 1.451022 6 C s 70 1.412716 3 O py
35 -1.303741 2 N s 12 -1.255562 1 O py
Vector 373 Occ=0.000000D+00 E= 7.552819D+00
MO Center= -1.7D+00, 3.8D-01, -1.8D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -4.899863 2 N py 68 -4.838006 3 O s
10 4.590317 1 O s 99 4.251725 4 C py
126 -2.886322 5 C s 242 2.593286 9 C s
70 -1.523153 3 O py 244 1.460094 9 C py
12 -1.408499 1 O py 186 -1.351530 7 C py
Vector 374 Occ=0.000000D+00 E= 7.577992D+00
MO Center= 1.3D+00, -1.3D+00, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.018753 9 C s 300 4.875883 11 O s
339 -4.435447 13 O s 216 4.268290 8 C pz
214 4.100761 8 C px 273 -3.660536 10 N py
272 -3.009423 10 N px 274 -2.851453 10 N pz
184 -2.825674 7 C s 186 2.563010 7 C py
Vector 375 Occ=0.000000D+00 E= 7.677049D+00
MO Center= 2.0D+00, 4.9D-01, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
328 2.366795 12 H py 213 -2.096907 8 C s
372 2.036970 14 O s 215 -2.022428 8 C py
321 1.936729 12 H s 186 -1.851069 7 C py
370 1.796395 14 O py 185 -1.507583 7 C px
385 -1.465094 14 O dyy 187 -1.423624 7 C pz
Vector 376 Occ=0.000000D+00 E= 7.715963D+00
MO Center= 1.8D+00, -8.2D-01, 2.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.374136 10 N s 130 -2.830089 5 C s
188 2.538091 7 C s 339 2.474626 13 O s
190 2.190471 7 C py 273 2.143342 10 N py
213 -1.962088 8 C s 321 1.923820 12 H s
304 -1.764141 11 O s 216 -1.693002 8 C pz
Vector 377 Occ=0.000000D+00 E= 8.753433D+00
MO Center= -1.5D-01, 5.3D-01, -2.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.132830 9 C s 97 4.061679 4 C s
122 3.214196 5 C s 93 3.100649 4 C s
43 -3.033045 2 N s 213 2.836055 8 C s
151 2.398923 6 C s 242 2.402265 9 C s
209 2.049263 8 C s 155 1.938352 6 C s
Vector 378 Occ=0.000000D+00 E= 8.815035D+00
MO Center= 2.6D-01, 9.9D-01, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.634025 6 C s 238 -3.637562 9 C s
126 3.432983 5 C s 184 3.340964 7 C s
213 -2.920614 8 C s 97 -2.592307 4 C s
122 2.556814 5 C s 180 2.166570 7 C s
163 -1.758339 6 C dxx 166 -1.757243 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.891724D+00
MO Center= 4.2D-01, 3.8D-01, 4.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.792650 8 C s 209 3.933316 8 C s
180 3.815748 7 C s 184 3.458587 7 C s
97 -3.193395 4 C s 275 -3.111545 10 N s
93 -2.547787 4 C s 122 -2.467803 5 C s
221 -2.012414 8 C dxx 224 -2.015458 8 C dyy
Vector 380 Occ=0.000000D+00 E= 9.029122D+00
MO Center= 2.9D-01, 7.4D-01, 2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.454678 7 C s 97 5.718871 4 C s
213 -4.442988 8 C s 180 3.401543 7 C s
155 -3.300243 6 C s 93 3.115796 4 C s
43 -2.279741 2 N s 126 -2.161218 5 C s
151 -2.130377 6 C s 198 -1.958481 7 C dxx
Vector 381 Occ=0.000000D+00 E= 9.046093D+00
MO Center= 4.6D-02, 5.2D-01, -2.8D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.992956 8 C s 242 -5.588733 9 C s
126 3.814009 5 C s 155 -3.245979 6 C s
122 3.120175 5 C s 238 -3.044754 9 C s
151 -2.709242 6 C s 209 2.558308 8 C s
188 2.469263 7 C s 97 2.424284 4 C s
Vector 382 Occ=0.000000D+00 E= 9.171704D+00
MO Center= 6.0D-02, 1.1D+00, -4.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.495694 6 C s 126 -7.161545 5 C s
97 6.941705 4 C s 242 -6.342943 9 C s
184 -5.336979 7 C s 213 5.014333 8 C s
151 3.278362 6 C s 122 -2.673577 5 C s
238 -2.506863 9 C s 93 2.157003 4 C s
Vector 383 Occ=0.000000D+00 E= 1.282525D+01
MO Center= -1.3D+00, 1.7D-01, -1.3D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.643776 2 N s 35 6.077803 2 N s
271 -3.466869 10 N s 267 -2.981240 10 N s
47 -2.907624 2 N dxx 52 -2.907412 2 N dzz
50 -2.878888 2 N dyy 53 -2.391400 2 N dxx
56 -2.402393 2 N dyy 58 -2.389364 2 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284822D+01
MO Center= 4.3D-01, -1.3D+00, 5.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.154790 10 N s 267 5.957798 10 N s
39 3.195480 2 N s 35 3.002078 2 N s
279 -2.902688 10 N dxx 282 -2.893197 10 N dyy
284 -2.902864 10 N dzz 285 -2.491993 10 N dxx
290 -2.489572 10 N dzz 288 -2.439105 10 N dyy
Vector 385 Occ=0.000000D+00 E= 1.793037D+01
MO Center= 9.3D-01, -1.9D+00, 1.2D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.326046 10 N s 296 5.170162 11 O s
335 4.928326 13 O s 300 4.792551 11 O s
339 4.798599 13 O s 343 -4.209386 13 O s
304 -4.102648 11 O s 159 -2.480813 6 C s
308 -2.263905 11 O dxx 313 -2.264881 11 O dzz
Vector 386 Occ=0.000000D+00 E= 1.793990D+01
MO Center= -1.8D+00, 3.2D-01, -2.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.416103 2 N s 130 -5.173804 5 C s
64 5.128463 3 O s 68 5.047167 3 O s
6 4.934714 1 O s 10 4.721410 1 O s
188 4.636357 7 C s 72 -4.550633 3 O s
14 -4.512251 1 O s 133 -4.190584 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.797679D+01
MO Center= 1.9D+00, 6.0D-01, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.397323 14 O s 364 7.275375 14 O s
376 -3.251541 14 O dxx 381 -3.250712 14 O dzz
379 -3.228588 14 O dyy 385 -2.893825 14 O dyy
382 -2.804005 14 O dxx 387 -2.806978 14 O dzz
360 -1.945319 14 O s 271 -1.786796 10 N s
Vector 388 Occ=0.000000D+00 E= 1.812434D+01
MO Center= -1.9D+00, 3.5D-01, -2.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.115405 1 O s 72 -7.016316 3 O s
68 5.818948 3 O s 10 -5.730343 1 O s
45 -5.625312 2 N py 64 5.026977 3 O s
6 -4.958561 1 O s 343 -2.457818 13 O s
76 -2.271521 3 O dxx 79 -2.272418 3 O dyy
Vector 389 Occ=0.000000D+00 E= 1.814072D+01
MO Center= 9.9D-01, -1.9D+00, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.463628 11 O s 343 -7.389608 13 O s
300 -6.219368 11 O s 339 5.944055 13 O s
296 -4.977171 11 O s 335 4.805079 13 O s
276 -3.843055 10 N px 278 -3.798079 10 N pz
277 -3.037828 10 N py 190 -2.445303 7 C py
Vector 390 Occ=0.000000D+00 E= 3.501264D+01
MO Center= 2.3D-01, 1.2D+00, 1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.672124 6 C s 151 4.496273 6 C s
242 3.212587 9 C s 147 -3.086691 6 C s
122 2.808738 5 C s 97 2.791685 4 C s
238 2.766566 9 C s 213 2.591521 8 C s
43 -2.381505 2 N s 234 -2.014261 9 C s
Vector 391 Occ=0.000000D+00 E= 3.594890D+01
MO Center= -6.0D-02, 1.2D+00, -1.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.808163 5 C s 155 -5.260015 6 C s
122 4.550995 5 C s 213 3.532523 8 C s
118 -3.436969 5 C s 188 3.108365 7 C s
130 -2.868212 5 C s 159 2.658006 6 C s
242 -2.510210 9 C s 275 -2.287210 10 N s
Vector 392 Occ=0.000000D+00 E= 3.604800D+01
MO Center= 4.6D-01, 8.7D-01, 4.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.698698 4 C s 184 5.644603 7 C s
126 -4.252321 5 C s 180 4.045634 7 C s
176 -3.160319 7 C s 213 3.069475 8 C s
122 -2.456731 5 C s 209 2.437605 8 C s
198 -2.190010 7 C dxx 203 -2.181183 7 C dzz
Vector 393 Occ=0.000000D+00 E= 3.621586D+01
MO Center= 4.0D-01, 4.6D-01, 3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.789000 8 C s 184 6.682000 7 C s
97 -5.827129 4 C s 242 3.602302 9 C s
238 -3.569880 9 C s 180 3.227509 7 C s
151 3.137643 6 C s 176 -2.876450 7 C s
93 -2.345017 4 C s 201 -2.347303 7 C dyy
Vector 394 Occ=0.000000D+00 E= 3.634593D+01
MO Center= -1.5D-01, 9.8D-02, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.579762 4 C s 213 -7.089475 8 C s
93 4.061518 4 C s 209 -3.765390 8 C s
43 -3.481853 2 N s 89 -3.357791 4 C s
205 3.185077 8 C s 230 2.756673 8 C dyy
111 -2.538253 4 C dxx 116 -2.549399 4 C dzz
Vector 395 Occ=0.000000D+00 E= 3.659557D+01
MO Center= 3.2D-02, 4.1D-01, -5.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.455869 9 C s 184 4.640416 7 C s
242 4.652728 9 C s 155 -4.008149 6 C s
213 -3.958259 8 C s 151 -3.922084 6 C s
126 3.506740 5 C s 97 -3.421908 4 C s
234 -3.285908 9 C s 147 2.342772 6 C s
Vector 396 Occ=0.000000D+00 E= 5.101959D+01
MO Center= -8.6D-01, -1.6D-01, -9.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.833273 2 N s 271 -4.941694 10 N s
35 4.414395 2 N s 31 -3.655483 2 N s
267 -3.130270 10 N s 263 2.617089 10 N s
53 -2.274634 2 N dxx 58 -2.272562 2 N dzz
30 2.153092 2 N s 47 -2.150349 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.124241D+01
MO Center= 3.6D-02, -9.2D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.289628 10 N s 39 4.892054 2 N s
267 4.333502 10 N s 263 -3.672480 10 N s
35 3.168783 2 N s 31 -2.627608 2 N s
285 -2.380868 10 N dxx 290 -2.384335 10 N dzz
288 -2.279079 10 N dyy 262 2.156794 10 N s
Vector 398 Occ=0.000000D+00 E= 6.775459D+01
MO Center= -1.7D+00, 4.9D-01, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.888272 2 N s 10 4.925167 1 O s
14 -4.833214 1 O s 68 4.805853 3 O s
72 -4.610098 3 O s 130 -4.088254 5 C s
6 3.521398 1 O s 188 3.523596 7 C s
64 3.316899 3 O s 133 -3.189434 5 C pz
Vector 399 Occ=0.000000D+00 E= 6.784486D+01
MO Center= 9.8D-01, -1.1D+00, 1.1D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.820700 10 N s 159 -4.883842 6 C s
130 4.641042 5 C s 188 -4.486967 7 C s
43 -4.150533 2 N s 339 3.974788 13 O s
343 -3.979155 13 O s 300 3.888052 11 O s
133 3.783117 5 C pz 368 -3.754266 14 O s
Vector 400 Occ=0.000000D+00 E= 6.794858D+01
MO Center= 1.4D+00, -5.8D-01, 1.6D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.224080 14 O s 275 5.670998 10 N s
343 -5.111490 13 O s 339 4.608751 13 O s
364 3.971552 14 O s 360 -3.426509 14 O s
335 3.030047 13 O s 331 -2.583367 13 O s
219 2.327899 8 C py 385 -2.153818 14 O dyy
Vector 401 Occ=0.000000D+00 E= 6.843008D+01
MO Center= -2.1D+00, 4.9D-01, -2.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.306036 1 O s 72 -8.156052 3 O s
45 -6.675916 2 N py 68 6.178263 3 O s
10 -6.122566 1 O s 64 3.557898 3 O s
6 -3.537124 1 O s 60 -3.082099 3 O s
2 3.060857 1 O s 82 -1.963503 3 O dxx
Vector 402 Occ=0.000000D+00 E= 6.867258D+01
MO Center= 1.4D+00, -1.8D+00, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.130006 11 O s 343 -7.682515 13 O s
300 -7.270765 11 O s 339 5.502579 13 O s
276 -4.541229 10 N px 278 -4.522831 10 N pz
296 -3.899188 11 O s 292 3.437297 11 O s
277 -3.224777 10 N py 335 2.802652 13 O s
center of mass
--------------
x = 0.00233337 y = -0.03673358 z = 0.00595893
moments of inertia (a.u.)
------------------
3041.890303030376 436.630793135070 -1476.271261667943
436.630793135070 2976.198791022989 599.652284366458
-1476.271261667943 599.652284366458 2763.792180318331
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.302282 -0.546745 -0.546745 0.791209
1 0 1 0 -1.352917 0.596037 0.596037 -2.544992
1 0 0 1 -0.191784 -0.637424 -0.637424 1.083063
2 2 0 0 -69.824143 -377.050673 -377.050673 684.277202
2 1 1 0 -1.022205 109.866344 109.866344 -220.754892
2 1 0 1 -14.997115 -381.865633 -381.865633 748.734151
2 0 2 0 -80.181754 -402.712458 -402.712458 725.243163
2 0 1 1 1.258681 152.690880 152.690880 -304.123078
2 0 0 2 -71.697578 -448.473592 -448.473592 825.249605
Line search:
step= 1.00 grad=-3.8D-03 hess= 1.3D-03 energy= -716.115525 mode=downhill
new step= 1.45 predicted energy= -716.115791
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.14739115 1.72251364 -2.44843138
2 N 7.0000 -1.79545019 0.63826014 -1.97051030
3 O 8.0000 -2.25401883 -0.44400384 -2.35460327
4 C 6.0000 -0.79573616 0.64886610 -0.90840280
5 C 6.0000 -0.24188878 1.88930253 -0.43755411
6 C 6.0000 0.70575847 2.02948258 0.55704494
7 C 6.0000 1.09739659 0.76577313 1.09358827
8 C 6.0000 0.55811706 -0.51487500 0.64341516
9 C 6.0000 -0.41332590 -0.55564888 -0.38590369
10 N 7.0000 0.97425497 -1.71411213 1.20017197
11 O 8.0000 1.87458851 -1.67980426 2.15458248
12 H 1.0000 2.09436641 -0.38297090 2.26334052
13 O 8.0000 0.54799634 -2.80880655 0.85108041
14 O 8.0000 1.98445840 0.67893861 2.04351949
15 H 1.0000 -0.65296412 2.75070373 -0.95577943
16 H 1.0000 -0.82066313 -1.49193265 -0.72934330
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 765.3719396277
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.7168986288 -2.5077802522 0.9980736806
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.97403E-07
Largest S eigenvalue : 9.01460E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.97D-07 1.38D-06 2.14D-06 5.87D-06 9.01D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 5499.3
Time prior to 1st pass: 5499.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1156262412 -1.48D+03 2.13D-04 1.49D-03 5534.7
d= 0,ls=0.0,diis 2 -716.1157880395 -1.62D-04 3.82D-05 1.55D-04 5569.2
d= 0,ls=0.0,diis 3 -716.1157641303 2.39D-05 2.75D-05 3.85D-04 5603.5
d= 0,ls=0.0,diis 4 -716.1157999351 -3.58D-05 8.40D-06 2.39D-05 5638.1
d= 0,ls=0.0,diis 5 -716.1158019478 -2.01D-06 3.48D-06 4.78D-06 5671.8
d= 0,ls=0.0,diis 6 -716.1158024073 -4.59D-07 9.56D-07 1.98D-07 5705.2
Total DFT energy = -716.115802407313
One electron energy = -2510.216340198386
Coulomb energy = 1119.260521063651
Exchange-Corr. energy = -90.531922900322
Nuclear repulsion energy = 765.371939627743
Numeric. integr. density = 93.999967151811
Total iterative time = 205.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905756D+01
MO Center= 1.9D+00, -1.7D+00, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552702 11 O s 292 0.463173 11 O s
304 -0.055246 11 O s 300 0.046154 11 O s
275 0.033385 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905669D+01
MO Center= 5.5D-01, -2.8D+00, 8.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552684 13 O s 331 0.463219 13 O s
343 -0.057917 13 O s 339 0.045994 13 O s
275 0.041799 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904597D+01
MO Center= -2.1D+00, 1.7D+00, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552691 1 O s 2 0.463251 1 O s
14 -0.056136 1 O s 10 0.044393 1 O s
43 0.040499 2 N s 45 0.028698 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904443D+01
MO Center= -2.3D+00, -4.4D-01, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552692 3 O s 60 0.463246 3 O s
72 -0.055974 3 O s 68 0.044981 3 O s
43 0.041126 2 N s 45 -0.028199 2 N py
188 0.025439 7 C s
Vector 5 Occ=2.000000D+00 E=-1.902171D+01
MO Center= 2.0D+00, 6.8D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552701 14 O s 360 0.463202 14 O s
368 0.043375 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444369D+01
MO Center= 9.7D-01, -1.7D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559276 10 N s 263 0.457650 10 N s
271 0.051639 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443769D+01
MO Center= -1.8D+00, 6.4D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559273 2 N s 31 0.457693 2 N s
39 0.050801 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013814D+01
MO Center= 1.1D+00, 7.7D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565268 7 C s 176 0.452867 7 C s
184 0.058252 7 C s 180 0.032394 7 C s
Vector 9 Occ=2.000000D+00 E=-1.012063D+01
MO Center= 5.6D-01, -5.1D-01, 6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565199 8 C s 205 0.452518 8 C s
213 0.072410 8 C s 209 0.030116 8 C s
Vector 10 Occ=2.000000D+00 E=-1.011145D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565159 4 C s 89 0.452541 4 C s
97 0.075803 4 C s 43 -0.034802 2 N s
93 0.030503 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008986D+01
MO Center= -4.1D-01, -5.6D-01, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565089 9 C s 234 0.452549 9 C s
238 0.045553 9 C s 155 0.026621 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005640D+01
MO Center= -2.4D-01, 1.9D+00, -4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565178 5 C s 118 0.452851 5 C s
126 0.051488 5 C s 122 0.036256 5 C s
Vector 13 Occ=2.000000D+00 E=-9.997503D+00
MO Center= 7.1D-01, 2.0D+00, 5.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565160 6 C s 147 0.453188 6 C s
151 0.042065 6 C s 155 0.032984 6 C s
242 0.029559 9 C s
Vector 14 Occ=2.000000D+00 E=-1.111391D+00
MO Center= 1.0D+00, -2.0D+00, 1.3D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.383492 10 N s 335 0.297089 13 O s
296 0.229277 11 O s 339 0.186259 13 O s
271 0.170591 10 N s 263 -0.136769 10 N s
300 0.120809 11 O s 331 -0.102493 13 O s
275 0.091321 10 N s 262 -0.090456 10 N s
Vector 15 Occ=2.000000D+00 E=-1.109724D+00
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390934 2 N s 6 0.267297 1 O s
64 0.265279 3 O s 68 0.156624 3 O s
10 0.155335 1 O s 39 0.153277 2 N s
31 -0.139082 2 N s 43 0.099803 2 N s
30 -0.092104 2 N s 2 -0.091593 1 O s
Vector 16 Occ=2.000000D+00 E=-9.572700D-01
MO Center= 1.5D+00, -5.0D-01, 1.7D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.371734 14 O s 368 0.239476 14 O s
296 0.233264 11 O s 335 -0.224080 13 O s
339 -0.173037 13 O s 300 0.159388 11 O s
180 0.139852 7 C s 360 -0.125602 14 O s
359 -0.081338 14 O s 269 0.080036 10 N py
Vector 17 Occ=2.000000D+00 E=-9.351483D-01
MO Center= -2.0D+00, 6.4D-01, -2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.357561 1 O s 64 -0.357451 3 O s
68 -0.265929 3 O s 10 0.263479 1 O s
37 0.207150 2 N py 33 0.145230 2 N py
2 -0.122210 1 O s 60 0.122414 3 O s
1 -0.079160 1 O s 59 0.079288 3 O s
Vector 18 Occ=2.000000D+00 E=-9.176876D-01
MO Center= 1.5D+00, -8.6D-01, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.329755 11 O s 364 -0.327173 14 O s
300 0.233776 11 O s 335 -0.230121 13 O s
368 -0.220554 14 O s 339 -0.176509 13 O s
292 -0.111252 11 O s 360 0.110851 14 O s
180 -0.106590 7 C s 268 0.092736 10 N px
Vector 19 Occ=2.000000D+00 E=-7.700655D-01
MO Center= 9.1D-02, -2.5D-01, 1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.272657 8 C s 238 0.231695 9 C s
93 0.219187 4 C s 122 0.118911 5 C s
335 -0.115773 13 O s 267 0.113098 10 N s
269 0.109057 10 N py 213 0.103425 8 C s
205 -0.102729 8 C s 296 -0.099755 11 O s
Vector 20 Occ=2.000000D+00 E=-7.190376D-01
MO Center= -1.6D-01, -2.0D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.267551 4 C s 209 -0.194169 8 C s
267 -0.173954 10 N s 296 0.142903 11 O s
269 -0.134578 10 N py 335 0.133123 13 O s
43 -0.131752 2 N s 122 0.131288 5 C s
275 0.127582 10 N s 300 0.119438 11 O s
Vector 21 Occ=2.000000D+00 E=-6.428836D-01
MO Center= -2.8D-02, 9.2D-01, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.253584 6 C s 122 0.207604 5 C s
180 0.206575 7 C s 35 -0.160599 2 N s
64 0.120918 3 O s 68 0.107259 3 O s
6 0.101838 1 O s 39 -0.100758 2 N s
155 0.097564 6 C s 364 -0.093916 14 O s
Vector 22 Occ=2.000000D+00 E=-6.042315D-01
MO Center= -1.9D-01, -7.4D-02, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.327918 9 C s 267 -0.187784 10 N s
122 -0.157560 5 C s 35 -0.147471 2 N s
242 0.132298 9 C s 296 0.130830 11 O s
6 0.120551 1 O s 234 -0.119631 9 C s
300 0.116245 11 O s 10 0.107749 1 O s
Vector 23 Occ=2.000000D+00 E=-5.462072D-01
MO Center= 1.8D-01, 7.8D-01, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.292339 7 C s 122 -0.254802 5 C s
35 0.179458 2 N s 126 -0.137449 5 C s
364 -0.135290 14 O s 64 -0.127588 3 O s
68 -0.128020 3 O s 211 0.110710 8 C py
368 -0.101648 14 O s 176 -0.099632 7 C s
Vector 24 Occ=2.000000D+00 E=-5.112326D-01
MO Center= 9.9D-01, -1.0D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.222300 10 N s 335 -0.191624 13 O s
339 -0.188697 13 O s 130 -0.183249 5 C s
188 0.159711 7 C s 300 -0.157501 11 O s
209 -0.154557 8 C s 296 -0.152956 11 O s
271 0.130871 10 N s 190 0.126984 7 C py
Vector 25 Occ=2.000000D+00 E=-4.712417D-01
MO Center= -1.9D-01, 2.6D-01, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.227375 6 C s 68 -0.170212 3 O s
35 0.169058 2 N s 64 -0.161240 3 O s
93 -0.153365 4 C s 182 0.145504 7 C py
10 -0.127560 1 O s 6 -0.120880 1 O s
238 0.112825 9 C s 211 -0.109772 8 C py
Vector 26 Occ=2.000000D+00 E=-4.487644D-01
MO Center= -8.2D-01, 2.2D-01, -9.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.196754 1 O s 6 0.178740 1 O s
68 0.150220 3 O s 8 0.148587 1 O py
66 -0.137580 3 O py 35 -0.134766 2 N s
64 0.131704 3 O s 38 0.130783 2 N pz
151 0.130108 6 C s 36 0.121604 2 N px
Vector 27 Occ=2.000000D+00 E=-4.258242D-01
MO Center= 8.5D-01, -1.7D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.234116 10 N px 270 -0.220183 10 N pz
264 0.153229 10 N px 272 0.150599 10 N px
266 -0.144112 10 N pz 274 -0.141602 10 N pz
336 0.131910 13 O px 338 -0.123907 13 O pz
297 0.111328 11 O px 299 -0.104683 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.201828D-01
MO Center= -1.9D-01, -4.0D-02, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.153230 3 O s 300 0.137940 11 O s
37 0.133524 2 N py 296 0.133607 11 O s
64 0.132826 3 O s 10 -0.131923 1 O s
95 0.124506 4 C py 45 -0.119082 2 N py
130 -0.117781 5 C s 6 -0.115214 1 O s
Vector 29 Occ=2.000000D+00 E=-4.181234D-01
MO Center= -1.7D+00, 5.1D-01, -1.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.238125 2 N px 38 -0.223975 2 N pz
32 0.155978 2 N px 40 0.152324 2 N px
34 -0.146707 2 N pz 42 -0.143242 2 N pz
7 0.127982 1 O px 65 0.127682 3 O px
9 -0.120518 1 O pz 67 -0.119964 3 O pz
Vector 30 Occ=2.000000D+00 E=-4.146251D-01
MO Center= 5.0D-01, -1.4D+00, 6.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.265101 13 O s 337 -0.208885 13 O py
335 0.206467 13 O s 269 0.168519 10 N py
333 -0.147593 13 O py 341 -0.133001 13 O py
265 0.110050 10 N py 130 0.098715 5 C s
122 0.094994 5 C s 268 0.092753 10 N px
Vector 31 Occ=2.000000D+00 E=-3.964153D-01
MO Center= -3.1D-01, 2.6D-02, -3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.181609 3 O s 37 0.169008 2 N py
66 -0.154685 3 O py 300 -0.145423 11 O s
64 0.143115 3 O s 10 -0.133453 1 O s
296 -0.134070 11 O s 33 0.110176 2 N py
62 -0.109092 3 O py 367 0.106324 14 O pz
Vector 32 Occ=2.000000D+00 E=-3.911545D-01
MO Center= -5.9D-01, 5.5D-01, -6.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.173158 4 C s 37 0.134552 2 N py
8 -0.131857 1 O py 10 -0.128694 1 O s
124 -0.119707 5 C py 240 0.120003 9 C py
389 -0.113153 15 H s 68 0.109707 3 O s
209 -0.109246 8 C s 6 -0.098166 1 O s
Vector 33 Occ=2.000000D+00 E=-3.630131D-01
MO Center= 3.4D-01, -1.0D-01, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.143621 14 O s 364 0.132946 14 O s
241 0.124600 9 C pz 239 0.122085 9 C px
182 0.116981 7 C py 399 -0.110771 16 H s
337 -0.106733 13 O py 209 0.103653 8 C s
366 0.100291 14 O py 212 -0.095721 8 C pz
Vector 34 Occ=2.000000D+00 E=-3.054373D-01
MO Center= -6.1D-02, 5.2D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.190622 4 C py 240 -0.179280 9 C py
124 -0.146473 5 C py 91 0.132226 4 C py
236 -0.127152 9 C py 399 0.118837 16 H s
99 0.112090 4 C py 180 0.112452 7 C s
120 -0.105592 5 C py 398 0.106023 16 H s
Vector 35 Occ=2.000000D+00 E=-2.935098D-01
MO Center= 1.2D+00, 4.3D-01, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.199484 14 O px 367 -0.187530 14 O pz
369 0.174070 14 O px 371 -0.163711 14 O pz
181 0.156703 7 C px 183 -0.148041 7 C pz
361 0.135777 14 O px 363 -0.127637 14 O pz
177 0.102198 7 C px 179 -0.096551 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.675359D-01
MO Center= 1.3D+00, -2.7D-01, 1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.207855 11 O py 302 0.185779 11 O py
368 -0.166426 14 O s 275 -0.154810 10 N s
365 -0.147397 14 O px 367 -0.144085 14 O pz
294 0.143259 11 O py 130 0.142106 5 C s
366 -0.129598 14 O py 188 -0.124966 7 C s
Vector 37 Occ=2.000000D+00 E=-2.598678D-01
MO Center= 1.1D-01, 1.3D+00, -9.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.179618 5 C py 389 0.178552 15 H s
388 0.141912 15 H s 298 0.139434 11 O py
125 -0.134461 5 C pz 120 0.124909 5 C py
302 0.121800 11 O py 154 0.112522 6 C pz
123 -0.110439 5 C px 95 -0.109242 4 C py
Vector 38 Occ=2.000000D+00 E=-2.370199D-01
MO Center= 3.4D-01, -1.8D-02, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.135986 9 C px 94 0.134940 4 C px
365 -0.133303 14 O px 241 -0.127861 9 C pz
96 -0.126867 4 C pz 367 0.125745 14 O pz
297 -0.123980 11 O px 369 -0.119391 14 O px
299 0.116564 11 O pz 301 -0.114504 11 O px
Vector 39 Occ=2.000000D+00 E=-2.140070D-01
MO Center= 1.1D+00, -1.7D+00, 1.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.226295 11 O px 299 -0.211770 11 O pz
301 0.211028 11 O px 303 -0.197564 11 O pz
336 -0.196947 13 O px 338 0.187894 13 O pz
340 -0.177461 13 O px 342 0.169410 13 O pz
293 0.155576 11 O px 295 -0.145568 11 O pz
Vector 40 Occ=2.000000D+00 E=-2.115505D-01
MO Center= 1.8D-01, -1.5D+00, 3.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 0.218688 13 O pz 342 0.203660 13 O pz
336 0.192953 13 O px 340 0.180149 13 O px
337 -0.170614 13 O py 334 0.152890 13 O pz
341 -0.153002 13 O py 332 0.134987 13 O px
333 -0.117919 13 O py 67 -0.104707 3 O pz
Vector 41 Occ=2.000000D+00 E=-2.047366D-01
MO Center= -1.4D+00, -1.1D-01, -1.5D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.192099 2 N s 67 -0.190571 3 O pz
65 -0.174344 3 O px 71 -0.174855 3 O pz
9 -0.171316 1 O pz 7 -0.164083 1 O px
69 -0.158914 3 O px 13 -0.152611 1 O pz
11 -0.147740 1 O px 63 -0.134310 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.041234D-01
MO Center= -2.2D+00, 6.1D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232644 3 O px 7 0.225686 1 O px
67 0.218579 3 O pz 9 -0.212399 1 O pz
69 -0.211752 3 O px 11 0.204661 1 O px
71 0.198931 3 O pz 13 -0.192601 1 O pz
61 -0.159845 3 O px 3 0.154961 1 O px
Vector 43 Occ=2.000000D+00 E=-1.837695D-01
MO Center= -1.0D+00, 3.5D-01, -1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.253501 5 C s 188 -0.242650 7 C s
133 0.186514 5 C pz 131 0.185295 5 C px
159 -0.183368 6 C s 8 -0.180347 1 O py
298 0.174626 11 O py 66 -0.173254 3 O py
7 -0.170537 1 O px 101 0.169523 4 C s
Vector 44 Occ=2.000000D+00 E=-1.746023D-01
MO Center= 4.6D-01, -1.4D-01, 5.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.238350 14 O py 298 0.234987 11 O py
302 0.207864 11 O py 370 0.191549 14 O py
188 0.182510 7 C s 130 -0.172644 5 C s
362 0.165389 14 O py 294 0.162219 11 O py
133 -0.140720 5 C pz 131 -0.138113 5 C px
Vector 45 Occ=2.000000D+00 E=-1.500197D-01
MO Center= 1.8D-01, 1.7D-01, 1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.174059 8 C px 212 -0.163717 8 C pz
214 0.154724 8 C px 216 -0.145730 8 C pz
123 -0.144403 5 C px 125 0.135935 5 C pz
127 -0.115432 5 C px 206 0.113617 8 C px
336 -0.110909 13 O px 129 0.108738 5 C pz
Vector 46 Occ=2.000000D+00 E=-1.100858D-01
MO Center= 3.7D-01, 7.9D-01, 3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.139793 14 O px 152 0.138865 6 C px
369 -0.136484 14 O px 367 0.131755 14 O pz
154 -0.130576 6 C pz 371 0.128594 14 O pz
239 -0.113258 9 C px 156 0.110892 6 C px
94 -0.107143 4 C px 241 0.106423 9 C pz
Vector 47 Occ=2.000000D+00 E=-5.208911D-02
MO Center= 7.6D-01, 2.2D+00, 6.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.350300 6 C s 153 0.264982 6 C py
151 0.246547 6 C s 157 0.229202 6 C py
149 0.187897 6 C py 152 0.109845 6 C px
122 -0.107660 5 C s 180 -0.105315 7 C s
159 0.097014 6 C s 390 -0.095493 15 H s
Vector 48 Occ=0.000000D+00 E= 1.132644D-03
MO Center= 1.3D-01, -9.2D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.223905 10 N px 274 -0.210568 10 N pz
268 0.200931 10 N px 270 -0.188959 10 N pz
340 -0.154965 13 O px 342 0.145714 13 O pz
336 -0.140225 13 O px 301 -0.136328 11 O px
264 0.134113 10 N px 243 -0.133257 9 C px
Vector 49 Occ=0.000000D+00 E= 3.003153D-02
MO Center= -7.6D-01, 5.0D-01, -8.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.236560 2 N px 42 -0.222467 2 N pz
36 0.203150 2 N px 38 -0.191080 2 N pz
185 0.156059 7 C px 69 -0.152303 3 O px
11 -0.147426 1 O px 187 -0.146886 7 C pz
71 0.143255 3 O pz 13 0.138642 1 O pz
Vector 50 Occ=0.000000D+00 E= 1.042355D-01
MO Center= -3.9D-01, -1.2D+00, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.726059 16 H s 248 3.600282 9 C py
275 -3.084615 10 N s 219 -2.637465 8 C py
43 -2.474335 2 N s 130 -1.967602 5 C s
391 1.751922 15 H s 247 1.699647 9 C px
104 -1.507485 4 C pz 102 -1.481119 4 C px
Vector 51 Occ=0.000000D+00 E= 1.183657D-01
MO Center= 8.7D-02, 2.0D+00, -1.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.433056 15 H s 133 5.699605 5 C pz
131 5.093180 5 C px 188 -4.458962 7 C s
159 -4.082429 6 C s 130 3.784447 5 C s
190 -3.694318 7 C py 101 3.128611 4 C s
132 -3.023785 5 C py 323 -2.494896 12 H s
Vector 52 Occ=0.000000D+00 E= 1.251710D-01
MO Center= 6.6D-01, -5.3D-01, 7.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.944100 16 H s 391 -3.756200 15 H s
248 3.464533 9 C py 323 -2.485382 12 H s
133 -2.417957 5 C pz 188 2.394540 7 C s
131 -2.095463 5 C px 132 2.003244 5 C py
130 -1.934687 5 C s 190 1.900246 7 C py
Vector 53 Occ=0.000000D+00 E= 1.263171D-01
MO Center= 3.4D-01, 3.2D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.598983 8 C px 220 -0.567769 8 C pz
247 -0.510184 9 C px 249 0.474251 9 C pz
160 -0.302003 6 C px 131 0.294974 5 C px
162 0.289589 6 C pz 214 0.289652 8 C px
216 -0.274630 8 C pz 133 -0.270945 5 C pz
Vector 54 Occ=0.000000D+00 E= 1.370442D-01
MO Center= -1.5D-01, 6.2D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.859630 4 C px 104 -0.797659 4 C pz
247 -0.517560 9 C px 249 0.480990 9 C pz
131 -0.452550 5 C px 133 0.414242 5 C pz
44 -0.319208 2 N px 46 0.298602 2 N pz
98 0.299902 4 C px 185 0.288922 7 C px
Vector 55 Occ=0.000000D+00 E= 1.525667D-01
MO Center= -1.7D-01, -8.1D-02, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.443465 2 N s 275 6.748369 10 N s
130 -5.271578 5 C s 101 -3.861818 4 C s
104 3.332113 4 C pz 246 -3.142621 9 C s
102 3.124911 4 C px 401 3.108637 16 H s
219 3.060390 8 C py 190 2.457090 7 C py
Vector 56 Occ=0.000000D+00 E= 1.571422D-01
MO Center= -2.2D-01, -2.7D-01, -2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.382114 10 N s 219 -5.030365 8 C py
104 4.978412 4 C pz 130 -4.946694 5 C s
188 4.418260 7 C s 102 4.389592 4 C px
43 4.302887 2 N s 159 4.251997 6 C s
220 4.254218 8 C pz 218 3.546217 8 C px
Vector 57 Occ=0.000000D+00 E= 1.681566D-01
MO Center= -1.5D-01, 2.9D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.394778 9 C px 249 -0.358853 9 C pz
189 0.230792 7 C px 191 -0.205755 7 C pz
243 -0.205013 9 C px 245 0.193854 9 C pz
102 0.180621 4 C px 104 -0.175909 4 C pz
220 -0.158277 8 C pz 218 0.150452 8 C px
Vector 58 Occ=0.000000D+00 E= 1.738004D-01
MO Center= 1.4D+00, 1.0D+00, 1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.890989 5 C s 159 -4.061789 6 C s
191 3.597723 7 C pz 188 -3.318114 7 C s
219 3.302719 8 C py 190 -3.210223 7 C py
103 3.126026 4 C py 189 3.101444 7 C px
372 -2.764651 14 O s 14 2.742324 1 O s
Vector 59 Occ=0.000000D+00 E= 1.973353D-01
MO Center= 2.5D-01, 4.2D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.141919 8 C px 220 -1.080302 8 C pz
102 -0.611403 4 C px 247 -0.564735 9 C px
104 0.556026 4 C pz 249 0.538134 9 C pz
189 0.524202 7 C px 191 -0.496928 7 C pz
276 -0.481654 10 N px 278 0.456962 10 N pz
Vector 60 Occ=0.000000D+00 E= 1.995531D-01
MO Center= 1.4D-01, 9.3D-01, 5.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.055544 9 C px 249 -0.994056 9 C pz
102 -0.684256 4 C px 104 0.634660 4 C pz
160 -0.597858 6 C px 162 0.567475 6 C pz
218 0.244486 8 C px 220 -0.233130 8 C pz
276 -0.224993 10 N px 189 -0.209839 7 C px
Vector 61 Occ=0.000000D+00 E= 2.012730D-01
MO Center= -3.4D-01, 4.9D-01, -4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.148897 2 N s 130 4.891981 5 C s
72 -3.918696 3 O s 343 -3.906785 13 O s
14 -3.781221 1 O s 101 3.461589 4 C s
190 -3.389486 7 C py 277 -3.159265 10 N py
275 3.087008 10 N s 401 -2.936815 16 H s
Vector 62 Occ=0.000000D+00 E= 2.074607D-01
MO Center= 3.3D-01, 1.4D+00, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.537008 10 N s 130 8.418833 5 C s
43 -7.410922 2 N s 159 -5.358202 6 C s
219 5.277781 8 C py 101 5.162569 4 C s
188 -5.122965 7 C s 190 -4.967612 7 C py
343 -4.534250 13 O s 103 4.449505 4 C py
Vector 63 Occ=0.000000D+00 E= 2.107614D-01
MO Center= -1.9D-01, -9.2D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.117706 2 N s 104 6.182586 4 C pz
102 5.444624 4 C px 275 -5.428955 10 N s
159 4.981434 6 C s 220 4.812863 8 C pz
133 -4.761983 5 C pz 131 -4.420585 5 C px
218 4.384400 8 C px 188 4.358766 7 C s
Vector 64 Occ=0.000000D+00 E= 2.184267D-01
MO Center= -8.6D-01, -1.2D+00, -8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 9.154792 9 C py 275 -8.642520 10 N s
130 -7.750451 5 C s 401 7.192854 16 H s
219 -6.725535 8 C py 159 5.670406 6 C s
101 -5.301562 4 C s 103 -5.127194 4 C py
220 4.943205 8 C pz 188 4.471587 7 C s
Vector 65 Occ=0.000000D+00 E= 2.329675D-01
MO Center= -2.6D-01, 2.0D+00, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.854017 7 C s 133 11.079724 5 C pz
131 10.163181 5 C px 130 9.760231 5 C s
159 -8.775335 6 C s 190 -8.487928 7 C py
391 7.959446 15 H s 101 7.296135 4 C s
43 -6.608493 2 N s 162 5.767245 6 C pz
Vector 66 Occ=0.000000D+00 E= 2.402603D-01
MO Center= 5.9D-02, 8.2D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -2.431329 8 C px 102 2.374013 4 C px
189 2.373656 7 C px 220 2.288966 8 C pz
104 -2.227448 4 C pz 191 -2.238008 7 C pz
131 -1.780411 5 C px 133 1.673068 5 C pz
44 -0.556749 2 N px 276 0.543491 10 N px
Vector 67 Occ=0.000000D+00 E= 2.434223D-01
MO Center= 7.6D-02, 1.1D+00, -2.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 9.185401 5 C pz 131 8.143084 5 C px
275 8.179957 10 N s 391 7.705095 15 H s
159 -6.435523 6 C s 43 -6.006406 2 N s
188 -6.009906 7 C s 103 5.819086 4 C py
132 -5.590428 5 C py 130 5.483299 5 C s
Vector 68 Occ=0.000000D+00 E= 2.462209D-01
MO Center= 1.3D-01, 6.9D-01, 7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.771787 9 C px 249 -2.617202 9 C pz
218 -2.249089 8 C px 220 2.110939 8 C pz
102 -1.961798 4 C px 104 1.858280 4 C pz
160 1.174232 6 C px 162 -1.086141 6 C pz
276 0.375417 10 N px 278 -0.350254 10 N pz
Vector 69 Occ=0.000000D+00 E= 2.513010D-01
MO Center= -4.0D-01, -1.1D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.774086 10 N s 130 6.690569 5 C s
401 -6.546446 16 H s 343 -6.298347 13 O s
159 -5.893247 6 C s 248 -4.719937 9 C py
72 -4.311464 3 O s 219 4.209748 8 C py
190 -4.056941 7 C py 101 4.007731 4 C s
Vector 70 Occ=0.000000D+00 E= 2.562226D-01
MO Center= 7.5D-01, 3.9D-01, 7.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.260737 5 C s 188 -10.059877 7 C s
43 -9.035091 2 N s 159 -7.384064 6 C s
101 6.783334 4 C s 162 6.566533 6 C pz
132 6.385956 5 C py 160 5.716354 6 C px
304 -5.418894 11 O s 131 5.265618 5 C px
Vector 71 Occ=0.000000D+00 E= 2.594162D-01
MO Center= 5.5D-01, 1.0D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.068867 2 N s 104 5.740945 4 C pz
102 5.398706 4 C px 249 -4.762770 9 C pz
247 -4.700164 9 C px 188 -3.639454 7 C s
162 3.392016 6 C pz 191 -3.096744 7 C pz
401 -3.088039 16 H s 160 3.060222 6 C px
Vector 72 Occ=0.000000D+00 E= 2.653604D-01
MO Center= 4.2D-01, 1.0D+00, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.589613 8 C px 189 -5.403635 7 C px
102 5.244738 4 C px 220 -5.222843 8 C pz
191 5.061810 7 C pz 104 -4.888192 4 C pz
247 -4.711384 9 C px 131 -4.564144 5 C px
160 4.411204 6 C px 249 4.409142 9 C pz
Vector 73 Occ=0.000000D+00 E= 2.690256D-01
MO Center= 1.4D-01, -1.7D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.642849 10 N s 43 15.445517 2 N s
219 10.326297 8 C py 130 -8.129143 5 C s
133 -6.308725 5 C pz 104 5.984737 4 C pz
131 -5.902647 5 C px 188 5.660612 7 C s
102 5.607788 4 C px 304 -5.252075 11 O s
Vector 74 Occ=0.000000D+00 E= 2.752398D-01
MO Center= -1.5D-01, 7.2D-02, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.231152 2 N s 190 6.603265 7 C py
72 -5.853469 3 O s 45 -5.263478 2 N py
249 4.629020 9 C pz 247 4.328412 9 C px
277 4.046043 10 N py 218 -3.819686 8 C px
220 -3.812599 8 C pz 130 -3.565407 5 C s
Vector 75 Occ=0.000000D+00 E= 2.784853D-01
MO Center= -1.8D-01, -1.7D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.826078 4 C px 104 -2.589087 4 C pz
218 2.427000 8 C px 220 -2.242296 8 C pz
247 -1.900163 9 C px 249 1.782989 9 C pz
131 -1.553843 5 C px 133 1.368191 5 C pz
44 -1.173642 2 N px 189 -1.148457 7 C px
Vector 76 Occ=0.000000D+00 E= 2.845884D-01
MO Center= -3.7D-01, 3.0D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -10.937833 4 C py 45 10.767021 2 N py
130 -10.347603 5 C s 248 8.479042 9 C py
14 -8.066529 1 O s 72 7.183537 3 O s
188 6.135140 7 C s 275 5.838786 10 N s
190 5.768851 7 C py 162 -4.628777 6 C pz
Vector 77 Occ=0.000000D+00 E= 2.905158D-01
MO Center= 1.7D-01, -3.1D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.068815 2 N s 104 9.276427 4 C pz
275 -9.216785 10 N s 304 9.083480 11 O s
102 8.435066 4 C px 220 7.839182 8 C pz
218 6.839269 8 C px 133 -6.364823 5 C pz
278 -6.250408 10 N pz 131 -6.189689 5 C px
Vector 78 Occ=0.000000D+00 E= 2.986499D-01
MO Center= -2.6D-01, 4.4D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.468964 8 C py 43 -8.105792 2 N s
190 -7.515995 7 C py 275 7.540846 10 N s
343 -6.604930 13 O s 159 -6.078025 6 C s
104 -5.874944 4 C pz 102 -5.090077 4 C px
103 4.943763 4 C py 14 4.489935 1 O s
Vector 79 Occ=0.000000D+00 E= 3.058905D-01
MO Center= 1.6D-01, 1.2D+00, 4.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.524941 6 C px 133 2.504924 5 C pz
131 -2.122357 5 C px 104 -1.942612 4 C pz
162 -1.814993 6 C pz 247 -1.772194 9 C px
249 1.658054 9 C pz 102 1.615582 4 C px
189 -1.430046 7 C px 220 -1.380218 8 C pz
Vector 80 Occ=0.000000D+00 E= 3.068700D-01
MO Center= 1.1D-01, 5.8D-01, 7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.781336 5 C s 188 -20.352475 7 C s
43 -18.182962 2 N s 159 -16.796808 6 C s
162 16.078700 6 C pz 101 14.189323 4 C s
160 14.209782 6 C px 190 -13.908572 7 C py
131 13.813971 5 C px 132 13.430312 5 C py
Vector 81 Occ=0.000000D+00 E= 3.210165D-01
MO Center= -4.8D-01, 2.3D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.687554 7 C s 130 17.458212 5 C s
159 -12.491794 6 C s 43 12.318768 2 N s
162 11.071734 6 C pz 190 -11.063594 7 C py
160 9.895495 6 C px 101 9.574973 4 C s
131 9.216061 5 C px 133 9.128093 5 C pz
Vector 82 Occ=0.000000D+00 E= 3.227602D-01
MO Center= 6.4D-01, -4.3D-02, 6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.143857 6 C s 188 17.615441 7 C s
130 -15.333843 5 C s 275 -15.244123 10 N s
133 -11.067578 5 C pz 131 -10.846210 5 C px
101 -10.332891 4 C s 190 9.793561 7 C py
103 -8.256478 4 C py 219 -8.033599 8 C py
Vector 83 Occ=0.000000D+00 E= 3.269507D-01
MO Center= 4.6D-02, -2.7D-01, 7.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.936159 4 C px 305 0.885886 11 O px
104 -0.845304 4 C pz 307 -0.838152 11 O pz
189 -0.828368 7 C px 191 0.763243 7 C pz
15 -0.647023 1 O px 17 0.604319 1 O pz
160 0.510547 6 C px 44 -0.499022 2 N px
Vector 84 Occ=0.000000D+00 E= 3.385597D-01
MO Center= -3.2D-01, -9.1D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.306522 4 C px 218 -3.314377 8 C px
220 3.150638 8 C pz 104 -3.113627 4 C pz
189 1.762838 7 C px 191 -1.664850 7 C pz
131 -1.547219 5 C px 133 1.427754 5 C pz
44 -1.184533 2 N px 46 1.089859 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.389963D-01
MO Center= 1.0D+00, 6.8D-01, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 45.223080 5 C s 188 -39.831333 7 C s
162 26.954132 6 C pz 190 -26.415848 7 C py
101 26.140080 4 C s 159 -25.430856 6 C s
160 24.009647 6 C px 131 23.572131 5 C px
133 23.442718 5 C pz 132 16.979432 5 C py
Vector 86 Occ=0.000000D+00 E= 3.426633D-01
MO Center= -2.4D-01, 6.1D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 31.613103 7 C s 130 -28.086208 5 C s
159 21.937305 6 C s 131 -19.695175 5 C px
133 -19.577723 5 C pz 162 -18.010074 6 C pz
101 -15.840321 4 C s 160 -15.721145 6 C px
132 -14.565454 5 C py 161 13.549741 6 C py
Vector 87 Occ=0.000000D+00 E= 3.484311D-01
MO Center= 3.8D-01, -3.9D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.603060 5 C s 188 -20.525862 7 C s
159 -14.865922 6 C s 101 13.742841 4 C s
131 13.760102 5 C px 162 13.606687 6 C pz
133 13.448997 5 C pz 132 12.568191 5 C py
160 11.949897 6 C px 190 -11.813851 7 C py
Vector 88 Occ=0.000000D+00 E= 3.616096D-01
MO Center= -1.1D-01, -5.8D-02, -1.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.356628 5 C s 188 -18.990683 7 C s
190 -14.287677 7 C py 101 13.264089 4 C s
162 13.270314 6 C pz 159 -13.012636 6 C s
131 12.365258 5 C px 133 12.422716 5 C pz
160 11.824832 6 C px 132 7.652406 5 C py
Vector 89 Occ=0.000000D+00 E= 3.691936D-01
MO Center= -5.6D-01, -4.1D-01, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.370131 7 C px 191 -2.202129 7 C pz
160 -1.976988 6 C px 162 1.821394 6 C pz
131 1.323720 5 C px 133 -1.251513 5 C pz
247 -1.123443 9 C px 73 1.075991 3 O px
249 1.015421 9 C pz 75 -1.008212 3 O pz
Vector 90 Occ=0.000000D+00 E= 3.769524D-01
MO Center= -6.6D-02, -3.5D-01, -3.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.811875 5 C py 401 5.605627 16 H s
162 5.115437 6 C pz 248 4.916994 9 C py
43 4.468705 2 N s 160 4.454736 6 C px
188 -4.422069 7 C s 247 4.265298 9 C px
191 -4.084521 7 C pz 249 4.073877 9 C pz
Vector 91 Occ=0.000000D+00 E= 3.816798D-01
MO Center= -2.1D-01, 4.3D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.244458 5 C s 188 -16.216852 7 C s
101 12.946545 4 C s 132 11.939605 5 C py
159 -11.740059 6 C s 131 11.002398 5 C px
133 10.574558 5 C pz 190 -9.986190 7 C py
162 9.799656 6 C pz 160 8.541385 6 C px
Vector 92 Occ=0.000000D+00 E= 3.883722D-01
MO Center= -4.6D-01, -2.9D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.033340 5 C s 190 -9.351440 7 C py
248 -9.194392 9 C py 162 8.064709 6 C pz
160 7.389378 6 C px 103 7.269269 4 C py
188 -7.188580 7 C s 101 6.287306 4 C s
159 -5.807594 6 C s 219 5.582602 8 C py
Vector 93 Occ=0.000000D+00 E= 3.952070D-01
MO Center= 6.7D-01, -6.6D-01, 7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 3.896482 10 N px 278 -3.711303 10 N pz
218 -2.267506 8 C px 220 2.170617 8 C pz
305 -1.717114 11 O px 307 1.609552 11 O pz
344 -1.393196 13 O px 346 1.312397 13 O pz
44 1.129586 2 N px 46 -1.074769 2 N pz
Vector 94 Occ=0.000000D+00 E= 3.957052D-01
MO Center= -8.4D-01, 1.7D-01, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.938730 5 C s 45 13.086098 2 N py
188 -12.841554 7 C s 190 -12.119163 7 C py
133 11.178649 5 C pz 131 11.104956 5 C px
159 -10.965826 6 C s 101 9.945627 4 C s
162 9.137772 6 C pz 14 -8.333385 1 O s
Vector 95 Occ=0.000000D+00 E= 3.995966D-01
MO Center= 2.3D-01, 1.1D+00, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.077985 5 C s 188 -27.206426 7 C s
133 23.566801 5 C pz 131 22.305969 5 C px
159 -21.579916 6 C s 101 18.093679 4 C s
190 -16.935330 7 C py 103 14.670611 4 C py
162 13.457493 6 C pz 160 11.986989 6 C px
Vector 96 Occ=0.000000D+00 E= 4.050108D-01
MO Center= -3.4D-01, -2.7D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.041266 8 C px 220 -5.619452 8 C pz
276 -4.329795 10 N px 278 4.119071 10 N pz
44 4.043495 2 N px 46 -3.818648 2 N pz
189 -3.268276 7 C px 102 -3.031014 4 C px
191 2.994717 7 C pz 104 2.855426 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.082020D-01
MO Center= 1.5D+00, 1.2D-01, 1.5D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.861736 5 C s 188 -7.207559 7 C s
159 -6.698973 6 C s 184 -5.873681 7 C s
131 5.496226 5 C px 101 5.415740 4 C s
133 5.403590 5 C pz 304 5.201234 11 O s
191 4.810149 7 C pz 132 4.465878 5 C py
Vector 98 Occ=0.000000D+00 E= 4.186785D-01
MO Center= 1.1D-01, -2.9D-02, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.544894 5 C s 190 -12.110448 7 C py
219 9.938178 8 C py 159 -9.818243 6 C s
103 9.386621 4 C py 188 -8.770929 7 C s
162 8.382211 6 C pz 101 8.090799 4 C s
160 7.764421 6 C px 45 -7.277225 2 N py
Vector 99 Occ=0.000000D+00 E= 4.314896D-01
MO Center= 5.0D-01, -4.0D-01, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 -7.714296 12 H s 275 7.536335 10 N s
372 5.766948 14 O s 130 -5.264337 5 C s
343 -4.982722 13 O s 188 4.770299 7 C s
133 -4.407802 5 C pz 131 -4.331068 5 C px
190 3.648250 7 C py 45 -3.367785 2 N py
Vector 100 Occ=0.000000D+00 E= 4.323329D-01
MO Center= 3.3D-01, 3.0D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.776617 4 C px 104 -5.407269 4 C pz
189 -5.119422 7 C px 191 4.816674 7 C pz
218 4.822701 8 C px 220 -4.490980 8 C pz
44 -4.152253 2 N px 247 -4.113372 9 C px
46 3.899264 2 N pz 249 3.799226 9 C pz
Vector 101 Occ=0.000000D+00 E= 4.404104D-01
MO Center= 2.5D-01, -3.1D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 10.726260 9 C py 220 10.160254 8 C pz
218 9.162008 8 C px 188 8.548004 7 C s
278 -8.391366 10 N pz 133 -8.273527 5 C pz
249 -8.091444 9 C pz 103 -8.010536 4 C py
276 -7.889556 10 N px 131 -7.499397 5 C px
Vector 102 Occ=0.000000D+00 E= 4.487463D-01
MO Center= -5.6D-01, 1.2D-01, -6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.243390 5 C s 188 -24.607829 7 C s
190 -21.257550 7 C py 159 -20.759850 6 C s
131 19.769758 5 C px 133 19.570854 5 C pz
162 18.604510 6 C pz 101 17.437057 4 C s
160 16.530469 6 C px 132 15.329998 5 C py
Vector 103 Occ=0.000000D+00 E= 4.499186D-01
MO Center= 2.6D-02, 1.0D-01, 1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.405347 5 C py 130 10.796319 5 C s
159 -10.469616 6 C s 188 -10.462986 7 C s
322 -8.900338 12 H s 162 8.830507 6 C pz
45 8.330540 2 N py 101 8.216148 4 C s
275 7.925378 10 N s 160 7.692780 6 C px
Vector 104 Occ=0.000000D+00 E= 4.617229D-01
MO Center= 6.8D-01, 9.0D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.087185 5 C s 190 -12.835589 7 C py
188 -10.233427 7 C s 159 -10.123634 6 C s
103 8.782805 4 C py 277 -8.186744 10 N py
101 7.665125 4 C s 133 7.029741 5 C pz
219 6.947492 8 C py 131 6.647878 5 C px
Vector 105 Occ=0.000000D+00 E= 4.692748D-01
MO Center= -1.8D-03, -8.2D-01, 7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.658874 10 N s 188 8.194212 7 C s
277 -7.512821 10 N py 130 -7.414885 5 C s
219 7.128755 8 C py 304 -6.819812 11 O s
343 -6.779358 13 O s 213 6.262227 8 C s
278 4.361990 10 N pz 97 -4.242780 4 C s
Vector 106 Occ=0.000000D+00 E= 4.835840D-01
MO Center= -6.9D-01, 5.1D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 40.541716 5 C s 188 -39.362944 7 C s
133 28.323034 5 C pz 131 27.955477 5 C px
159 -27.797016 6 C s 101 24.117008 4 C s
190 -23.112873 7 C py 162 22.548930 6 C pz
160 19.961372 6 C px 103 15.638007 4 C py
Vector 107 Occ=0.000000D+00 E= 4.983226D-01
MO Center= -8.3D-01, 2.4D-01, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.104839 7 C s 43 19.800933 2 N s
130 18.663818 5 C s 133 13.885752 5 C pz
159 -13.954108 6 C s 131 13.341686 5 C px
101 11.635889 4 C s 14 -9.784488 1 O s
162 8.205047 6 C pz 190 -8.157127 7 C py
Vector 108 Occ=0.000000D+00 E= 5.013989D-01
MO Center= -1.3D-01, -8.2D-02, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.338410 2 N s 130 -10.396837 5 C s
188 9.708630 7 C s 249 9.257458 9 C pz
247 8.626970 9 C px 162 -7.700754 6 C pz
133 -7.256769 5 C pz 131 -7.100192 5 C px
72 -6.986185 3 O s 160 -6.708743 6 C px
Vector 109 Occ=0.000000D+00 E= 5.109834D-01
MO Center= 4.1D-01, -9.7D-01, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -12.455846 9 C py 219 12.360013 8 C py
104 -9.092744 4 C pz 102 -8.012287 4 C px
220 -7.836344 8 C pz 278 7.507827 10 N pz
276 6.820813 10 N px 304 -6.576692 11 O s
43 -6.227451 2 N s 218 -6.248409 8 C px
Vector 110 Occ=0.000000D+00 E= 5.199523D-01
MO Center= 6.9D-02, 8.8D-01, -1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.003096 7 C s 130 16.793138 5 C s
133 14.269407 5 C pz 159 -14.074554 6 C s
131 13.557809 5 C px 101 11.389524 4 C s
190 -10.713590 7 C py 162 7.303125 6 C pz
275 7.085091 10 N s 249 -6.745192 9 C pz
Vector 111 Occ=0.000000D+00 E= 5.237766D-01
MO Center= 2.7D-01, 2.8D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.195271 10 N s 130 9.131027 5 C s
43 -8.990713 2 N s 159 -8.313193 6 C s
188 -7.517181 7 C s 343 -7.138763 13 O s
101 5.871685 4 C s 190 -5.111993 7 C py
277 -4.841475 10 N py 14 4.710207 1 O s
Vector 112 Occ=0.000000D+00 E= 5.411193D-01
MO Center= 3.7D-01, -6.6D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 24.025252 10 N s 343 -13.211196 13 O s
219 9.939969 8 C py 159 -9.715019 6 C s
372 -9.006151 14 O s 304 -8.586654 11 O s
43 -8.265219 2 N s 322 7.879371 12 H s
133 7.123687 5 C pz 131 6.757847 5 C px
Vector 113 Occ=0.000000D+00 E= 5.528001D-01
MO Center= 4.2D-01, 3.5D-01, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.619557 5 C s 188 -18.297248 7 C s
159 -16.597111 6 C s 275 14.941488 10 N s
101 12.650916 4 C s 131 12.107271 5 C px
133 11.994786 5 C pz 162 11.635290 6 C pz
190 -11.225157 7 C py 160 10.424947 6 C px
Vector 114 Occ=0.000000D+00 E= 5.648691D-01
MO Center= -7.7D-02, 4.2D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.074526 2 N s 275 -18.190462 10 N s
343 8.675194 13 O s 104 8.130514 4 C pz
219 -8.094057 8 C py 242 7.928549 9 C s
102 7.669252 4 C px 304 7.429103 11 O s
72 -7.254102 3 O s 372 7.257546 14 O s
Vector 115 Occ=0.000000D+00 E= 5.762261D-01
MO Center= -3.9D-01, 2.9D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.222873 2 N s 130 -18.363469 5 C s
14 -15.297145 1 O s 188 14.108542 7 C s
275 13.855700 10 N s 190 11.480057 7 C py
133 -11.032339 5 C pz 131 -10.797244 5 C px
304 -10.842902 11 O s 101 -9.512387 4 C s
Vector 116 Occ=0.000000D+00 E= 5.824039D-01
MO Center= 8.9D-02, 2.7D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.538728 10 N s 43 10.982942 2 N s
155 -7.381027 6 C s 343 -6.321823 13 O s
242 -5.943958 9 C s 304 -5.458113 11 O s
72 -5.331818 3 O s 190 5.232337 7 C py
130 -4.847544 5 C s 213 -4.488081 8 C s
Vector 117 Occ=0.000000D+00 E= 5.940955D-01
MO Center= -1.1D+00, 2.8D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.689002 3 O s 45 20.084753 2 N py
14 -15.633050 1 O s 188 -13.828633 7 C s
43 -11.346307 2 N s 133 10.849918 5 C pz
131 10.772892 5 C px 159 -9.990053 6 C s
304 -9.328248 11 O s 242 8.188344 9 C s
Vector 118 Occ=0.000000D+00 E= 6.183839D-01
MO Center= 8.3D-01, -1.3D+00, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.623220 11 O s 343 -27.475862 13 O s
130 20.298740 5 C s 190 -19.084601 7 C py
276 -18.257631 10 N px 278 -18.005515 10 N pz
188 -16.324447 7 C s 162 15.716783 6 C pz
277 -14.926117 10 N py 160 14.120877 6 C px
Vector 119 Occ=0.000000D+00 E= 6.210596D-01
MO Center= 1.8D-01, 4.7D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.864216 4 C px 104 -1.695210 4 C pz
218 1.432213 8 C px 247 -1.363671 9 C px
220 -1.268106 8 C pz 249 1.141131 9 C pz
133 0.880365 5 C pz 44 -0.809907 2 N px
131 -0.795405 5 C px 46 0.761430 2 N pz
Vector 120 Occ=0.000000D+00 E= 6.366031D-01
MO Center= -5.0D-01, -6.2D-01, -4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.228138 9 C px 249 -2.070541 9 C pz
102 -2.007837 4 C px 104 1.874384 4 C pz
218 -1.855428 8 C px 220 1.737646 8 C pz
44 1.162873 2 N px 46 -1.099267 2 N pz
131 1.088080 5 C px 276 1.079796 10 N px
Vector 121 Occ=0.000000D+00 E= 6.401549D-01
MO Center= -5.7D-01, 8.4D-01, -6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.563537 1 O s 45 -18.629849 2 N py
72 -13.919486 3 O s 275 11.950260 10 N s
43 -11.474029 2 N s 304 -9.317149 11 O s
249 8.232784 9 C pz 126 8.098897 5 C s
104 -7.912697 4 C pz 219 7.349660 8 C py
Vector 122 Occ=0.000000D+00 E= 6.547719D-01
MO Center= -3.2D-01, 2.0D-01, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.828823 5 C s 188 -12.014131 7 C s
45 11.435524 2 N py 72 10.359567 3 O s
43 -9.601850 2 N s 132 9.588511 5 C py
97 8.900879 4 C s 159 -8.943148 6 C s
275 8.635218 10 N s 101 8.421626 4 C s
Vector 123 Occ=0.000000D+00 E= 6.622486D-01
MO Center= -2.9D-01, 1.3D+00, -4.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.382180 2 N s 155 11.992078 6 C s
104 8.202746 4 C pz 126 -8.079230 5 C s
102 7.550559 4 C px 97 -6.697438 4 C s
275 5.758672 10 N s 249 -4.272623 9 C pz
14 -3.827867 1 O s 247 -3.830857 9 C px
Vector 124 Occ=0.000000D+00 E= 6.648222D-01
MO Center= -2.1D-01, 1.7D+00, -3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.964052 5 C px 133 -0.905607 5 C pz
127 -0.763079 5 C px 129 0.724917 5 C pz
44 0.710601 2 N px 46 -0.672317 2 N pz
104 0.660967 4 C pz 102 -0.605057 4 C px
98 -0.469707 4 C px 100 0.456348 4 C pz
Vector 125 Occ=0.000000D+00 E= 6.719411D-01
MO Center= 4.7D-01, 3.2D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.387706 5 C s 304 11.000707 11 O s
188 -9.131133 7 C s 190 -8.843758 7 C py
184 8.740628 7 C s 278 -8.512421 10 N pz
276 -8.442972 10 N px 101 8.046468 4 C s
249 -7.398659 9 C pz 275 -7.001444 10 N s
Vector 126 Occ=0.000000D+00 E= 6.747941D-01
MO Center= 7.6D-01, 1.9D-01, 7.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.648464 9 C pz 220 0.644465 8 C pz
187 -0.635082 7 C pz 185 0.610690 7 C px
218 -0.607544 8 C px 189 0.584868 7 C px
247 0.566038 9 C px 243 -0.562582 9 C px
276 -0.552781 10 N px 245 0.518302 9 C pz
Vector 127 Occ=0.000000D+00 E= 6.828719D-01
MO Center= 8.1D-01, 6.0D-01, 8.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.741711 10 N s 213 -7.067735 8 C s
322 6.617798 12 H s 184 -6.324587 7 C s
219 6.336685 8 C py 155 6.044201 6 C s
343 -4.890315 13 O s 45 -4.751483 2 N py
159 -4.695939 6 C s 103 4.124744 4 C py
Vector 128 Occ=0.000000D+00 E= 7.146828D-01
MO Center= 3.9D-01, 6.1D-01, 4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.267912 5 C s 188 -2.192364 7 C s
133 1.995948 5 C pz 159 -1.721553 6 C s
160 1.725628 6 C px 213 -1.464562 8 C s
101 1.404818 4 C s 190 -1.258306 7 C py
275 1.226295 10 N s 132 1.043575 5 C py
Vector 129 Occ=0.000000D+00 E= 7.152555D-01
MO Center= 8.0D-01, 3.1D-01, 7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.584214 5 C s 188 -20.804590 7 C s
159 -16.309093 6 C s 131 13.745938 5 C px
213 -13.798410 8 C s 133 13.598987 5 C pz
101 13.340509 4 C s 162 12.950050 6 C pz
190 -11.780160 7 C py 275 11.535530 10 N s
Vector 130 Occ=0.000000D+00 E= 7.260532D-01
MO Center= 4.9D-01, 1.2D+00, 4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.522100 5 C s 132 6.759751 5 C py
190 -6.201306 7 C py 162 5.930411 6 C pz
277 -5.784371 10 N py 160 5.323661 6 C px
184 -5.191382 7 C s 219 5.166694 8 C py
372 4.767896 14 O s 159 -4.086019 6 C s
Vector 131 Occ=0.000000D+00 E= 7.316460D-01
MO Center= 3.6D-01, 2.9D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.307864 8 C px 216 -1.213601 8 C pz
276 -0.892736 10 N px 278 0.889449 10 N pz
185 -0.868938 7 C px 187 0.791562 7 C pz
131 -0.713423 5 C px 127 0.707499 5 C px
129 -0.673204 5 C pz 133 0.548072 5 C pz
Vector 132 Occ=0.000000D+00 E= 7.405764D-01
MO Center= -2.4D-01, 2.4D-01, -2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.767175 4 C s 43 14.673909 2 N s
155 -11.069183 6 C s 242 10.208399 9 C s
126 9.692690 5 C s 213 -7.516763 8 C s
130 -6.749649 5 C s 275 5.771967 10 N s
184 5.381145 7 C s 14 -4.877804 1 O s
Vector 133 Occ=0.000000D+00 E= 7.561964D-01
MO Center= -5.4D-02, 1.1D+00, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.130060 4 C px 100 -1.065430 4 C pz
243 -0.838831 9 C px 245 0.791332 9 C pz
185 0.763806 7 C px 187 -0.719193 7 C pz
156 -0.679019 6 C px 44 -0.628953 2 N px
158 0.625920 6 C pz 46 0.601949 2 N pz
Vector 134 Occ=0.000000D+00 E= 7.670987D-01
MO Center= 3.7D-01, -1.9D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.208842 5 C s 188 -9.547765 7 C s
190 -9.547326 7 C py 242 9.364548 9 C s
248 -9.404597 9 C py 159 -9.206982 6 C s
133 8.756522 5 C pz 131 8.260295 5 C px
101 7.954122 4 C s 219 7.881875 8 C py
Vector 135 Occ=0.000000D+00 E= 7.874977D-01
MO Center= -4.6D-01, 1.0D+00, -5.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.597151 4 C s 126 -14.637474 5 C s
43 -10.827774 2 N s 132 -8.641179 5 C py
275 7.385759 10 N s 390 5.785794 15 H s
213 -5.613748 8 C s 248 -5.305925 9 C py
391 4.778666 15 H s 133 4.685617 5 C pz
Vector 136 Occ=0.000000D+00 E= 7.944589D-01
MO Center= 6.1D-01, -9.9D-02, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.781607 7 C s 322 15.385291 12 H s
372 -12.442671 14 O s 155 -7.498148 6 C s
249 -6.214634 9 C pz 220 5.537459 8 C pz
247 -5.418454 9 C px 130 -5.318716 5 C s
188 5.239335 7 C s 104 5.065288 4 C pz
Vector 137 Occ=0.000000D+00 E= 7.946058D-01
MO Center= 1.3D-01, 5.1D-01, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.821059 7 C s 322 4.629023 12 H s
372 -3.751647 14 O s 247 -2.532378 9 C px
155 -2.310589 6 C s 162 -2.291506 6 C pz
102 2.221402 4 C px 218 2.202191 8 C px
131 -2.171822 5 C px 278 -1.889932 10 N pz
Vector 138 Occ=0.000000D+00 E= 7.997154D-01
MO Center= -9.3D-02, 7.4D-01, -1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.958430 7 C s 213 -13.269023 8 C s
155 -9.008492 6 C s 97 8.779678 4 C s
275 8.098403 10 N s 43 -5.912291 2 N s
133 -5.796518 5 C pz 131 -5.270793 5 C px
188 4.399424 7 C s 343 -4.407330 13 O s
Vector 139 Occ=0.000000D+00 E= 8.015001D-01
MO Center= 2.4D-01, 1.0D+00, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.970128 6 C px 156 -0.943146 6 C px
133 0.902956 5 C pz 158 0.891024 6 C pz
191 0.822312 7 C pz 162 -0.782507 6 C pz
185 0.766973 7 C px 189 -0.741235 7 C px
104 -0.685782 4 C pz 187 -0.627374 7 C pz
Vector 140 Occ=0.000000D+00 E= 8.465931D-01
MO Center= 3.0D-01, -8.2D-02, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.669467 7 C s 126 -8.585969 5 C s
130 7.973881 5 C s 188 -7.037695 7 C s
275 -6.105626 10 N s 155 -5.322924 6 C s
271 5.244909 10 N s 39 -4.725709 2 N s
162 4.362256 6 C pz 101 4.292170 4 C s
Vector 141 Occ=0.000000D+00 E= 8.494167D-01
MO Center= -1.0D+00, 4.7D-01, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.891648 8 C s 39 10.459566 2 N s
184 -7.478838 7 C s 242 -5.115968 9 C s
155 4.917508 6 C s 275 -4.785440 10 N s
322 -4.553593 12 H s 372 3.937792 14 O s
126 -3.691780 5 C s 35 -3.436003 2 N s
Vector 142 Occ=0.000000D+00 E= 8.636073D-01
MO Center= 2.8D-01, -3.7D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.437146 4 C s 271 8.325777 10 N s
43 -5.754031 2 N s 242 -5.667482 9 C s
244 -5.300327 9 C py 304 -4.597527 11 O s
372 -4.251058 14 O s 130 4.134322 5 C s
322 4.132744 12 H s 155 3.857710 6 C s
Vector 143 Occ=0.000000D+00 E= 8.774380D-01
MO Center= 1.7D-01, 7.1D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.258444 7 C s 213 -6.346120 8 C s
97 -5.461046 4 C s 242 -4.938402 9 C s
128 -4.265384 5 C py 215 -4.042287 8 C py
133 3.931205 5 C pz 188 -3.850046 7 C s
131 3.649793 5 C px 159 -3.646713 6 C s
Vector 144 Occ=0.000000D+00 E= 8.832623D-01
MO Center= 2.3D-01, 3.8D-01, 2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.276359 7 C px 218 -1.222021 8 C px
191 -1.206141 7 C pz 220 1.155462 8 C pz
276 1.087058 10 N px 278 -1.037356 10 N pz
102 -0.776758 4 C px 160 -0.754120 6 C px
243 0.748960 9 C px 104 0.744306 4 C pz
Vector 145 Occ=0.000000D+00 E= 8.920343D-01
MO Center= 2.8D-01, 1.3D+00, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.605197 6 C s 126 -19.004229 5 C s
184 -8.539581 7 C s 322 8.545814 12 H s
242 8.364691 9 C s 158 -5.425814 6 C pz
156 -5.340275 6 C px 372 -5.266555 14 O s
129 -5.058709 5 C pz 127 -4.758246 5 C px
Vector 146 Occ=0.000000D+00 E= 9.040220D-01
MO Center= 6.8D-02, 3.5D-01, 3.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.723003 5 C px 129 -0.687917 5 C pz
102 -0.638034 4 C px 104 0.607616 4 C pz
156 -0.607638 6 C px 158 0.571443 6 C pz
112 -0.566834 4 C dxy 44 0.535289 2 N px
46 -0.512290 2 N pz 115 0.503662 4 C dyz
Vector 147 Occ=0.000000D+00 E= 9.142063D-01
MO Center= 7.0D-01, 2.7D-01, 7.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.891006 8 C px 220 -0.845304 8 C pz
276 -0.811654 10 N px 278 0.770531 10 N pz
189 -0.663525 7 C px 102 -0.641494 4 C px
104 0.605680 4 C pz 191 0.606427 7 C pz
216 -0.541995 8 C pz 44 0.514429 2 N px
Vector 148 Occ=0.000000D+00 E= 9.237685D-01
MO Center= -1.3D-01, -1.2D-01, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 23.678826 9 C s 97 -21.004510 4 C s
213 -19.740260 8 C s 155 -15.230723 6 C s
126 14.849123 5 C s 184 12.737713 7 C s
271 7.201936 10 N s 244 5.162814 9 C py
304 -5.093883 11 O s 39 4.826869 2 N s
Vector 149 Occ=0.000000D+00 E= 9.398166D-01
MO Center= 2.1D-01, -6.7D-01, 2.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.094238 8 C px 220 -1.970230 8 C pz
276 -1.706535 10 N px 278 1.632161 10 N pz
272 1.263664 10 N px 274 -1.199027 10 N pz
189 -0.971061 7 C px 191 0.921074 7 C pz
247 -0.887496 9 C px 249 0.869486 9 C pz
Vector 150 Occ=0.000000D+00 E= 9.462510D-01
MO Center= -2.0D-03, 7.3D-01, -7.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.621613 4 C py 130 -9.178014 5 C s
126 -8.787112 5 C s 188 7.387250 7 C s
242 6.090873 9 C s 190 5.885364 7 C py
159 5.407011 6 C s 162 -5.348633 6 C pz
101 -5.240314 4 C s 128 5.229117 5 C py
Vector 151 Occ=0.000000D+00 E= 9.658183D-01
MO Center= 1.2D-03, 5.9D-01, -5.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.053941 9 C s 213 -13.358423 8 C s
99 12.259262 4 C py 186 -10.560643 7 C py
215 -8.754882 8 C py 184 7.450200 7 C s
244 6.450709 9 C py 97 -5.692500 4 C s
126 -4.488144 5 C s 127 4.390112 5 C px
Vector 152 Occ=0.000000D+00 E= 9.696193D-01
MO Center= -8.5D-01, 4.3D-01, -9.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -2.065982 4 C px 44 1.914439 2 N px
104 1.898782 4 C pz 46 -1.787607 2 N pz
218 1.641500 8 C px 220 -1.551914 8 C pz
276 -1.547021 10 N px 278 1.476801 10 N pz
40 -1.306731 2 N px 42 1.217299 2 N pz
Vector 153 Occ=0.000000D+00 E= 9.860465D-01
MO Center= 4.2D-01, -2.1D-01, 4.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.282990 8 C px 220 -1.165333 8 C pz
216 1.068892 8 C pz 214 -0.993444 8 C px
272 0.904632 10 N px 276 -0.899237 10 N px
104 0.879265 4 C pz 102 -0.870760 4 C px
274 -0.855598 10 N pz 187 -0.845620 7 C pz
Vector 154 Occ=0.000000D+00 E= 9.967294D-01
MO Center= -2.4D-01, 4.8D-01, -3.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.403172 7 C s 242 -7.068090 9 C s
372 -6.653717 14 O s 43 6.332882 2 N s
213 5.875062 8 C s 72 -5.081124 3 O s
248 -4.543791 9 C py 130 4.386244 5 C s
126 4.273293 5 C s 128 -4.094365 5 C py
Vector 155 Occ=0.000000D+00 E= 1.022851D+00
MO Center= 2.3D-01, 4.9D-01, 1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.130063 6 C s 186 -12.494777 7 C py
97 10.980423 4 C s 242 -6.991814 9 C s
157 -6.572292 6 C py 215 -5.589015 8 C py
128 5.507095 5 C py 214 -5.528680 8 C px
216 -5.334553 8 C pz 39 -5.187619 2 N s
Vector 156 Occ=0.000000D+00 E= 1.041153D+00
MO Center= -1.5D-01, -4.6D-02, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.028149 8 C s 271 -8.150817 10 N s
155 -8.057310 6 C s 130 7.726293 5 C s
186 7.643941 7 C py 39 -7.485118 2 N s
188 -7.262561 7 C s 97 7.003655 4 C s
216 6.911897 8 C pz 214 6.570653 8 C px
Vector 157 Occ=0.000000D+00 E= 1.053253D+00
MO Center= 9.9D-01, -7.3D-01, 1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -7.132007 10 N s 271 6.724511 10 N s
213 -6.090342 8 C s 130 5.861168 5 C s
188 -5.558459 7 C s 190 -4.952503 7 C py
133 4.311676 5 C pz 131 4.153296 5 C px
159 -3.886947 6 C s 304 3.849264 11 O s
Vector 158 Occ=0.000000D+00 E= 1.063312D+00
MO Center= -2.1D-01, 2.3D-01, -2.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.411707 8 C s 97 -7.539412 4 C s
39 6.507402 2 N s 43 -6.117374 2 N s
372 -6.080854 14 O s 188 5.950774 7 C s
130 -5.661466 5 C s 275 5.278054 10 N s
271 -4.976674 10 N s 187 3.723088 7 C pz
Vector 159 Occ=0.000000D+00 E= 1.098591D+00
MO Center= 1.4D-01, -3.9D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.203832 9 C px 245 -1.089801 9 C pz
98 -1.075639 4 C px 100 0.935104 4 C pz
127 0.502378 5 C px 129 -0.484857 5 C pz
170 -0.447924 6 C dxy 405 -0.444758 16 H px
227 0.438088 8 C dxx 173 0.434918 6 C dyz
Vector 160 Occ=0.000000D+00 E= 1.108995D+00
MO Center= 3.8D-01, 4.2D-01, 3.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.606805 7 C s 213 -8.589598 8 C s
155 -8.302409 6 C s 187 -6.056178 7 C pz
215 -5.358877 8 C py 185 -5.320000 7 C px
242 4.645248 9 C s 186 4.243071 7 C py
271 -3.853084 10 N s 157 3.635009 6 C py
Vector 161 Occ=0.000000D+00 E= 1.132586D+00
MO Center= -3.6D-01, 3.5D-01, -4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.891494 5 C px 129 -0.817178 5 C pz
214 0.749491 8 C px 216 -0.707538 8 C pz
112 -0.533844 4 C dxy 115 0.522808 4 C dyz
243 -0.485338 9 C px 156 -0.459243 6 C px
245 0.459029 9 C pz 54 -0.439772 2 N dxy
Vector 162 Occ=0.000000D+00 E= 1.144759D+00
MO Center= -4.5D-01, 4.7D-01, -5.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 24.934932 6 C s 126 -22.364509 5 C s
184 -15.081839 7 C s 242 -14.793990 9 C s
97 12.725895 4 C s 213 9.945987 8 C s
100 9.750009 4 C pz 98 9.038088 4 C px
244 -9.039644 9 C py 130 8.456476 5 C s
Vector 163 Occ=0.000000D+00 E= 1.156709D+00
MO Center= -7.4D-02, 6.4D-02, -8.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.887683 4 C px 100 -0.848058 4 C pz
243 -0.832681 9 C px 245 0.749969 9 C pz
199 0.715296 7 C dxy 202 -0.685987 7 C dyz
405 0.666477 16 H px 407 -0.628038 16 H pz
140 0.571820 5 C dxx 127 -0.564991 5 C px
Vector 164 Occ=0.000000D+00 E= 1.168223D+00
MO Center= 1.7D-01, 2.5D-01, 1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -11.443235 8 C py 242 11.456358 9 C s
271 -11.106593 10 N s 184 10.963629 7 C s
155 -9.845800 6 C s 275 -7.721661 10 N s
213 -5.863479 8 C s 159 5.605906 6 C s
130 -5.342208 5 C s 188 5.028831 7 C s
Vector 165 Occ=0.000000D+00 E= 1.178022D+00
MO Center= -9.4D-01, -4.1D-01, -9.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.743937 1 O px 69 -0.721310 3 O px
13 -0.696594 1 O pz 340 0.691513 13 O px
71 0.686874 3 O pz 342 -0.673451 13 O pz
54 -0.562037 2 N dxy 57 0.514333 2 N dyz
15 -0.504965 1 O px 17 0.474033 1 O pz
Vector 166 Occ=0.000000D+00 E= 1.183672D+00
MO Center= 4.4D-01, -1.4D+00, 6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.364320 10 N s 275 7.658075 10 N s
304 -7.189317 11 O s 39 -6.055594 2 N s
343 -5.791546 13 O s 126 4.704044 5 C s
242 4.550235 9 C s 248 -4.125826 9 C py
100 -4.091504 4 C pz 159 -3.769644 6 C s
Vector 167 Occ=0.000000D+00 E= 1.184426D+00
MO Center= -2.9D-01, -7.1D-02, -3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -0.659236 9 C dzz 256 0.647356 9 C dxx
127 -0.517084 5 C px 257 -0.512167 9 C dxy
395 0.475708 15 H px 98 0.464704 4 C px
397 -0.448549 15 H pz 199 -0.417222 7 C dxy
129 0.415025 5 C pz 301 -0.409308 11 O px
Vector 168 Occ=0.000000D+00 E= 1.186356D+00
MO Center= 7.0D-01, -2.4D-01, 7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -11.288616 8 C py 39 10.745949 2 N s
271 -10.611843 10 N s 184 8.804831 7 C s
97 -8.204497 4 C s 372 6.713655 14 O s
188 -6.606477 7 C s 242 5.547197 9 C s
130 5.042824 5 C s 244 4.397636 9 C py
Vector 169 Occ=0.000000D+00 E= 1.188811D+00
MO Center= -1.5D+00, 4.8D-01, -1.7D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.321496 7 C s 130 18.107453 5 C s
133 14.523224 5 C pz 159 -14.452853 6 C s
131 14.104540 5 C px 101 11.584323 4 C s
190 -10.436653 7 C py 162 9.141554 6 C pz
43 -8.377122 2 N s 160 8.102337 6 C px
Vector 170 Occ=0.000000D+00 E= 1.197920D+00
MO Center= -5.1D-01, -1.0D+00, -4.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -0.985199 13 O px 342 0.920102 13 O pz
218 0.896945 8 C px 220 -0.896509 8 C pz
247 -0.850800 9 C px 249 0.814571 9 C pz
344 0.814356 13 O px 276 -0.780690 10 N px
346 -0.771728 13 O pz 278 0.751660 10 N pz
Vector 171 Occ=0.000000D+00 E= 1.209977D+00
MO Center= 1.2D+00, -4.0D-01, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.433085 9 C s 275 -12.645300 10 N s
213 -12.273593 8 C s 97 -7.380204 4 C s
39 -7.307718 2 N s 126 5.748121 5 C s
219 -5.721255 8 C py 244 5.646027 9 C py
271 -5.375224 10 N s 100 -5.165973 4 C pz
Vector 172 Occ=0.000000D+00 E= 1.214284D+00
MO Center= -1.8D+00, 6.7D-01, -2.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.761232 2 N px 46 -1.666401 2 N pz
11 1.061002 1 O px 15 -1.058896 1 O px
13 -1.000273 1 O pz 17 0.997170 1 O pz
73 -0.922859 3 O px 69 0.901539 3 O px
75 0.866042 3 O pz 71 -0.848169 3 O pz
Vector 173 Occ=0.000000D+00 E= 1.227279D+00
MO Center= -5.0D-01, -3.6D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.794877 5 C s 155 -9.550940 6 C s
97 -8.764367 4 C s 184 6.479280 7 C s
242 6.067819 9 C s 99 -6.030084 4 C py
128 -5.504172 5 C py 343 5.217276 13 O s
98 -4.701001 4 C px 213 -4.622702 8 C s
Vector 174 Occ=0.000000D+00 E= 1.230097D+00
MO Center= 1.5D+00, -1.5D+00, 1.7D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.411597 10 N px 278 -1.325355 10 N pz
301 1.298653 11 O px 303 -1.216661 11 O pz
305 -1.050061 11 O px 307 0.979004 11 O pz
272 -0.773391 10 N px 274 0.715068 10 N pz
340 0.686365 13 O px 344 -0.681390 13 O px
Vector 175 Occ=0.000000D+00 E= 1.250775D+00
MO Center= -3.7D-01, -5.6D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.910573 9 C s 343 8.260680 13 O s
304 -7.960316 11 O s 97 -7.518821 4 C s
213 -6.226890 8 C s 72 -5.753586 3 O s
126 5.692694 5 C s 43 5.479897 2 N s
276 4.821384 10 N px 278 4.742813 10 N pz
Vector 176 Occ=0.000000D+00 E= 1.260908D+00
MO Center= -6.0D-01, 2.4D-01, -6.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 20.939000 9 C s 155 -18.933408 6 C s
97 -15.759325 4 C s 126 13.920625 5 C s
72 11.692796 3 O s 184 10.367121 7 C s
45 8.462805 2 N py 244 8.158221 9 C py
100 -8.016253 4 C pz 14 -7.572811 1 O s
Vector 177 Occ=0.000000D+00 E= 1.268505D+00
MO Center= 1.6D+00, 5.9D-01, 1.7D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.270188 7 C px 191 -2.099493 7 C pz
218 -1.945594 8 C px 220 1.810395 8 C pz
369 1.559496 14 O px 371 -1.435265 14 O pz
102 -1.303616 4 C px 373 -1.288919 14 O px
375 1.208587 14 O pz 104 1.198911 4 C pz
Vector 178 Occ=0.000000D+00 E= 1.273330D+00
MO Center= -4.6D-01, 2.8D-01, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.823780 8 C s 14 11.334325 1 O s
43 -9.123185 2 N s 304 -9.073683 11 O s
155 -8.739095 6 C s 343 8.390221 13 O s
184 7.600987 7 C s 39 -6.628500 2 N s
97 6.180384 4 C s 45 -5.987168 2 N py
Vector 179 Occ=0.000000D+00 E= 1.278724D+00
MO Center= -5.7D-01, 7.1D-01, -6.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.393129 4 C px 104 -1.031688 4 C pz
44 -0.991140 2 N px 100 0.968084 4 C pz
40 0.924816 2 N px 98 -0.910682 4 C px
141 -0.897711 5 C dxy 242 0.835335 9 C s
247 -0.827135 9 C px 144 0.817187 5 C dyz
Vector 180 Occ=0.000000D+00 E= 1.279618D+00
MO Center= 1.0D+00, -1.8D-01, 1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.528460 9 C s 304 9.272277 11 O s
215 -8.578994 8 C py 271 -8.488942 10 N s
343 -8.478333 13 O s 213 -6.757637 8 C s
184 6.313116 7 C s 43 5.772381 2 N s
216 5.778775 8 C pz 273 -5.441251 10 N py
Vector 181 Occ=0.000000D+00 E= 1.294835D+00
MO Center= 6.6D-01, -7.0D-01, 7.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.985312 5 C s 275 10.910523 10 N s
159 -9.049133 6 C s 14 8.215415 1 O s
188 -8.252883 7 C s 300 7.081727 11 O s
133 6.920704 5 C pz 343 -6.755999 13 O s
101 6.686950 4 C s 131 6.658909 5 C px
Vector 182 Occ=0.000000D+00 E= 1.305593D+00
MO Center= -1.3D-01, 5.8D-01, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.809472 9 C s 155 -10.504042 6 C s
99 8.207592 4 C py 72 -8.046800 3 O s
126 -7.830069 5 C s 14 6.319544 1 O s
45 -6.302766 2 N py 213 5.428903 8 C s
186 5.394111 7 C py 184 -5.171174 7 C s
Vector 183 Occ=0.000000D+00 E= 1.328970D+00
MO Center= 1.8D-01, -2.5D-01, 1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.571920 8 C px 220 -1.537828 8 C pz
216 1.497543 8 C pz 247 -1.379432 9 C px
243 1.331553 9 C px 104 -1.288034 4 C pz
189 -1.286843 7 C px 191 1.198620 7 C pz
102 1.179662 4 C px 249 1.067664 9 C pz
Vector 184 Occ=0.000000D+00 E= 1.329319D+00
MO Center= 1.0D-01, -8.4D-01, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.748174 8 C s 242 -12.191285 9 C s
343 11.825112 13 O s 130 -10.325959 5 C s
271 -9.777257 10 N s 188 8.786054 7 C s
245 -8.032563 9 C pz 159 7.743398 6 C s
190 7.622967 7 C py 243 -7.483628 9 C px
Vector 185 Occ=0.000000D+00 E= 1.331513D+00
MO Center= -2.5D-01, 8.9D-01, -3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.411129 9 C s 97 -12.486699 4 C s
130 10.893717 5 C s 43 -10.832708 2 N s
304 10.499521 11 O s 244 8.533095 9 C py
190 -8.093125 7 C py 14 7.889246 1 O s
275 -6.899105 10 N s 188 -6.583881 7 C s
Vector 186 Occ=0.000000D+00 E= 1.344169D+00
MO Center= 3.5D-03, 8.3D-02, -4.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.106629 9 C s 184 13.418439 7 C s
275 -13.164688 10 N s 14 10.421786 1 O s
99 8.396818 4 C py 213 -7.428174 8 C s
215 -7.439335 8 C py 343 7.456204 13 O s
244 7.165423 9 C py 45 -6.497815 2 N py
Vector 187 Occ=0.000000D+00 E= 1.354403D+00
MO Center= 6.3D-02, -2.4D-01, 8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.628963 2 N s 72 -11.940607 3 O s
368 -9.640346 14 O s 184 8.565377 7 C s
130 -7.661189 5 C s 99 7.413232 4 C py
188 7.093992 7 C s 190 6.568721 7 C py
45 -6.417676 2 N py 131 -6.134659 5 C px
Vector 188 Occ=0.000000D+00 E= 1.381961D+00
MO Center= -4.0D-01, -1.9D-01, -4.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.655824 3 O s 188 -8.149709 7 C s
130 7.666302 5 C s 215 7.517454 8 C py
159 -7.023985 6 C s 45 6.971276 2 N py
131 6.819401 5 C px 133 6.808475 5 C pz
126 6.748498 5 C s 271 6.610921 10 N s
Vector 189 Occ=0.000000D+00 E= 1.387213D+00
MO Center= 2.3D-01, 8.2D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -1.046610 6 C dzz 169 1.039399 6 C dxx
261 -0.813105 9 C dzz 256 0.769321 9 C dxx
257 -0.708893 9 C dxy 127 0.699031 5 C px
216 0.681452 8 C pz 129 -0.627898 5 C pz
144 -0.620837 5 C dyz 214 -0.609695 8 C px
Vector 190 Occ=0.000000D+00 E= 1.398193D+00
MO Center= 3.2D-01, -4.9D-01, 3.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 17.064851 10 N s 343 -10.205873 13 O s
213 -9.884739 8 C s 242 9.257635 9 C s
219 7.508081 8 C py 339 7.370834 13 O s
155 -6.712537 6 C s 184 -6.679345 7 C s
368 5.804621 14 O s 126 5.287484 5 C s
Vector 191 Occ=0.000000D+00 E= 1.401654D+00
MO Center= 4.6D-02, 2.3D-01, 2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.257255 6 C s 368 -6.979637 14 O s
43 6.362292 2 N s 68 5.719735 3 O s
275 5.006837 10 N s 339 4.969428 13 O s
187 4.686721 7 C pz 185 4.337759 7 C px
216 -3.982507 8 C pz 39 -3.730329 2 N s
Vector 192 Occ=0.000000D+00 E= 1.417114D+00
MO Center= -5.0D-01, 2.9D-01, -5.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.369478 1 O s 45 -11.139526 2 N py
184 -9.921977 7 C s 72 -8.557916 3 O s
188 6.356080 7 C s 10 -5.660566 1 O s
248 -5.102733 9 C py 97 4.967678 4 C s
132 -4.816522 5 C py 159 4.424149 6 C s
Vector 193 Occ=0.000000D+00 E= 1.422918D+00
MO Center= 1.2D-01, 8.6D-01, 4.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.401145 6 C dxy 173 -1.380932 6 C dyz
156 -1.207272 6 C px 158 1.126481 6 C pz
185 0.992334 7 C px 187 -0.925653 7 C pz
260 0.873851 9 C dyz 141 -0.863976 5 C dxy
257 -0.823831 9 C dxy 127 0.736456 5 C px
Vector 194 Occ=0.000000D+00 E= 1.435441D+00
MO Center= -3.4D-02, -2.0D-01, -1.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.394441 2 N s 304 13.390939 11 O s
242 -9.383038 9 C s 275 -9.055655 10 N s
72 -8.711260 3 O s 68 8.034934 3 O s
184 7.299185 7 C s 300 -7.328534 11 O s
188 6.721896 7 C s 343 -6.472721 13 O s
Vector 195 Occ=0.000000D+00 E= 1.443016D+00
MO Center= -6.5D-01, -3.2D-01, -6.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 13.411871 13 O s 43 12.687766 2 N s
130 -11.168690 5 C s 304 -9.211050 11 O s
190 8.699081 7 C py 159 7.878351 6 C s
188 7.638809 7 C s 133 -6.911786 5 C pz
131 -6.815257 5 C px 276 6.707040 10 N px
Vector 196 Occ=0.000000D+00 E= 1.449668D+00
MO Center= -2.2D-01, 3.4D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.572974 5 C s 242 -9.331401 9 C s
72 -8.793949 3 O s 45 -6.848625 2 N py
14 6.694906 1 O s 68 6.412838 3 O s
155 -5.619674 6 C s 304 4.183748 11 O s
99 -4.098352 4 C py 97 3.659209 4 C s
Vector 197 Occ=0.000000D+00 E= 1.455438D+00
MO Center= 2.2D-01, 3.4D-03, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.095594 4 C dxy 199 1.085175 7 C dxy
202 -1.077991 7 C dyz 231 -1.050100 8 C dyz
115 -1.003045 4 C dyz 228 1.001734 8 C dxy
145 -0.653416 5 C dzz 227 0.639430 8 C dxx
140 0.613414 5 C dxx 232 -0.505258 8 C dzz
Vector 198 Occ=0.000000D+00 E= 1.460005D+00
MO Center= -5.9D-01, -8.2D-03, -6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.004079 6 C s 304 -10.591320 11 O s
130 -10.090852 5 C s 213 -9.893885 8 C s
14 9.799606 1 O s 188 9.710287 7 C s
45 -9.034795 2 N py 242 -8.063169 9 C s
190 7.845428 7 C py 275 7.838538 10 N s
Vector 199 Occ=0.000000D+00 E= 1.469297D+00
MO Center= -9.9D-02, 9.0D-01, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.503836 8 C s 275 -10.746716 10 N s
99 7.740832 4 C py 368 -6.966734 14 O s
304 6.865361 11 O s 245 -4.634277 9 C pz
242 4.582515 9 C s 10 4.338274 1 O s
243 -4.000716 9 C px 244 3.917661 9 C py
Vector 200 Occ=0.000000D+00 E= 1.508542D+00
MO Center= -8.8D-03, -3.3D-01, 2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.103018 8 C dxy 231 -0.944771 8 C dyz
141 -0.874650 5 C dxy 144 0.798557 5 C dyz
111 -0.679358 4 C dxx 116 0.633895 4 C dzz
286 0.565494 10 N dxy 115 0.540840 4 C dyz
232 0.540107 8 C dzz 272 0.522136 10 N px
Vector 201 Occ=0.000000D+00 E= 1.515194D+00
MO Center= 1.4D-01, -2.0D-01, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 19.110705 8 C s 97 -13.834584 4 C s
184 -13.007388 7 C s 126 10.645918 5 C s
343 9.007217 13 O s 304 -8.173844 11 O s
300 7.951283 11 O s 72 -7.317609 3 O s
155 -7.304406 6 C s 242 7.132373 9 C s
Vector 202 Occ=0.000000D+00 E= 1.530733D+00
MO Center= 7.9D-02, 7.3D-01, 1.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.785330 4 C s 242 -14.581046 9 C s
99 -12.652300 4 C py 244 -8.318116 9 C py
41 5.542369 2 N py 130 5.516282 5 C s
126 5.105089 5 C s 10 -4.558648 1 O s
68 4.409601 3 O s 248 -4.277554 9 C py
Vector 203 Occ=0.000000D+00 E= 1.545281D+00
MO Center= -4.6D-02, 1.5D+00, -1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.954206 9 C s 99 12.179059 4 C py
126 -12.016130 5 C s 128 7.600359 5 C py
213 -7.209206 8 C s 244 6.157551 9 C py
97 4.702448 4 C s 14 -4.478080 1 O s
157 -4.175048 6 C py 159 3.597341 6 C s
Vector 204 Occ=0.000000D+00 E= 1.554292D+00
MO Center= 1.5D-01, 9.7D-01, 7.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.620498 9 C s 97 -18.234746 4 C s
184 -14.127482 7 C s 213 -12.234518 8 C s
155 10.915750 6 C s 216 8.271716 8 C pz
214 7.973782 8 C px 43 5.817595 2 N s
244 5.188583 9 C py 372 5.055512 14 O s
Vector 205 Occ=0.000000D+00 E= 1.569312D+00
MO Center= 4.5D-01, 3.4D-01, 4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.726961 4 C s 213 -14.367678 8 C s
242 13.390863 9 C s 216 10.764902 8 C pz
126 -10.490780 5 C s 214 10.122237 8 C px
155 -8.240298 6 C s 368 8.068299 14 O s
186 7.706457 7 C py 184 7.349127 7 C s
Vector 206 Occ=0.000000D+00 E= 1.612575D+00
MO Center= 3.5D-01, 3.1D-01, 3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -20.543506 9 C s 213 19.454212 8 C s
97 19.107578 4 C s 215 10.437975 8 C py
244 -8.578378 9 C py 186 7.325065 7 C py
99 -6.949509 4 C py 184 -6.705024 7 C s
271 5.255722 10 N s 275 -4.947995 10 N s
Vector 207 Occ=0.000000D+00 E= 1.617772D+00
MO Center= 6.1D-01, 1.6D-01, 6.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -14.073931 5 C s 97 13.514169 4 C s
186 -12.508935 7 C py 242 -11.094873 9 C s
155 10.065958 6 C s 214 -9.769491 8 C px
215 -9.786099 8 C py 216 -9.413726 8 C pz
99 8.147584 4 C py 245 -7.831009 9 C pz
Vector 208 Occ=0.000000D+00 E= 1.619078D+00
MO Center= -7.3D-01, -6.5D-02, -7.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.360688 9 C dxy 260 -1.320758 9 C dyz
116 0.962747 4 C dzz 243 0.848731 9 C px
111 -0.801681 4 C dxx 156 -0.792896 6 C px
141 -0.787482 5 C dxy 98 -0.766768 4 C px
216 0.766352 8 C pz 145 -0.744817 5 C dzz
Vector 209 Occ=0.000000D+00 E= 1.633552D+00
MO Center= 5.3D-01, 7.4D-01, 4.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.857881 7 C s 155 -15.511614 6 C s
97 -12.630278 4 C s 213 -12.031525 8 C s
99 7.888881 4 C py 215 -7.678268 8 C py
244 6.864235 9 C py 39 6.009907 2 N s
186 -5.925687 7 C py 214 -5.854604 8 C px
Vector 210 Occ=0.000000D+00 E= 1.634210D+00
MO Center= -1.1D+00, 1.7D-01, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.643595 7 C s 28 -0.572937 1 O dyz
141 0.551434 5 C dxy 115 -0.543120 4 C dyz
25 0.538706 1 O dxy 112 0.534104 4 C dxy
144 -0.534801 5 C dyz 83 0.526063 3 O dxy
155 -0.493972 6 C s 216 -0.471543 8 C pz
Vector 211 Occ=0.000000D+00 E= 1.649848D+00
MO Center= -1.3D-01, -1.0D-02, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.361132 4 C dxy 115 -1.263802 4 C dyz
140 0.837437 5 C dxx 145 -0.793195 5 C dzz
257 0.628164 9 C dxy 261 0.579373 9 C dzz
256 -0.518467 9 C dxx 260 -0.498668 9 C dyz
174 -0.480127 6 C dzz 315 -0.479119 11 O dxy
Vector 212 Occ=0.000000D+00 E= 1.656161D+00
MO Center= 2.2D-01, 3.4D-02, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.584865 9 C s 155 -19.936704 6 C s
184 19.083508 7 C s 97 -17.725120 4 C s
213 -17.794588 8 C s 126 17.243721 5 C s
275 5.522114 10 N s 157 5.328791 6 C py
43 5.214815 2 N s 372 -4.801672 14 O s
Vector 213 Occ=0.000000D+00 E= 1.690811D+00
MO Center= 5.5D-01, 4.7D-01, 5.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -11.684378 6 C s 126 11.579281 5 C s
184 6.863647 7 C s 130 -5.371013 5 C s
188 5.027639 7 C s 39 -4.918608 2 N s
159 4.902062 6 C s 133 -4.437623 5 C pz
131 -4.130309 5 C px 190 3.851850 7 C py
Vector 214 Occ=0.000000D+00 E= 1.694760D+00
MO Center= -1.5D-01, 8.0D-02, -1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.777104 5 C s 155 -12.505423 6 C s
216 8.540641 8 C pz 214 8.197795 8 C px
245 7.842362 9 C pz 213 -7.424873 8 C s
243 7.273617 9 C px 99 -7.072503 4 C py
242 5.677523 9 C s 186 5.337527 7 C py
Vector 215 Occ=0.000000D+00 E= 1.717536D+00
MO Center= -5.7D-01, 3.2D-01, -6.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.554327 2 N s 271 -7.522073 10 N s
100 4.207509 4 C pz 98 3.959391 4 C px
390 -3.947105 15 H s 155 -3.750984 6 C s
128 3.460413 5 C py 133 -3.401903 5 C pz
368 3.119757 14 O s 131 -2.995286 5 C px
Vector 216 Occ=0.000000D+00 E= 1.740034D+00
MO Center= 4.5D-01, -8.0D-01, 5.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.063151 7 C dxy 232 -1.005612 8 C dzz
202 -0.965496 7 C dyz 112 -0.941137 4 C dxy
227 0.912817 8 C dxx 115 0.867416 4 C dyz
144 0.835898 5 C dyz 170 0.790337 6 C dxy
261 -0.741983 9 C dzz 272 -0.736859 10 N px
Vector 217 Occ=0.000000D+00 E= 1.742166D+00
MO Center= -3.1D-01, -6.3D-02, -3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.215344 10 N s 184 7.040054 7 C s
215 -6.180617 8 C py 213 -4.307508 8 C s
187 -3.050535 7 C pz 244 2.993303 9 C py
248 3.000429 9 C py 185 -2.938990 7 C px
304 2.802439 11 O s 128 2.720059 5 C py
Vector 218 Occ=0.000000D+00 E= 1.768978D+00
MO Center= 7.0D-01, -1.6D-01, 7.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.301379 9 C s 273 -5.813799 10 N py
339 -5.193540 13 O s 216 4.024444 8 C pz
99 3.569039 4 C py 214 3.543438 8 C px
275 -3.497317 10 N s 128 3.259591 5 C py
213 -3.170435 8 C s 368 2.792734 14 O s
Vector 219 Occ=0.000000D+00 E= 1.795075D+00
MO Center= 2.0D-01, 2.8D-01, 1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.187816 9 C s 213 -5.560897 8 C s
188 -4.428806 7 C s 215 4.404597 8 C py
130 4.375243 5 C s 271 4.385997 10 N s
39 3.959884 2 N s 214 3.704126 8 C px
186 3.603966 7 C py 216 3.518484 8 C pz
Vector 220 Occ=0.000000D+00 E= 1.818113D+00
MO Center= -1.4D+00, 4.6D-01, -1.5D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.165678 4 C dzz 111 1.155957 4 C dxx
40 0.936137 2 N px 260 0.935308 9 C dyz
257 -0.911561 9 C dxy 42 -0.876034 2 N pz
141 0.709917 5 C dxy 53 0.627838 2 N dxx
58 -0.624073 2 N dzz 144 -0.588139 5 C dyz
Vector 221 Occ=0.000000D+00 E= 1.852013D+00
MO Center= -5.1D-02, 6.2D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.031743 2 N s 389 -4.230487 15 H s
186 -4.142339 7 C py 97 -3.976125 4 C s
213 -3.950301 8 C s 271 3.598036 10 N s
99 3.076900 4 C py 128 3.000102 5 C py
42 2.891642 2 N pz 98 2.816500 4 C px
Vector 222 Occ=0.000000D+00 E= 1.862481D+00
MO Center= 9.2D-01, -3.7D-01, 1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.475561 7 C dxy 202 -1.414183 7 C dyz
228 1.391462 8 C dxy 231 -1.388443 8 C dyz
112 -1.176055 4 C dxy 115 1.140308 4 C dyz
257 -0.904812 9 C dxy 144 0.750548 5 C dyz
260 0.734948 9 C dyz 315 -0.736497 11 O dxy
Vector 223 Occ=0.000000D+00 E= 1.881038D+00
MO Center= -2.3D-01, -1.5D-01, -2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.201496 10 N s 184 -6.095140 7 C s
215 5.083437 8 C py 273 4.916042 10 N py
130 -4.813627 5 C s 188 4.227992 7 C s
216 -4.187492 8 C pz 186 -3.528727 7 C py
99 3.499630 4 C py 214 -3.482585 8 C px
Vector 224 Occ=0.000000D+00 E= 1.912741D+00
MO Center= -4.7D-01, 4.6D-01, -5.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.402617 2 N s 271 -6.731053 10 N s
216 6.433627 8 C pz 100 6.238139 4 C pz
186 5.693415 7 C py 214 5.633783 8 C px
98 5.510185 4 C px 273 -5.149372 10 N py
126 -5.026499 5 C s 42 4.893793 2 N pz
Vector 225 Occ=0.000000D+00 E= 1.965066D+00
MO Center= 3.5D-01, -2.4D-01, 3.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 8.064767 7 C py 215 8.042090 8 C py
99 -5.844121 4 C py 214 5.048664 8 C px
97 -4.970881 4 C s 216 4.597158 8 C pz
128 -4.377987 5 C py 274 -3.730739 10 N pz
242 3.678484 9 C s 272 -3.593574 10 N px
Vector 226 Occ=0.000000D+00 E= 1.998267D+00
MO Center= -1.4D+00, 4.6D-01, -1.6D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.786975 4 C py 271 6.496230 10 N s
41 -6.037814 2 N py 242 4.896633 9 C s
39 4.602994 2 N s 68 -4.523337 3 O s
126 -4.355761 5 C s 213 -3.866950 8 C s
273 3.730810 10 N py 10 3.005577 1 O s
Vector 227 Occ=0.000000D+00 E= 2.019018D+00
MO Center= -1.1D+00, -1.5D-01, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.321783 2 N s 242 -13.639178 9 C s
271 6.394946 10 N s 216 -6.073201 8 C pz
214 -5.831207 8 C px 99 -5.309503 4 C py
43 -4.683472 2 N s 41 4.517859 2 N py
155 4.356509 6 C s 10 -4.028007 1 O s
Vector 228 Occ=0.000000D+00 E= 2.037768D+00
MO Center= 5.2D-02, -1.1D-01, 6.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 19.593113 9 C s 213 -9.095623 8 C s
97 -7.380161 4 C s 99 7.197048 4 C py
271 6.470811 10 N s 216 5.954661 8 C pz
214 5.626637 8 C px 244 5.359741 9 C py
41 -4.044480 2 N py 100 -3.187388 4 C pz
Vector 229 Occ=0.000000D+00 E= 2.050760D+00
MO Center= 1.6D-02, -2.0D-01, 3.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -13.101060 10 N s 39 12.534801 2 N s
215 -6.844183 8 C py 273 -5.031759 10 N py
98 4.939091 4 C px 100 4.876299 4 C pz
99 3.928540 4 C py 130 -3.792981 5 C s
209 3.471380 8 C s 126 -3.447340 5 C s
Vector 230 Occ=0.000000D+00 E= 2.086782D+00
MO Center= 1.4D+00, -2.7D-01, 1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -0.914414 7 C dzz 198 0.871999 7 C dxx
382 0.833088 14 O dxx 387 -0.809231 14 O dzz
369 -0.750528 14 O px 272 0.704230 10 N px
371 0.704154 14 O pz 274 -0.675292 10 N pz
218 0.639360 8 C px 220 -0.611982 8 C pz
Vector 231 Occ=0.000000D+00 E= 2.096121D+00
MO Center= 1.2D-01, -2.2D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.675483 10 N s 39 -11.578474 2 N s
242 -9.275335 9 C s 215 6.845815 8 C py
97 5.716724 4 C s 216 -5.449013 8 C pz
273 5.087056 10 N py 99 -4.981183 4 C py
244 -4.906874 9 C py 214 -4.510240 8 C px
Vector 232 Occ=0.000000D+00 E= 2.124362D+00
MO Center= -4.5D-01, -2.0D-01, -4.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.235615 10 N s 215 4.525217 8 C py
213 4.303514 8 C s 242 -4.110444 9 C s
322 3.092520 12 H s 259 2.995191 9 C dyy
230 -2.643390 8 C dyy 372 -2.549193 14 O s
99 -2.477012 4 C py 216 -2.462591 8 C pz
Vector 233 Occ=0.000000D+00 E= 2.146493D+00
MO Center= 1.7D+00, -3.6D-01, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.182732 14 O dxy 386 -1.059725 14 O dyz
327 0.688903 12 H px 329 -0.651683 12 H pz
354 -0.591670 13 O dxy 357 0.585697 13 O dyz
318 0.573901 11 O dyz 315 -0.565817 11 O dxy
202 0.535583 7 C dyz 199 -0.505417 7 C dxy
Vector 234 Occ=0.000000D+00 E= 2.191554D+00
MO Center= -7.3D-01, 9.3D-01, -8.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.866958 9 C s 99 4.385630 4 C py
39 -4.301756 2 N s 271 -4.242420 10 N s
130 -3.568198 5 C s 155 -3.214445 6 C s
142 -3.092731 5 C dxz 215 -3.065549 8 C py
184 2.969920 7 C s 114 2.944236 4 C dyy
Vector 235 Occ=0.000000D+00 E= 2.194853D+00
MO Center= 8.8D-01, -2.1D-01, 9.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.047792 10 N s 242 5.307261 9 C s
201 4.975030 7 C dyy 184 -4.628033 7 C s
209 -3.563613 8 C s 215 3.189657 8 C py
130 2.942025 5 C s 141 2.923424 5 C dxy
144 2.919643 5 C dyz 173 2.849266 6 C dyz
Vector 236 Occ=0.000000D+00 E= 2.206388D+00
MO Center= -1.9D+00, 5.9D-01, -2.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.089505 1 O dxy 83 -1.061794 3 O dxy
28 -1.008266 1 O dyz 86 1.012390 3 O dyz
58 0.947528 2 N dzz 53 -0.938065 2 N dxx
102 0.721288 4 C px 104 -0.679914 4 C pz
44 -0.670044 2 N px 40 0.651982 2 N px
Vector 237 Occ=0.000000D+00 E= 2.227815D+00
MO Center= 1.2D+00, -9.6D-01, 1.4D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.288800 8 C dxy 231 -1.147465 8 C dyz
286 1.011534 10 N dxy 198 0.934090 7 C dxx
203 -0.919207 7 C dzz 289 -0.819555 10 N dyz
290 0.766783 10 N dzz 285 -0.687188 10 N dxx
314 -0.688500 11 O dxx 319 0.651781 11 O dzz
Vector 238 Occ=0.000000D+00 E= 2.281780D+00
MO Center= 8.0D-02, -1.8D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.848605 16 H s 259 -7.092656 9 C dyy
257 -5.330468 9 C dxy 271 5.277539 10 N s
113 5.180932 4 C dxz 238 -4.672705 9 C s
260 -4.516641 9 C dyz 43 3.943423 2 N s
116 3.652407 4 C dzz 97 -3.484659 4 C s
Vector 239 Occ=0.000000D+00 E= 2.339262D+00
MO Center= 3.3D-01, 5.3D-01, 3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 4.638054 15 H s 271 -4.527011 10 N s
113 4.452432 4 C dxz 43 4.000933 2 N s
97 -3.762803 4 C s 143 -3.552136 5 C dyy
184 -3.524925 7 C s 144 3.423099 5 C dyz
372 3.358928 14 O s 116 3.131739 4 C dzz
Vector 240 Occ=0.000000D+00 E= 2.339628D+00
MO Center= 1.7D-01, -1.1D+00, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 1.088529 10 N dyz 286 -1.048612 10 N dxy
354 -1.018259 13 O dxy 357 0.989658 13 O dyz
54 -0.983379 2 N dxy 57 0.920994 2 N dyz
290 0.684577 10 N dzz 285 -0.678268 10 N dxx
232 -0.612908 8 C dzz 86 0.530828 3 O dyz
Vector 241 Occ=0.000000D+00 E= 2.384904D+00
MO Center= -1.3D-01, -7.2D-02, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.522827 10 N s 39 -4.750438 2 N s
300 -4.540215 11 O s 242 -3.645562 9 C s
322 3.564311 12 H s 273 2.980127 10 N py
399 -2.872251 16 H s 372 -2.826338 14 O s
99 -2.772482 4 C py 231 2.744456 8 C dyz
Vector 242 Occ=0.000000D+00 E= 2.386181D+00
MO Center= -9.9D-01, 9.3D-02, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.644922 2 N dxy 57 -1.551226 2 N dyz
112 -1.064601 4 C dxy 115 1.005670 4 C dyz
25 0.806810 1 O dxy 86 -0.745582 3 O dyz
199 0.721739 7 C dxy 83 0.699387 3 O dxy
202 -0.700192 7 C dyz 28 -0.676975 1 O dyz
Vector 243 Occ=0.000000D+00 E= 2.487325D+00
MO Center= 7.4D-01, 9.2D-02, 7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.648991 14 O s 271 -6.748252 10 N s
39 -6.499643 2 N s 184 -5.992415 7 C s
186 5.025396 7 C py 242 4.791467 9 C s
216 4.522133 8 C pz 214 4.483280 8 C px
322 -4.051149 12 H s 213 3.292482 8 C s
Vector 244 Occ=0.000000D+00 E= 2.534719D+00
MO Center= 9.1D-01, -6.3D-01, 1.0D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.177674 11 O s 271 -4.579356 10 N s
230 4.265757 8 C dyy 130 3.434921 5 C s
273 -3.229084 10 N py 188 -3.202737 7 C s
399 3.033416 16 H s 231 -3.014687 8 C dyz
328 2.976961 12 H py 200 -2.946451 7 C dxz
Vector 245 Occ=0.000000D+00 E= 2.568648D+00
MO Center= 1.3D+00, -1.1D+00, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.581568 11 O s 275 5.228327 10 N s
215 4.340046 8 C py 274 -3.859408 10 N pz
272 -3.458545 10 N px 303 -3.171564 11 O pz
186 3.065462 7 C py 301 -3.022053 11 O px
304 -2.791428 11 O s 372 -2.674721 14 O s
Vector 246 Occ=0.000000D+00 E= 2.619667D+00
MO Center= 9.8D-01, 9.6D-03, 1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 11.787631 14 O s 187 -4.119234 7 C pz
185 -3.703734 7 C px 97 3.545840 4 C s
275 3.268417 10 N s 180 -2.962864 7 C s
216 2.943860 8 C pz 371 -2.890647 14 O pz
214 2.849921 8 C px 369 -2.821621 14 O px
Vector 247 Occ=0.000000D+00 E= 2.629904D+00
MO Center= -1.8D+00, 6.5D-01, -2.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.405455 2 N s 10 -7.109056 1 O s
68 -5.950008 3 O s 43 -5.102494 2 N s
12 3.546547 1 O py 70 -3.003392 3 O py
368 2.931064 14 O s 42 -2.206532 2 N pz
300 2.170884 11 O s 40 -2.021356 2 N px
Vector 248 Occ=0.000000D+00 E= 2.656957D+00
MO Center= -2.8D-01, -6.2D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.062757 3 O s 41 5.605962 2 N py
339 -5.190835 13 O s 99 -4.638087 4 C py
10 -4.519058 1 O s 368 -3.891678 14 O s
39 -3.305966 2 N s 272 -3.304115 10 N px
215 3.280478 8 C py 274 -3.233958 10 N pz
Vector 249 Occ=0.000000D+00 E= 2.663332D+00
MO Center= 3.2D-01, -1.8D+00, 5.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.612900 13 O s 273 4.626741 10 N py
275 4.439382 10 N s 216 -3.745399 8 C pz
242 -3.563814 9 C s 341 3.534549 13 O py
214 -3.479179 8 C px 130 -3.272797 5 C s
368 -3.072622 14 O s 188 2.924616 7 C s
Vector 250 Occ=0.000000D+00 E= 2.688960D+00
MO Center= -7.5D-01, -1.2D-01, -7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.208735 9 C s 41 -7.022350 2 N py
68 -6.497093 3 O s 99 6.029506 4 C py
10 5.797511 1 O s 339 -4.722284 13 O s
244 3.836469 9 C py 368 -3.707598 14 O s
70 -3.065819 3 O py 97 -3.077901 4 C s
Vector 251 Occ=0.000000D+00 E= 2.735715D+00
MO Center= 1.4D-01, 6.0D-01, 9.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.479759 9 C px 210 0.474257 8 C px
181 0.463723 7 C px 94 0.443482 4 C px
183 -0.440981 7 C pz 212 -0.425357 8 C pz
241 -0.414805 9 C pz 96 -0.409633 4 C pz
235 -0.408408 9 C px 206 -0.397178 8 C px
Vector 252 Occ=0.000000D+00 E= 2.747957D+00
MO Center= -1.3D-01, 4.6D-01, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.952218 10 N s 188 4.071651 7 C s
115 -3.989716 4 C dyz 130 -4.005331 5 C s
399 3.860117 16 H s 112 -3.785428 4 C dxy
41 -3.721769 2 N py 186 -3.474373 7 C py
68 -3.381921 3 O s 271 3.393449 10 N s
Vector 253 Occ=0.000000D+00 E= 2.761646D+00
MO Center= 1.3D+00, -5.1D-02, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.124680 8 C py 321 -3.724065 12 H s
372 -3.429727 14 O s 339 -3.298638 13 O s
184 -2.891784 7 C s 186 2.757580 7 C py
300 2.732801 11 O s 185 2.608457 7 C px
271 2.587155 10 N s 213 2.554408 8 C s
Vector 254 Occ=0.000000D+00 E= 2.836922D+00
MO Center= -1.6D+00, 3.4D-01, -1.8D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.319615 2 N s 39 5.182523 2 N s
213 4.250365 8 C s 126 -4.146471 5 C s
271 -4.114051 10 N s 14 -3.651869 1 O s
114 -3.666185 4 C dyy 155 3.382178 6 C s
72 -3.176486 3 O s 215 -2.887680 8 C py
Vector 255 Occ=0.000000D+00 E= 2.886595D+00
MO Center= 2.8D-01, -1.0D-01, 3.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.744558 9 C s 322 3.488450 12 H s
229 -3.422408 8 C dxz 130 -3.388535 5 C s
188 3.216481 7 C s 399 -3.231733 16 H s
259 3.163060 9 C dyy 273 3.141883 10 N py
242 -3.047812 9 C s 271 3.047261 10 N s
Vector 256 Occ=0.000000D+00 E= 2.930768D+00
MO Center= 1.4D+00, -1.0D+00, 1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.625248 14 O s 271 -5.515632 10 N s
186 4.093434 7 C py 242 4.028978 9 C s
328 -3.609959 12 H py 155 -3.231671 6 C s
304 3.132975 11 O s 97 -3.062493 4 C s
130 -2.863705 5 C s 159 2.871344 6 C s
Vector 257 Occ=0.000000D+00 E= 2.948433D+00
MO Center= -1.1D-02, 1.1D+00, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.907757 5 C px 125 -0.852887 5 C pz
119 -0.667326 5 C px 121 0.627762 5 C pz
210 -0.567990 8 C px 212 0.534219 8 C pz
181 -0.500437 7 C px 112 -0.493550 4 C dxy
115 0.484330 4 C dyz 183 0.471350 7 C pz
Vector 258 Occ=0.000000D+00 E= 2.953754D+00
MO Center= -3.6D-01, 5.8D-01, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.894613 4 C px 96 -0.840898 4 C pz
90 -0.640394 4 C px 210 -0.631884 8 C px
92 0.601397 4 C pz 212 0.594792 8 C pz
123 -0.539842 5 C px 125 0.509118 5 C pz
206 0.444416 8 C px 208 -0.418368 8 C pz
Vector 259 Occ=0.000000D+00 E= 2.987595D+00
MO Center= 2.3D-01, 1.4D-01, 2.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.945539 9 C px 241 -0.889018 9 C pz
181 -0.822005 7 C px 183 0.775248 7 C pz
235 -0.660293 9 C px 237 0.620554 9 C pz
177 0.566625 7 C px 179 -0.533858 7 C pz
227 0.409779 8 C dxx 232 -0.396029 8 C dzz
Vector 260 Occ=0.000000D+00 E= 3.004238D+00
MO Center= 5.9D-01, 7.0D-01, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.789287 6 C px 210 -0.784678 8 C px
154 -0.741880 6 C pz 212 0.735622 8 C pz
199 -0.608928 7 C dxy 148 -0.569575 6 C px
181 0.547204 7 C px 202 0.545496 7 C dyz
206 0.547373 8 C px 150 0.534591 6 C pz
Vector 261 Occ=0.000000D+00 E= 3.028469D+00
MO Center= 1.5D+00, -1.1D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 6.075776 12 H s 321 -4.582306 12 H s
275 -4.440516 10 N s 184 -3.279866 7 C s
300 2.878861 11 O s 220 2.595067 8 C pz
278 -2.522922 10 N pz 271 -2.471371 10 N s
276 -2.280719 10 N px 339 -2.285383 13 O s
Vector 262 Occ=0.000000D+00 E= 3.130732D+00
MO Center= -3.1D-01, 1.1D+00, -4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.281102 5 C s 389 4.993084 15 H s
128 -3.709285 5 C py 213 3.630607 8 C s
399 -3.629299 16 H s 122 -3.418901 5 C s
242 -3.402783 9 C s 215 3.360236 8 C py
343 3.329742 13 O s 244 -3.306424 9 C py
Vector 263 Occ=0.000000D+00 E= 3.151339D+00
MO Center= 4.1D-01, 5.0D-01, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.013189 9 C s 72 -4.056415 3 O s
213 -3.914637 8 C s 45 -3.674206 2 N py
275 -3.098485 10 N s 14 2.207644 1 O s
215 -2.197136 8 C py 343 2.200599 13 O s
244 2.088550 9 C py 399 2.064503 16 H s
Vector 264 Occ=0.000000D+00 E= 3.188199D+00
MO Center= 1.4D-01, 7.5D-01, 7.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.662440 6 C px 154 -0.624071 6 C pz
257 -0.597569 9 C dxy 181 -0.586573 7 C px
260 0.589337 9 C dyz 183 0.552576 7 C pz
123 -0.544861 5 C px 239 -0.537419 9 C px
218 0.531177 8 C px 102 0.527705 4 C px
Vector 265 Occ=0.000000D+00 E= 3.227145D+00
MO Center= 1.4D-02, 7.2D-01, -5.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.606491 4 C dxy 109 -0.554344 4 C dyz
112 -0.489834 4 C dxy 251 -0.460083 9 C dxy
115 0.446521 4 C dyz 193 0.429766 7 C dxy
196 -0.412649 7 C dyz 134 -0.392794 5 C dxx
139 0.377266 5 C dzz 255 -0.373376 9 C dzz
Vector 266 Occ=0.000000D+00 E= 3.260268D+00
MO Center= -2.9D-01, 2.0D-01, -3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.218456 9 C s 97 -6.402675 4 C s
213 -5.861161 8 C s 126 5.661321 5 C s
43 5.041619 2 N s 184 3.820712 7 C s
244 3.826972 9 C py 72 -3.549629 3 O s
275 3.549014 10 N s 300 3.139870 11 O s
Vector 267 Occ=0.000000D+00 E= 3.272922D+00
MO Center= 2.6D-01, 7.2D-01, 2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.445503 6 C px 135 0.441272 5 C dxy
154 -0.418066 6 C pz 164 0.404898 6 C dxy
167 -0.396552 6 C dyz 138 -0.380559 5 C dyz
197 -0.364286 7 C dzz 254 0.358928 9 C dyz
192 0.336873 7 C dxx 193 -0.326355 7 C dxy
Vector 268 Occ=0.000000D+00 E= 3.306342D+00
MO Center= 8.7D-01, -7.0D-01, 9.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -8.868375 11 O s 275 8.737455 10 N s
300 7.129687 11 O s 213 6.662160 8 C s
368 -5.388619 14 O s 242 -5.339119 9 C s
184 -5.083085 7 C s 215 4.526243 8 C py
159 -4.016197 6 C s 244 -3.919310 9 C py
Vector 269 Occ=0.000000D+00 E= 3.358836D+00
MO Center= -5.2D-02, -1.1D+00, 5.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.375436 13 O s 43 9.969153 2 N s
339 -8.316337 13 O s 242 -6.671033 9 C s
68 6.525755 3 O s 72 -6.537309 3 O s
130 -5.599184 5 C s 304 -5.605239 11 O s
275 -4.912858 10 N s 190 4.878319 7 C py
Vector 270 Occ=0.000000D+00 E= 3.374648D+00
MO Center= 7.4D-02, -8.1D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.092690 11 O s 300 -8.457784 11 O s
242 -7.921371 9 C s 343 -7.391423 13 O s
72 -6.567299 3 O s 68 6.189620 3 O s
43 5.636903 2 N s 339 5.488278 13 O s
368 -5.175744 14 O s 278 -4.816527 10 N pz
Vector 271 Occ=0.000000D+00 E= 3.386137D+00
MO Center= -1.5D+00, 9.4D-01, -1.7D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.747191 1 O s 10 -11.276460 1 O s
45 -9.819918 2 N py 72 -9.278592 3 O s
68 6.399208 3 O s 304 -5.831319 11 O s
43 -5.149111 2 N s 300 4.450482 11 O s
126 3.872368 5 C s 343 3.608647 13 O s
Vector 272 Occ=0.000000D+00 E= 3.417784D+00
MO Center= -1.3D-01, -2.9D-02, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.234818 13 O s 242 8.527506 9 C s
275 -7.965116 10 N s 339 -7.714306 13 O s
130 -6.807407 5 C s 159 5.936431 6 C s
14 -4.481416 1 O s 190 4.436719 7 C py
219 -4.228301 8 C py 101 -3.790135 4 C s
Vector 273 Occ=0.000000D+00 E= 3.423017D+00
MO Center= 2.5D-01, 2.2D-01, 2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 9.009572 14 O s 72 -6.359429 3 O s
43 5.744767 2 N s 275 4.904439 10 N s
130 -4.676005 5 C s 300 4.598714 11 O s
304 -4.599487 11 O s 68 4.441066 3 O s
188 4.431969 7 C s 155 -3.233225 6 C s
Vector 274 Occ=0.000000D+00 E= 3.435439D+00
MO Center= -1.0D-01, 7.2D-01, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.761141 9 C dxy 254 -0.731672 9 C dyz
112 0.681690 4 C dxy 115 -0.632920 4 C dyz
145 -0.530769 5 C dzz 135 0.517246 5 C dxy
260 0.497784 9 C dyz 257 -0.477231 9 C dxy
140 0.472691 5 C dxx 138 -0.414061 5 C dyz
Vector 275 Occ=0.000000D+00 E= 3.458714D+00
MO Center= -5.2D-01, 3.4D-01, -5.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.731719 4 C s 43 7.157985 2 N s
130 -4.259615 5 C s 188 3.976724 7 C s
72 -3.810598 3 O s 68 3.232868 3 O s
131 -3.087005 5 C px 133 -3.088361 5 C pz
213 -2.960087 8 C s 104 2.934626 4 C pz
Vector 276 Occ=0.000000D+00 E= 3.462936D+00
MO Center= -6.7D-03, 1.0D+00, -1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.749721 4 C s 39 3.340771 2 N s
242 -2.900920 9 C s 130 -2.638759 5 C s
389 -2.539009 15 H s 129 -2.513221 5 C pz
133 -2.448313 5 C pz 142 2.424091 5 C dxz
99 -2.411789 4 C py 186 2.404178 7 C py
Vector 277 Occ=0.000000D+00 E= 3.480771D+00
MO Center= 3.4D-01, 8.8D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.784807 7 C dxy 196 -0.753966 7 C dyz
199 -0.627781 7 C dxy 202 0.590398 7 C dyz
138 -0.495125 5 C dyz 225 0.475658 8 C dyz
135 0.466726 5 C dxy 167 0.463847 6 C dyz
222 -0.463275 8 C dxy 164 -0.452182 6 C dxy
Vector 278 Occ=0.000000D+00 E= 3.504848D+00
MO Center= 3.6D-01, 6.1D-01, 3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 -0.563995 7 C dzz 192 0.533611 7 C dxx
203 0.506009 7 C dzz 250 0.493503 9 C dxx
255 -0.487987 9 C dzz 198 -0.470830 7 C dxx
164 0.444558 6 C dxy 199 0.406900 7 C dxy
187 0.375903 7 C pz 216 -0.375420 8 C pz
Vector 279 Occ=0.000000D+00 E= 3.512968D+00
MO Center= 4.7D-01, 1.1D+00, 3.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.732850 14 O s 43 4.663146 2 N s
126 -3.181186 5 C s 130 -2.943831 5 C s
188 2.820231 7 C s 133 -2.652470 5 C pz
14 -2.580753 1 O s 131 -2.532207 5 C px
187 -2.527074 7 C pz 300 2.392277 11 O s
Vector 280 Occ=0.000000D+00 E= 3.533010D+00
MO Center= 2.3D-01, 8.4D-01, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.704904 5 C dxy 138 -0.668827 5 C dyz
141 -0.509074 5 C dxy 144 0.497086 5 C dyz
192 -0.474191 7 C dxx 222 0.450775 8 C dxy
197 0.442251 7 C dzz 228 -0.421176 8 C dxy
100 0.407850 4 C pz 98 -0.405670 4 C px
Vector 281 Occ=0.000000D+00 E= 3.556836D+00
MO Center= 3.4D-01, 3.5D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.821571 9 C s 155 -8.832740 6 C s
275 -5.086069 10 N s 99 4.439950 4 C py
368 3.754720 14 O s 339 -3.394419 13 O s
129 3.309613 5 C pz 127 3.191101 5 C px
271 -3.167668 10 N s 151 3.139992 6 C s
Vector 282 Occ=0.000000D+00 E= 3.569188D+00
MO Center= 2.1D-01, 5.8D-01, 1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.504807 9 C s 155 -7.673424 6 C s
97 -7.023791 4 C s 126 5.700462 5 C s
100 -4.691071 4 C pz 213 -4.697370 8 C s
98 -4.223907 4 C px 39 -4.133831 2 N s
244 3.897515 9 C py 129 3.244700 5 C pz
Vector 283 Occ=0.000000D+00 E= 3.591464D+00
MO Center= 1.5D-01, 4.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.681362 9 C s 213 -4.077747 8 C s
97 -3.570563 4 C s 186 -3.309023 7 C py
339 -3.007128 13 O s 155 2.909359 6 C s
343 2.440018 13 O s 275 -2.425815 10 N s
215 -2.163173 8 C py 68 -2.127968 3 O s
Vector 284 Occ=0.000000D+00 E= 3.621691D+00
MO Center= 9.9D-03, 7.1D-01, -5.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.603255 9 C s 275 -5.606392 10 N s
271 -4.584058 10 N s 126 -3.990451 5 C s
97 -3.767724 4 C s 304 3.572947 11 O s
215 -3.338751 8 C py 216 3.219942 8 C pz
43 3.000830 2 N s 130 2.973695 5 C s
Vector 285 Occ=0.000000D+00 E= 3.643585D+00
MO Center= 1.7D-01, 2.5D-01, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -0.706068 8 C dxx 106 0.687579 4 C dxy
112 -0.664584 4 C dxy 232 0.658542 8 C dzz
109 -0.642018 4 C dyz 115 0.617336 4 C dyz
221 0.619349 8 C dxx 199 -0.598208 7 C dxy
231 0.599660 8 C dyz 202 0.589993 7 C dyz
Vector 286 Occ=0.000000D+00 E= 3.668981D+00
MO Center= -2.1D-01, 8.3D-01, -3.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.825719 5 C s 99 6.459940 4 C py
213 5.678356 8 C s 245 -4.098649 9 C pz
243 -3.892815 9 C px 41 -3.448074 2 N py
39 3.349664 2 N s 98 2.545136 4 C px
343 2.330619 13 O s 112 -2.305903 4 C dxy
Vector 287 Occ=0.000000D+00 E= 3.685534D+00
MO Center= 4.0D-01, 5.6D-01, 3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.840523 8 C dxy 164 -0.732601 6 C dxy
231 -0.734354 8 C dyz 167 0.664077 6 C dyz
202 -0.660483 7 C dyz 199 0.637216 7 C dxy
193 -0.594877 7 C dxy 196 0.584634 7 C dyz
222 -0.583401 8 C dxy 256 -0.544486 9 C dxx
Vector 288 Occ=0.000000D+00 E= 3.688201D+00
MO Center= -3.4D-02, 2.8D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.262819 5 C s 184 -5.964850 7 C s
99 -5.680457 4 C py 186 5.167469 7 C py
214 4.978804 8 C px 216 4.861614 8 C pz
215 4.284661 8 C py 155 -4.077655 6 C s
242 3.583808 9 C s 245 3.465719 9 C pz
Vector 289 Occ=0.000000D+00 E= 3.700857D+00
MO Center= 2.2D-01, 5.2D-01, 1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.135925 8 C dxy 231 -1.008362 8 C dyz
222 -0.849289 8 C dxy 225 0.758976 8 C dyz
203 -0.636891 7 C dzz 198 0.622137 7 C dxx
111 -0.573591 4 C dxx 116 0.529409 4 C dzz
105 0.498006 4 C dxx 115 0.498065 4 C dyz
Vector 290 Occ=0.000000D+00 E= 3.724541D+00
MO Center= 7.2D-01, 4.6D-01, 7.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.185568 7 C s 97 5.731576 4 C s
275 4.947786 10 N s 213 -3.412529 8 C s
214 3.069571 8 C px 216 2.989093 8 C pz
215 2.874430 8 C py 300 2.884196 11 O s
43 -2.807017 2 N s 244 -2.680836 9 C py
Vector 291 Occ=0.000000D+00 E= 3.728724D+00
MO Center= -1.3D-01, 7.5D-01, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.918930 9 C dxy 260 -0.799883 9 C dyz
251 -0.677974 9 C dxy 254 0.595429 9 C dyz
116 0.572801 4 C dzz 111 -0.530078 4 C dxx
112 0.515747 4 C dxy 98 -0.512255 4 C px
163 0.497306 6 C dxx 168 -0.480016 6 C dzz
Vector 292 Occ=0.000000D+00 E= 3.757538D+00
MO Center= -7.1D-02, 8.9D-01, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.840091 6 C dxy 173 -0.839593 6 C dyz
111 -0.734984 4 C dxx 116 0.724903 4 C dzz
141 -0.718842 5 C dxy 156 -0.651782 6 C px
167 0.643365 6 C dyz 164 -0.637413 6 C dxy
158 0.615136 6 C pz 127 0.607306 5 C px
Vector 293 Occ=0.000000D+00 E= 3.800520D+00
MO Center= 2.9D-01, 6.3D-01, 2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.136987 4 C s 126 -14.338344 5 C s
155 13.847528 6 C s 242 -11.445535 9 C s
184 -10.438227 7 C s 213 9.353783 8 C s
244 -7.973399 9 C py 215 6.113666 8 C py
100 5.232294 4 C pz 128 5.045161 5 C py
Vector 294 Occ=0.000000D+00 E= 3.806568D+00
MO Center= 1.3D-01, 4.8D-01, 9.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -8.208628 8 C s 184 8.155116 7 C s
215 -4.810088 8 C py 155 -3.615686 6 C s
43 -3.526175 2 N s 14 3.116922 1 O s
186 -2.916980 7 C py 114 2.878585 4 C dyy
97 2.860102 4 C s 339 2.797172 13 O s
Vector 295 Occ=0.000000D+00 E= 3.852276D+00
MO Center= 5.8D-01, 1.3D+00, 5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.128647 6 C s 184 -10.564194 7 C s
213 8.614674 8 C s 126 -7.291334 5 C s
242 -6.718788 9 C s 97 5.635174 4 C s
215 5.046125 8 C py 187 4.804512 7 C pz
157 -4.507335 6 C py 185 4.524215 7 C px
Vector 296 Occ=0.000000D+00 E= 3.865928D+00
MO Center= 1.9D-01, 8.4D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.123575 4 C dxy 115 -1.064914 4 C dyz
199 -0.947459 7 C dxy 202 0.877688 7 C dyz
140 0.731101 5 C dxx 145 -0.689202 5 C dzz
174 -0.685692 6 C dzz 169 0.642036 6 C dxx
106 -0.627320 4 C dxy 261 0.628584 9 C dzz
Vector 297 Occ=0.000000D+00 E= 3.879727D+00
MO Center= 4.2D-01, 7.1D-01, 3.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.323207 7 C s 155 -3.341132 6 C s
368 3.190134 14 O s 126 3.069418 5 C s
275 -2.973943 10 N s 142 2.568844 5 C dxz
180 -2.494328 7 C s 389 -2.504835 15 H s
304 2.315363 11 O s 97 -2.263357 4 C s
Vector 298 Occ=0.000000D+00 E= 3.905589D+00
MO Center= 1.2D-03, 7.4D-01, -6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.947943 9 C s 213 -5.241934 8 C s
99 4.482681 4 C py 155 -3.478987 6 C s
399 -3.182055 16 H s 259 2.830889 9 C dyy
144 -2.761133 5 C dyz 238 2.638162 9 C s
141 -2.624497 5 C dxy 97 -2.489525 4 C s
Vector 299 Occ=0.000000D+00 E= 3.908060D+00
MO Center= -3.3D-01, -5.6D-01, -2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 -0.857380 10 N px 36 0.823677 2 N px
270 0.804403 10 N pz 38 -0.771155 2 N pz
218 0.758659 8 C px 220 -0.713520 8 C pz
276 -0.693277 10 N px 102 -0.688980 4 C px
104 0.645267 4 C pz 264 0.646504 10 N px
Vector 300 Occ=0.000000D+00 E= 3.924831D+00
MO Center= -3.8D-01, -9.7D-02, -4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.831035 2 N px 38 -0.780652 2 N pz
268 0.745174 10 N px 257 -0.726611 9 C dxy
260 0.728525 9 C dyz 270 -0.701385 10 N pz
32 -0.611147 2 N px 34 0.574451 2 N pz
98 0.570807 4 C px 100 -0.548815 4 C pz
Vector 301 Occ=0.000000D+00 E= 3.984006D+00
MO Center= 1.9D+00, -3.0D-01, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 0.875690 12 H px 326 -0.824264 12 H pz
218 0.698734 8 C px 220 -0.662063 8 C pz
327 -0.662284 12 H px 199 -0.622356 7 C dxy
329 0.621554 12 H pz 202 0.607731 7 C dyz
189 -0.544393 7 C px 191 0.518184 7 C pz
Vector 302 Occ=0.000000D+00 E= 3.993213D+00
MO Center= 4.9D-01, 3.0D-01, 4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.252646 4 C s 201 2.032163 7 C dyy
258 -1.851996 9 C dxz 339 -1.660648 13 O s
368 1.635997 14 O s 399 1.536560 16 H s
321 -1.511597 12 H s 300 1.487095 11 O s
43 -1.472878 2 N s 186 1.474257 7 C py
Vector 303 Occ=0.000000D+00 E= 4.044511D+00
MO Center= 1.2D-01, 7.6D-01, 5.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.048994 7 C s 115 -2.933013 4 C dyz
142 -2.902360 5 C dxz 155 -2.688231 6 C s
202 -2.631321 7 C dyz 114 2.611175 4 C dyy
112 -2.403429 4 C dxy 199 -2.225689 7 C dxy
230 2.064484 8 C dyy 213 -1.951630 8 C s
Vector 304 Occ=0.000000D+00 E= 4.103278D+00
MO Center= -7.2D-01, -1.3D+00, -6.4D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.834897 16 H px 404 -0.784426 16 H pz
405 -0.763878 16 H px 407 0.718123 16 H pz
257 -0.688070 9 C dxy 260 0.686013 9 C dyz
254 -0.589103 9 C dyz 251 0.584584 9 C dxy
218 -0.386555 8 C px 220 0.357481 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.109199D+00
MO Center= -1.6D-01, 4.9D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.004588 5 C s 213 -6.637756 8 C s
97 -6.497005 4 C s 155 -6.485832 6 C s
184 6.107292 7 C s 257 4.473770 9 C dxy
260 4.215181 9 C dyz 201 -4.165290 7 C dyy
114 3.896851 4 C dyy 231 3.885168 8 C dyz
Vector 306 Occ=0.000000D+00 E= 4.125413D+00
MO Center= -5.7D-01, 2.6D+00, -8.5D-01, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.846998 15 H px 394 -0.799458 15 H pz
395 -0.727983 15 H px 397 0.687987 15 H pz
135 -0.516869 5 C dxy 141 0.519374 5 C dxy
138 0.439713 5 C dyz 144 -0.426509 5 C dyz
129 -0.400002 5 C pz 127 0.391155 5 C px
Vector 307 Occ=0.000000D+00 E= 4.164690D+00
MO Center= 2.7D-01, 5.0D-01, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.627304 9 C s 213 -6.714268 8 C s
97 -4.045648 4 C s 216 3.344214 8 C pz
214 3.141821 8 C px 99 2.868730 4 C py
244 2.636878 9 C py 126 -2.560636 5 C s
238 -2.562986 9 C s 122 2.490360 5 C s
Vector 308 Occ=0.000000D+00 E= 4.208949D+00
MO Center= 9.0D-02, 2.7D-01, 7.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.695869 7 C s 213 -4.944078 8 C s
242 -3.494369 9 C s 130 3.182145 5 C s
97 3.157688 4 C s 113 2.936306 4 C dxz
188 -2.784713 7 C s 186 -2.544984 7 C py
216 -2.479936 8 C pz 159 -2.442071 6 C s
Vector 309 Occ=0.000000D+00 E= 4.220615D+00
MO Center= 3.4D-01, 5.5D-01, 3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 3.972668 15 H s 144 3.061419 5 C dyz
231 -3.064389 8 C dyz 228 -2.735865 8 C dxy
213 -2.628499 8 C s 260 -2.592807 9 C dyz
141 2.547561 5 C dxy 257 -2.557901 9 C dxy
99 -2.304016 4 C py 143 -2.290857 5 C dyy
Vector 310 Occ=0.000000D+00 E= 4.289979D+00
MO Center= 1.1D-01, 4.7D-01, 7.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.765753 9 C s 399 -5.722962 16 H s
155 5.561950 6 C s 238 5.109346 9 C s
259 4.766151 9 C dyy 151 -3.499302 6 C s
122 3.266729 5 C s 113 -3.161685 4 C dxz
97 2.972351 4 C s 201 2.937080 7 C dyy
Vector 311 Occ=0.000000D+00 E= 4.314356D+00
MO Center= 3.2D-01, 4.1D-01, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.270132 8 C s 242 -5.376973 9 C s
184 -3.221022 7 C s 271 -2.947467 10 N s
238 2.714688 9 C s 126 2.483740 5 C s
300 2.311728 11 O s 230 -2.042858 8 C dyy
259 2.030922 9 C dyy 209 -1.978509 8 C s
Vector 312 Occ=0.000000D+00 E= 4.343743D+00
MO Center= -4.7D-01, 7.7D-01, -5.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.584841 4 C s 242 -5.999076 9 C s
155 -3.627062 6 C s 184 3.642013 7 C s
126 -1.991474 5 C s 215 -1.815349 8 C py
127 1.772658 5 C px 129 1.741966 5 C pz
151 1.705441 6 C s 201 -1.576286 7 C dyy
Vector 313 Occ=0.000000D+00 E= 4.361406D+00
MO Center= 2.9D-01, -3.7D-01, 3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.938450 4 C s 242 -3.270026 9 C s
99 -3.066898 4 C py 201 -2.914968 7 C dyy
244 -1.992501 9 C py 151 1.832793 6 C s
300 1.825044 11 O s 229 1.794792 8 C dxz
155 -1.684655 6 C s 130 1.556910 5 C s
Vector 314 Occ=0.000000D+00 E= 4.376701D+00
MO Center= 1.6D+00, -1.7D-01, 1.7D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 5.125796 12 H s 368 -4.363085 14 O s
242 -3.709951 9 C s 372 -3.574968 14 O s
271 3.209356 10 N s 304 -3.050264 11 O s
399 -2.763388 16 H s 215 2.539427 8 C py
238 2.510171 9 C s 275 2.471527 10 N s
Vector 315 Occ=0.000000D+00 E= 4.427703D+00
MO Center= 6.3D-01, 4.0D-01, 6.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.147601 5 C s 184 3.715931 7 C s
300 -3.377923 11 O s 155 -3.084426 6 C s
231 2.354761 8 C dyz 97 -2.176971 4 C s
242 -2.172443 9 C s 304 2.051159 11 O s
228 2.022361 8 C dxy 275 -1.852354 10 N s
Vector 316 Occ=0.000000D+00 E= 4.502337D+00
MO Center= 5.1D-01, 5.2D-01, 4.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.898899 4 C s 126 -3.716178 5 C s
213 -3.201529 8 C s 368 2.945275 14 O s
130 2.651047 5 C s 114 -2.569458 4 C dyy
190 -2.224475 7 C py 343 -2.233741 13 O s
155 2.058440 6 C s 304 2.054215 11 O s
Vector 317 Occ=0.000000D+00 E= 4.526607D+00
MO Center= -3.6D-02, 1.9D-02, -4.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.360269 4 C s 114 -3.005423 4 C dyy
155 -2.844221 6 C s 142 2.401645 5 C dxz
186 2.278987 7 C py 113 2.027162 4 C dxz
214 1.953910 8 C px 216 1.916626 8 C pz
399 1.899013 16 H s 130 -1.870447 5 C s
Vector 318 Occ=0.000000D+00 E= 4.590862D+00
MO Center= -9.5D-01, 4.8D-01, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.518934 9 C s 99 4.209164 4 C py
97 -4.017291 4 C s 244 4.035903 9 C py
213 -3.645666 8 C s 215 -3.583021 8 C py
130 -2.952222 5 C s 114 2.779157 4 C dyy
257 2.709225 9 C dxy 209 2.582653 8 C s
Vector 319 Occ=0.000000D+00 E= 4.599609D+00
MO Center= 3.4D-02, -2.2D-01, 5.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.411646 4 C py 245 -4.764298 9 C pz
213 4.604145 8 C s 186 -4.473027 7 C py
260 -4.417771 9 C dyz 257 -4.374806 9 C dxy
243 -4.340641 9 C px 126 -4.170793 5 C s
231 -4.101240 8 C dyz 228 -3.906285 8 C dxy
Vector 320 Occ=0.000000D+00 E= 4.770246D+00
MO Center= -1.3D-01, 6.3D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.624034 7 C s 97 3.461117 4 C s
93 -2.780149 4 C s 389 -2.669232 15 H s
126 2.629909 5 C s 368 2.529556 14 O s
399 -2.224879 16 H s 200 -2.157556 7 C dxz
155 -2.009332 6 C s 201 1.976755 7 C dyy
Vector 321 Occ=0.000000D+00 E= 4.815111D+00
MO Center= -8.4D-02, 5.3D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 3.750900 16 H s 155 3.403666 6 C s
242 -3.194393 9 C s 389 -3.167274 15 H s
144 -2.833419 5 C dyz 257 -2.411721 9 C dxy
141 -2.396602 5 C dxy 271 2.209262 10 N s
260 -2.080622 9 C dyz 259 -1.996633 9 C dyy
Vector 322 Occ=0.000000D+00 E= 4.857713D+00
MO Center= -6.1D-01, -5.3D-02, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 3.405750 16 H s 238 -3.047024 9 C s
259 -2.896840 9 C dyy 209 2.529726 8 C s
39 -2.478964 2 N s 113 2.337337 4 C dxz
122 -2.239118 5 C s 230 2.180361 8 C dyy
114 2.162000 4 C dyy 93 2.054365 4 C s
Vector 323 Occ=0.000000D+00 E= 4.941935D+00
MO Center= -1.5D+00, 4.4D-01, -1.7D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.297423 2 N dxy 54 -1.241792 2 N dxy
51 -1.162240 2 N dyz 57 1.119903 2 N dyz
112 0.734360 4 C dxy 115 -0.707311 4 C dyz
52 0.373570 2 N dzz 58 -0.313079 2 N dzz
279 0.288199 10 N dxx 284 -0.289631 10 N dzz
Vector 324 Occ=0.000000D+00 E= 4.951247D+00
MO Center= 1.9D-01, -6.4D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.548942 10 N s 39 -3.202248 2 N s
273 2.698047 10 N py 213 -2.659953 8 C s
230 -2.223762 8 C dyy 216 -1.778462 8 C pz
231 1.759902 8 C dyz 186 -1.738494 7 C py
399 -1.723034 16 H s 214 -1.653283 8 C px
Vector 325 Occ=0.000000D+00 E= 4.953401D+00
MO Center= 3.7D-01, -1.2D+00, 5.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 -0.771489 10 N dyz 289 0.749685 10 N dyz
279 0.733994 10 N dxx 280 0.682979 10 N dxy
285 -0.682814 10 N dxx 286 -0.674405 10 N dxy
284 -0.665693 10 N dzz 290 0.613937 10 N dzz
227 0.509429 8 C dxx 232 -0.487260 8 C dzz
Vector 326 Occ=0.000000D+00 E= 4.966572D+00
MO Center= -1.1D+00, 4.9D-02, -1.2D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.839274 2 N dxx 52 -0.806340 2 N dzz
53 -0.731115 2 N dxx 58 0.699804 2 N dzz
280 0.690478 10 N dxy 283 -0.671981 10 N dyz
286 -0.655281 10 N dxy 289 0.637739 10 N dyz
51 -0.430040 2 N dyz 116 0.409101 4 C dzz
Vector 327 Occ=0.000000D+00 E= 4.987525D+00
MO Center= 6.2D-01, -1.4D+00, 8.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.057480 10 N dxy 286 -0.971831 10 N dxy
283 -0.880004 10 N dyz 289 0.812125 10 N dyz
284 0.688710 10 N dzz 228 -0.652196 8 C dxy
290 -0.609394 10 N dzz 231 0.597590 8 C dyz
279 -0.598621 10 N dxx 285 0.527277 10 N dxx
Vector 328 Occ=0.000000D+00 E= 5.091953D+00
MO Center= 1.5D+00, -1.7D+00, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 1.014117 11 O px 299 -0.953032 11 O pz
293 -0.823852 11 O px 295 0.774294 11 O pz
301 -0.664942 11 O px 303 0.625712 11 O pz
336 -0.425303 13 O px 338 0.399300 13 O pz
332 0.352127 13 O px 305 0.350176 11 O px
Vector 329 Occ=0.000000D+00 E= 5.122169D+00
MO Center= -1.5D+00, 9.6D-02, -1.6D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.702492 3 O px 7 0.681298 1 O px
67 0.660291 3 O pz 9 -0.640518 1 O pz
61 0.576516 3 O px 3 -0.559687 1 O px
63 -0.541909 3 O pz 5 0.526214 1 O pz
69 0.443804 3 O px 11 -0.433200 1 O px
Vector 330 Occ=0.000000D+00 E= 5.128771D+00
MO Center= 9.9D-02, -1.7D+00, 2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.930826 13 O px 338 -0.874552 13 O pz
332 -0.755095 13 O px 334 0.709440 13 O pz
340 -0.666464 13 O px 342 0.626096 13 O pz
276 -0.536852 10 N px 7 -0.508568 1 O px
278 0.502834 10 N pz 9 0.478637 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.137711D+00
MO Center= -1.9D+00, 2.3D-01, -2.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.826131 3 O px 67 -0.777291 3 O pz
44 -0.709421 2 N px 7 0.687937 1 O px
46 0.665371 2 N pz 61 -0.666758 3 O px
9 -0.646855 1 O pz 63 0.627312 3 O pz
69 -0.608951 3 O px 71 0.572923 3 O pz
Vector 332 Occ=0.000000D+00 E= 5.149875D+00
MO Center= -6.1D-01, 1.8D+00, -8.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.070847 5 C pz 131 1.859754 5 C px
271 1.718230 10 N s 126 -1.680835 5 C s
257 -1.676278 9 C dxy 260 -1.630588 9 C dyz
390 1.633616 15 H s 99 1.514895 4 C py
188 -1.494542 7 C s 113 1.394544 4 C dxz
Vector 333 Occ=0.000000D+00 E= 5.155151D+00
MO Center= -5.6D-01, -8.5D-01, -5.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.274127 9 C s 155 -3.474902 6 C s
184 3.048532 7 C s 257 2.702592 9 C dxy
231 2.636721 8 C dyz 260 2.583945 9 C dyz
228 2.509889 8 C dxy 188 -2.195191 7 C s
130 2.104806 5 C s 399 -2.069703 16 H s
Vector 334 Occ=0.000000D+00 E= 5.179745D+00
MO Center= 1.9D+00, 6.3D-01, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.142251 14 O px 367 -1.076197 14 O pz
189 -0.945476 7 C px 361 -0.909252 14 O px
191 0.894191 7 C pz 363 0.856899 14 O pz
369 -0.854314 14 O px 371 0.805891 14 O pz
218 0.768704 8 C px 220 -0.720571 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.203606D+00
MO Center= 3.5D-01, -1.7D+00, 5.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.362383 10 N s 343 -2.630467 13 O s
184 2.236045 7 C s 215 -1.982077 8 C py
399 1.731691 16 H s 277 -1.585030 10 N py
230 1.561359 8 C dyy 271 -1.253850 10 N s
242 1.168068 9 C s 304 -1.128997 11 O s
Vector 336 Occ=0.000000D+00 E= 5.224363D+00
MO Center= -1.2D+00, -1.5D-01, -1.3D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.095534 3 O s 45 3.716532 2 N py
130 3.672515 5 C s 188 -3.661172 7 C s
159 -3.196128 6 C s 131 2.861607 5 C px
133 2.793707 5 C pz 275 2.776430 10 N s
101 2.683115 4 C s 343 -2.666268 13 O s
Vector 337 Occ=0.000000D+00 E= 5.236253D+00
MO Center= -1.6D+00, 8.5D-01, -1.7D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.087422 2 N s 14 -3.020756 1 O s
188 -2.270264 7 C s 130 1.900531 5 C s
113 1.506505 4 C dxz 275 -1.485167 10 N s
144 1.465052 5 C dyz 141 1.391679 5 C dxy
46 -1.377706 2 N pz 104 1.377929 4 C pz
Vector 338 Occ=0.000000D+00 E= 5.250180D+00
MO Center= 1.3D+00, -1.4D+00, 1.5D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.899043 11 O s 130 4.753705 5 C s
188 -3.749806 7 C s 190 -3.602970 7 C py
162 2.994597 6 C pz 213 2.943930 8 C s
101 2.718309 4 C s 131 2.656673 5 C px
160 2.664211 6 C px 133 2.650057 5 C pz
Vector 339 Occ=0.000000D+00 E= 5.287365D+00
MO Center= -2.5D-01, 9.1D-01, -3.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.383872 2 N s 95 -2.138230 4 C py
115 -1.866356 4 C dyz 43 -1.842744 2 N s
182 1.796073 7 C py 112 -1.767314 4 C dxy
154 -1.644762 6 C pz 125 -1.608794 5 C pz
123 -1.599726 5 C px 99 -1.512772 4 C py
Vector 340 Occ=0.000000D+00 E= 5.386838D+00
MO Center= -8.4D-01, 1.3D-01, -9.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.318608 2 N s 242 -5.351587 9 C s
126 -5.170700 5 C s 155 4.059579 6 C s
271 4.060566 10 N s 114 -4.037949 4 C dyy
93 -3.309267 4 C s 97 3.215628 4 C s
184 -3.147509 7 C s 238 2.809123 9 C s
Vector 341 Occ=0.000000D+00 E= 5.528121D+00
MO Center= 2.0D-01, -8.8D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.130460 10 N s 39 -6.417930 2 N s
215 5.152273 8 C py 184 -3.198761 7 C s
267 -2.620508 10 N s 273 2.508810 10 N py
209 -2.433651 8 C s 98 -2.308504 4 C px
100 -2.301961 4 C pz 126 1.910492 5 C s
Vector 342 Occ=0.000000D+00 E= 5.609080D+00
MO Center= -5.8D-01, -3.7D-01, -5.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.939561 8 C dyz 273 1.924092 10 N py
228 1.805600 8 C dxy 114 1.634349 4 C dyy
289 -1.609268 10 N dyz 242 -1.493052 9 C s
56 -1.435927 2 N dyy 42 1.404943 2 N pz
286 -1.409947 10 N dxy 257 1.368710 9 C dxy
Vector 343 Occ=0.000000D+00 E= 5.665227D+00
MO Center= -4.4D-01, -6.8D-01, -4.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.001951 8 C py 273 1.992806 10 N py
231 1.713683 8 C dyz 100 -1.630443 4 C pz
228 1.562970 8 C dxy 98 -1.539576 4 C px
289 -1.513409 10 N dyz 42 -1.484881 2 N pz
40 -1.405051 2 N px 56 1.321260 2 N dyy
Vector 344 Occ=0.000000D+00 E= 5.685164D+00
MO Center= -2.0D-01, -2.9D-01, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.517616 4 C dyz 112 3.325027 4 C dxy
57 2.542598 2 N dyz 229 2.512089 8 C dxz
54 2.404941 2 N dxy 130 -2.149010 5 C s
230 -2.041725 8 C dyy 188 1.929281 7 C s
126 1.858128 5 C s 286 -1.795842 10 N dxy
Vector 345 Occ=0.000000D+00 E= 5.792494D+00
MO Center= -2.3D-01, -5.8D-01, -1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.593959 9 C s 238 -3.268015 9 C s
115 -3.217213 4 C dyz 112 -3.151488 4 C dxy
257 -2.728000 9 C dxy 259 -2.694031 9 C dyy
57 -2.581582 2 N dyz 260 -2.560351 9 C dyz
228 -2.451436 8 C dxy 399 2.412740 16 H s
Vector 346 Occ=0.000000D+00 E= 5.967678D+00
MO Center= 1.8D+00, 1.1D-01, 1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 2.626131 7 C py 215 1.872466 8 C py
229 -1.724113 8 C dxz 130 1.610803 5 C s
322 -1.576152 12 H s 202 -1.518006 7 C dyz
366 1.508120 14 O py 184 -1.403511 7 C s
214 1.370481 8 C px 188 -1.345396 7 C s
Vector 347 Occ=0.000000D+00 E= 6.185889D+00
MO Center= 1.5D+00, -9.6D-01, 1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.610196 10 N s 180 -1.460808 7 C s
229 1.408551 8 C dxz 287 -1.399282 10 N dxz
215 1.275612 8 C py 228 1.230407 8 C dxy
231 1.208748 8 C dyz 299 -1.211073 11 O pz
297 -1.127389 11 O px 144 -1.098045 5 C dyz
Vector 348 Occ=0.000000D+00 E= 6.373562D+00
MO Center= 7.0D-01, -6.9D-03, 7.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 2.593158 8 C dyz 228 2.409335 8 C dxy
155 -1.975434 6 C s 201 -1.901161 7 C dyy
200 1.479295 7 C dxz 39 -1.258100 2 N s
184 1.189281 7 C s 213 -1.152531 8 C s
183 1.135326 7 C pz 126 1.123963 5 C s
Vector 349 Occ=0.000000D+00 E= 6.400653D+00
MO Center= -9.8D-01, 5.6D-01, -1.1D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.053274 4 C dyy 213 -2.476126 8 C s
155 -2.422080 6 C s 126 2.145374 5 C s
184 2.050737 7 C s 56 -2.022823 2 N dyy
122 -1.973037 5 C s 231 1.975197 8 C dyz
201 -1.892196 7 C dyy 228 1.875887 8 C dxy
Vector 350 Occ=0.000000D+00 E= 6.507406D+00
MO Center= -1.4D+00, -1.3D-01, -1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.117609 2 N py 99 -1.762432 4 C py
41 1.438145 2 N py 57 -1.347824 2 N dyz
54 -1.276777 2 N dxy 72 1.274445 3 O s
66 1.218593 3 O py 8 1.180638 1 O py
337 -0.967301 13 O py 269 -0.946778 10 N py
Vector 351 Occ=0.000000D+00 E= 6.533009D+00
MO Center= 4.1D-02, -1.6D+00, 2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 -1.706001 13 O py 269 -1.630999 10 N py
238 1.559147 9 C s 229 -1.474985 8 C dxz
288 1.439271 10 N dyy 184 -1.406372 7 C s
343 -1.408697 13 O s 356 -1.284782 13 O dyy
37 -1.271232 2 N py 242 1.170926 9 C s
Vector 352 Occ=0.000000D+00 E= 6.841655D+00
MO Center= 5.1D-01, -2.6D+00, 7.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.869268 13 O dzz 347 0.818006 13 O dxx
348 -0.645933 13 O dxy 351 0.455904 13 O dyz
358 0.433636 13 O dzz 353 -0.408569 13 O dxx
354 0.316387 13 O dxy 357 -0.221834 13 O dyz
308 0.190513 11 O dxx 313 -0.179963 11 O dzz
Vector 353 Occ=0.000000D+00 E= 6.844520D+00
MO Center= -2.1D+00, 6.2D-01, -2.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.664492 1 O dyz 77 -0.665743 3 O dxy
19 -0.601773 1 O dxy 18 -0.579447 1 O dxx
80 0.540256 3 O dyz 23 0.520650 1 O dzz
81 -0.502915 3 O dzz 76 0.446686 3 O dxx
28 -0.308966 1 O dyz 83 0.305968 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.859135D+00
MO Center= -2.2D+00, 5.2D-01, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -0.693144 3 O dzz 76 0.660499 3 O dxx
18 0.633964 1 O dxx 23 -0.609133 1 O dzz
77 -0.422380 3 O dxy 87 0.343443 3 O dzz
82 -0.324592 3 O dxx 22 -0.318049 1 O dyz
24 -0.314735 1 O dxx 29 0.299708 1 O dzz
Vector 355 Occ=0.000000D+00 E= 6.883992D+00
MO Center= 1.8D+00, -1.0D+00, 2.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.161604 11 O dxy 312 -1.093717 11 O dyz
377 0.762746 14 O dxy 380 -0.717061 14 O dyz
315 -0.602270 11 O dxy 318 0.569345 11 O dyz
383 -0.380465 14 O dxy 386 0.356627 14 O dyz
348 0.251669 13 O dxy 351 -0.230794 13 O dyz
Vector 356 Occ=0.000000D+00 E= 6.935946D+00
MO Center= 2.7D-01, -2.4D+00, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.124127 4 C s 242 -2.047556 9 C s
275 -1.622114 10 N s 349 1.612480 13 O dxz
244 -0.937507 9 C py 99 -0.905187 4 C py
355 -0.871946 13 O dxz 213 0.832865 8 C s
215 -0.821302 8 C py 300 -0.808777 11 O s
Vector 357 Occ=0.000000D+00 E= 6.951311D+00
MO Center= -2.2D+00, 5.4D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.616913 2 N s 97 -1.719444 4 C s
213 -1.287530 8 C s 78 -1.232978 3 O dxz
20 -1.158287 1 O dxz 242 0.930962 9 C s
216 0.854996 8 C pz 155 -0.823342 6 C s
214 0.778872 8 C px 39 0.767078 2 N s
Vector 358 Occ=0.000000D+00 E= 6.988065D+00
MO Center= -1.9D+00, 4.2D-01, -2.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.079805 9 C s 213 -2.894403 8 C s
99 2.733579 4 C py 97 -2.194399 4 C s
41 -1.988025 2 N py 244 1.822255 9 C py
216 1.582888 8 C pz 214 1.483945 8 C px
20 1.197011 1 O dxz 100 -1.154074 4 C pz
Vector 359 Occ=0.000000D+00 E= 7.009470D+00
MO Center= 1.6D+00, -1.9D+00, 1.8D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -0.861128 11 O dzz 308 0.855787 11 O dxx
348 0.704146 13 O dxy 351 -0.670346 13 O dyz
319 0.567566 11 O dzz 314 -0.563979 11 O dxx
354 -0.490332 13 O dxy 357 0.468063 13 O dyz
285 -0.312657 10 N dxx 290 0.294493 10 N dzz
Vector 360 Occ=0.000000D+00 E= 7.037376D+00
MO Center= -2.2D+00, 6.9D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.855028 1 O dxy 80 -0.737504 3 O dyz
22 -0.720802 1 O dyz 77 0.697383 3 O dxy
25 -0.609338 1 O dxy 54 -0.567605 2 N dxy
57 0.532265 2 N dyz 86 0.528256 3 O dyz
28 0.515112 1 O dyz 83 -0.501369 3 O dxy
Vector 361 Occ=0.000000D+00 E= 7.051791D+00
MO Center= 8.7D-01, -2.4D+00, 1.2D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 -1.030210 13 O dyz 348 1.009172 13 O dxy
357 0.702720 13 O dyz 354 -0.688376 13 O dxy
347 0.500742 13 O dxx 308 -0.465818 11 O dxx
313 0.466882 11 O dzz 352 -0.406492 13 O dzz
272 0.373847 10 N px 274 -0.350342 10 N pz
Vector 362 Occ=0.000000D+00 E= 7.075139D+00
MO Center= -2.2D+00, 5.4D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.976627 3 O dxy 80 0.962962 3 O dyz
19 0.958104 1 O dxy 22 -0.864069 1 O dyz
83 0.668471 3 O dxy 86 -0.658979 3 O dyz
25 -0.651952 1 O dxy 28 0.588188 1 O dyz
40 -0.386726 2 N px 42 0.363491 2 N pz
Vector 363 Occ=0.000000D+00 E= 7.095068D+00
MO Center= 2.0D+00, 6.5D-01, 2.0D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.992885 14 O dxx 381 -0.973568 14 O dzz
382 -0.670273 14 O dxx 387 0.657805 14 O dzz
203 0.376093 7 C dzz 198 -0.360971 7 C dxx
369 0.328151 14 O px 371 -0.307619 14 O pz
380 -0.297160 14 O dyz 386 0.191136 14 O dyz
Vector 364 Occ=0.000000D+00 E= 7.138455D+00
MO Center= 1.9D+00, -1.7D-01, 2.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.161043 14 O dxy 380 -1.060741 14 O dyz
309 -0.799691 11 O dxy 383 -0.789426 14 O dxy
312 0.755288 11 O dyz 386 0.721185 14 O dyz
315 0.541794 11 O dxy 318 -0.509237 11 O dyz
199 0.341813 7 C dxy 202 -0.327683 7 C dyz
Vector 365 Occ=0.000000D+00 E= 7.170723D+00
MO Center= -2.1D+00, 6.3D-01, -2.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -1.213111 8 C s 41 1.125808 2 N py
21 -0.736657 1 O dyy 126 0.730298 5 C s
79 0.712562 3 O dyy 242 0.672680 9 C s
99 -0.644822 4 C py 68 0.606266 3 O s
27 0.542447 1 O dyy 10 -0.538748 1 O s
Vector 366 Occ=0.000000D+00 E= 7.207005D+00
MO Center= 8.9D-01, -2.3D+00, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.208892 10 N s 97 2.087524 4 C s
155 1.908711 6 C s 242 -1.881819 9 C s
215 1.828596 8 C py 184 -1.611818 7 C s
244 -1.423633 9 C py 126 -1.138872 5 C s
274 -0.965077 10 N pz 272 -0.876236 10 N px
Vector 367 Occ=0.000000D+00 E= 7.298967D+00
MO Center= 2.3D-01, -5.1D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.936609 10 N s 39 1.696462 2 N s
215 1.239915 8 C py 273 1.193347 10 N py
184 -1.160704 7 C s 300 -1.128267 11 O s
368 1.112625 14 O s 399 -1.112027 16 H s
42 1.104007 2 N pz 100 1.066882 4 C pz
Vector 368 Occ=0.000000D+00 E= 7.330275D+00
MO Center= -1.7D-01, -4.3D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.625839 2 N s 271 -3.000487 10 N s
126 -2.491708 5 C s 300 2.421719 11 O s
100 2.064806 4 C pz 98 2.034829 4 C px
155 1.820451 6 C s 43 1.699969 2 N s
215 -1.549356 8 C py 42 1.491937 2 N pz
Vector 369 Occ=0.000000D+00 E= 7.355523D+00
MO Center= 1.0D+00, -1.1D+00, 1.2D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.953311 8 C py 275 2.675801 10 N s
300 2.619059 11 O s 39 -2.550543 2 N s
368 2.221083 14 O s 271 1.868776 10 N s
184 -1.786769 7 C s 213 -1.672188 8 C s
274 -1.282791 10 N pz 244 -1.160455 9 C py
Vector 370 Occ=0.000000D+00 E= 7.477114D+00
MO Center= 1.1D+00, -2.7D-01, 1.2D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.941854 14 O s 271 -3.845089 10 N s
155 -3.226490 6 C s 187 -2.630964 7 C pz
185 -2.332482 7 C px 180 -2.022386 7 C s
215 -1.967385 8 C py 369 -1.710043 14 O px
201 -1.701503 7 C dyy 371 -1.708656 14 O pz
Vector 371 Occ=0.000000D+00 E= 7.501788D+00
MO Center= 1.1D+00, -1.1D+00, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.572710 13 O s 368 -3.244384 14 O s
273 2.433556 10 N py 242 -2.275762 9 C s
216 -1.889459 8 C pz 214 -1.720916 8 C px
341 1.463774 13 O py 187 1.427437 7 C pz
185 1.272788 7 C px 180 1.206632 7 C s
Vector 372 Occ=0.000000D+00 E= 7.510493D+00
MO Center= -1.5D+00, 3.8D-01, -1.6D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.855642 3 O s 368 -2.857919 14 O s
10 2.728802 1 O s 43 2.527796 2 N s
242 -1.914397 9 C s 155 1.758082 6 C s
70 1.518281 3 O py 271 1.496812 10 N s
35 -1.480449 2 N s 12 -1.470760 1 O py
Vector 373 Occ=0.000000D+00 E= 7.551110D+00
MO Center= -1.4D+00, 1.7D-01, -1.5D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -4.656917 2 N py 68 -4.663688 3 O s
10 4.319872 1 O s 99 4.035475 4 C py
126 -2.786580 5 C s 300 -1.881651 11 O s
186 -1.651481 7 C py 242 1.642862 9 C s
70 -1.476925 3 O py 339 1.454702 13 O s
Vector 374 Occ=0.000000D+00 E= 7.572757D+00
MO Center= 8.9D-01, -1.2D+00, 1.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.296505 9 C s 300 4.747725 11 O s
339 -4.465422 13 O s 216 4.129286 8 C pz
214 3.957978 8 C px 273 -3.619438 10 N py
272 -2.936308 10 N px 274 -2.778036 10 N pz
184 -2.702727 7 C s 10 2.468142 1 O s
Vector 375 Occ=0.000000D+00 E= 7.679218D+00
MO Center= 2.0D+00, 5.1D-01, 2.0D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.241810 8 C s 328 -2.133835 12 H py
186 2.070003 7 C py 321 -2.023800 12 H s
215 1.965243 8 C py 372 -1.888016 14 O s
370 -1.866190 14 O py 185 1.466200 7 C px
385 1.450707 14 O dyy 187 1.358379 7 C pz
Vector 376 Occ=0.000000D+00 E= 7.708040D+00
MO Center= 1.8D+00, -8.4D-01, 2.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.386347 10 N s 130 -2.706720 5 C s
339 2.637333 13 O s 188 2.462798 7 C s
273 2.224571 10 N py 190 2.061596 7 C py
216 -1.725488 8 C pz 213 -1.714307 8 C s
300 -1.703674 11 O s 242 -1.653145 9 C s
Vector 377 Occ=0.000000D+00 E= 8.753362D+00
MO Center= -1.4D-01, 5.6D-01, -2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.067410 9 C s 97 4.015728 4 C s
122 3.241343 5 C s 93 3.077986 4 C s
43 -3.024349 2 N s 213 2.798667 8 C s
151 2.467071 6 C s 242 2.419759 9 C s
209 2.040665 8 C s 155 1.913153 6 C s
Vector 378 Occ=0.000000D+00 E= 8.815990D+00
MO Center= 2.5D-01, 9.6D-01, 1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.603381 6 C s 238 -3.711753 9 C s
126 3.404028 5 C s 184 3.350199 7 C s
213 -2.910535 8 C s 97 -2.688854 4 C s
122 2.477028 5 C s 180 2.165983 7 C s
163 -1.741829 6 C dxx 166 -1.740531 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.889594D+00
MO Center= 4.2D-01, 3.8D-01, 4.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.827326 8 C s 209 3.949270 8 C s
180 3.786378 7 C s 184 3.373981 7 C s
97 -3.166635 4 C s 275 -3.098069 10 N s
93 -2.542403 4 C s 122 -2.503322 5 C s
221 -2.021802 8 C dxx 224 -2.023476 8 C dyy
Vector 380 Occ=0.000000D+00 E= 9.030385D+00
MO Center= 2.8D-01, 7.4D-01, 2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.426944 7 C s 97 5.758541 4 C s
213 -4.372900 8 C s 180 3.389826 7 C s
155 -3.330620 6 C s 93 3.130824 4 C s
43 -2.286923 2 N s 151 -2.165688 6 C s
126 -2.134971 5 C s 198 -1.948531 7 C dxx
Vector 381 Occ=0.000000D+00 E= 9.045162D+00
MO Center= 5.1D-02, 5.2D-01, 4.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.054099 8 C s 242 -5.590952 9 C s
126 3.820355 5 C s 155 -3.180992 6 C s
122 3.139852 5 C s 238 -3.021604 9 C s
151 -2.683962 6 C s 209 2.573968 8 C s
188 2.504740 7 C s 97 2.370590 4 C s
Vector 382 Occ=0.000000D+00 E= 9.172313D+00
MO Center= 6.3D-02, 1.1D+00, -3.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.507742 6 C s 126 -7.161390 5 C s
97 6.938138 4 C s 242 -6.309131 9 C s
184 -5.376494 7 C s 213 5.028457 8 C s
151 3.282963 6 C s 122 -2.675944 5 C s
238 -2.489535 9 C s 130 2.193051 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282537D+01
MO Center= -1.2D+00, 1.6D-01, -1.3D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.618739 2 N s 35 6.045374 2 N s
271 -3.528516 10 N s 267 -3.044194 10 N s
47 -2.892697 2 N dxx 52 -2.892499 2 N dzz
50 -2.864006 2 N dyy 53 -2.379286 2 N dxx
56 -2.390602 2 N dyy 58 -2.377189 2 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284789D+01
MO Center= 4.1D-01, -1.2D+00, 5.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.100118 10 N s 267 5.928801 10 N s
39 3.266003 2 N s 35 3.064303 2 N s
279 -2.887717 10 N dxx 282 -2.878366 10 N dyy
284 -2.887888 10 N dzz 285 -2.477765 10 N dxx
290 -2.475365 10 N dzz 288 -2.427631 10 N dyy
Vector 385 Occ=0.000000D+00 E= 1.792859D+01
MO Center= 1.1D+00, -1.9D+00, 1.3D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.363618 10 N s 296 5.258491 11 O s
335 4.908043 13 O s 300 4.860143 11 O s
339 4.777670 13 O s 304 -4.212082 11 O s
343 -4.179730 13 O s 159 -2.711144 6 C s
308 -2.300957 11 O dxx 313 -2.302013 11 O dzz
Vector 386 Occ=0.000000D+00 E= 1.793956D+01
MO Center= -1.9D+00, 4.1D-01, -2.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.474174 2 N s 64 5.176032 3 O s
68 5.089804 3 O s 130 -5.092561 5 C s
6 5.025920 1 O s 10 4.806497 1 O s
14 -4.564246 1 O s 72 -4.575774 3 O s
188 4.514002 7 C s 133 -4.116293 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.797180D+01
MO Center= 1.8D+00, 5.4D-01, 1.9D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.314502 14 O s 364 7.177298 14 O s
376 -3.204930 14 O dxx 381 -3.204173 14 O dzz
379 -3.183068 14 O dyy 385 -2.847666 14 O dyy
382 -2.761834 14 O dxx 387 -2.764512 14 O dzz
360 -1.917778 14 O s 275 1.905057 10 N s
Vector 388 Occ=0.000000D+00 E= 1.812396D+01
MO Center= -2.0D+00, 4.0D-01, -2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.173129 1 O s 72 -7.091117 3 O s
68 5.878481 3 O s 10 -5.777367 1 O s
45 -5.686840 2 N py 64 5.072854 3 O s
6 -4.993636 1 O s 76 -2.292612 3 O dxx
79 -2.293808 3 O dyy 81 -2.292102 3 O dzz
Vector 389 Occ=0.000000D+00 E= 1.814272D+01
MO Center= 1.0D+00, -2.0D+00, 1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.549413 11 O s 343 -7.430611 13 O s
300 -6.265750 11 O s 339 5.976186 13 O s
296 -5.009295 11 O s 335 4.834426 13 O s
276 -3.870399 10 N px 278 -3.828101 10 N pz
277 -3.033516 10 N py 190 -2.488628 7 C py
Vector 390 Occ=0.000000D+00 E= 3.500989D+01
MO Center= 2.3D-01, 1.2D+00, 1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.625169 6 C s 151 4.490295 6 C s
242 3.249651 9 C s 147 -3.078005 6 C s
97 2.792672 4 C s 122 2.779633 5 C s
238 2.777071 9 C s 213 2.596462 8 C s
43 -2.387073 2 N s 234 -2.024649 9 C s
Vector 391 Occ=0.000000D+00 E= 3.594680D+01
MO Center= -6.6D-02, 1.2D+00, -1.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.766274 5 C s 155 -5.211635 6 C s
122 4.552473 5 C s 213 3.555164 8 C s
118 -3.433100 5 C s 188 3.147892 7 C s
130 -2.925466 5 C s 159 2.706394 6 C s
242 -2.566241 9 C s 133 -2.269785 5 C pz
Vector 392 Occ=0.000000D+00 E= 3.604813D+01
MO Center= 4.7D-01, 8.7D-01, 4.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.640274 4 C s 184 5.625494 7 C s
126 -4.249157 5 C s 180 4.055595 7 C s
176 -3.165462 7 C s 213 3.064388 8 C s
122 -2.476182 5 C s 209 2.442433 8 C s
198 -2.191843 7 C dxx 203 -2.183261 7 C dzz
Vector 393 Occ=0.000000D+00 E= 3.621872D+01
MO Center= 3.8D-01, 4.7D-01, 3.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.647211 8 C s 184 6.604049 7 C s
97 -5.952901 4 C s 238 -3.597595 9 C s
242 3.557010 9 C s 180 3.219271 7 C s
151 3.160933 6 C s 176 -2.855954 7 C s
93 -2.404025 4 C s 201 -2.328267 7 C dyy
Vector 394 Occ=0.000000D+00 E= 3.634294D+01
MO Center= -1.4D-01, 8.8D-02, -1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.501529 4 C s 213 -7.203356 8 C s
93 4.022750 4 C s 209 -3.787905 8 C s
43 -3.459679 2 N s 89 -3.328006 4 C s
205 3.215027 8 C s 230 2.775366 8 C dyy
111 -2.517881 4 C dxx 116 -2.528585 4 C dzz
Vector 395 Occ=0.000000D+00 E= 3.659489D+01
MO Center= 3.7D-02, 4.3D-01, -1.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.409929 9 C s 184 4.680273 7 C s
242 4.633314 9 C s 155 -4.059003 6 C s
151 -3.937354 6 C s 213 -3.925283 8 C s
126 3.556175 5 C s 97 -3.474839 4 C s
234 -3.259222 9 C s 147 2.357222 6 C s
Vector 396 Occ=0.000000D+00 E= 5.101956D+01
MO Center= -8.5D-01, -1.7D-01, -8.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.823304 2 N s 271 -4.952163 10 N s
35 4.401377 2 N s 31 -3.645739 2 N s
267 -3.148689 10 N s 263 2.630701 10 N s
53 -2.268973 2 N dxx 58 -2.266890 2 N dzz
30 2.147342 2 N s 56 -2.155564 2 N dyy
Vector 397 Occ=0.000000D+00 E= 5.124216D+01
MO Center= 2.7D-02, -9.1D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.248982 10 N s 39 4.918162 2 N s
267 4.324556 10 N s 263 -3.662679 10 N s
35 3.185776 2 N s 31 -2.641249 2 N s
285 -2.372216 10 N dxx 290 -2.375744 10 N dzz
288 -2.273732 10 N dyy 262 2.151034 10 N s
Vector 398 Occ=0.000000D+00 E= 6.775451D+01
MO Center= -1.5D+00, 4.5D-01, -1.6D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.594384 2 N s 10 4.791360 1 O s
14 -4.695488 1 O s 68 4.654232 3 O s
72 -4.445115 3 O s 130 -3.804904 5 C s
6 3.432855 1 O s 64 3.216127 3 O s
188 3.207167 7 C s 133 -2.959151 5 C pz
Vector 399 Occ=0.000000D+00 E= 6.783050D+01
MO Center= 8.3D-01, -1.0D+00, 9.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.581424 10 N s 159 -4.982779 6 C s
130 4.847685 5 C s 43 -4.671388 2 N s
188 -4.634517 7 C s 133 3.943338 5 C pz
131 3.832618 5 C px 300 3.823791 11 O s
339 3.777994 13 O s 368 -3.783502 14 O s
Vector 400 Occ=0.000000D+00 E= 6.792707D+01
MO Center= 1.4D+00, -6.2D-01, 1.5D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.123075 14 O s 275 5.885009 10 N s
343 -5.084906 13 O s 339 4.631798 13 O s
364 3.904348 14 O s 360 -3.365151 14 O s
335 3.062905 13 O s 331 -2.609058 13 O s
219 2.357229 8 C py 385 -2.108010 14 O dyy
Vector 401 Occ=0.000000D+00 E= 6.842694D+01
MO Center= -2.1D+00, 4.9D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.311064 1 O s 72 -8.177632 3 O s
45 -6.694146 2 N py 68 6.193787 3 O s
10 -6.124457 1 O s 64 3.563378 3 O s
6 -3.533903 1 O s 60 -3.087988 3 O s
2 3.059699 1 O s 82 -1.967769 3 O dxx
Vector 402 Occ=0.000000D+00 E= 6.867225D+01
MO Center= 1.4D+00, -1.9D+00, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.163433 11 O s 343 -7.786745 13 O s
300 -7.232281 11 O s 339 5.594140 13 O s
276 -4.552921 10 N px 278 -4.533645 10 N pz
296 -3.876597 11 O s 292 3.417055 11 O s
277 -3.248765 10 N py 335 2.868902 13 O s
center of mass
--------------
x = 0.00144877 y = -0.03628074 z = 0.00494627
moments of inertia (a.u.)
------------------
3045.142452852335 437.478002269294 -1475.295223541525
437.478002269294 2974.291032492034 600.963358501461
-1475.295223541525 600.963358501461 2766.997618982681
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.296133 -0.506516 -0.506516 0.716899
1 0 1 0 -1.360954 0.573413 0.573413 -2.507780
1 0 0 1 -0.184385 -0.591230 -0.591230 0.998074
2 2 0 0 -69.763265 -376.827422 -376.827422 683.891580
2 1 1 0 -1.059005 110.079028 110.079028 -221.217061
2 1 0 1 -14.911282 -381.635602 -381.635602 748.359921
2 0 2 0 -80.250134 -403.776077 -403.776077 727.302020
2 0 1 1 1.224879 153.020541 153.020541 -304.816203
2 0 0 2 -71.618404 -448.263964 -448.263964 824.909524
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.057981 3.255079 -4.626864 -0.000523 0.003371 -0.000868
2 N -3.392909 1.206137 -3.723725 0.000706 -0.002903 0.001017
3 O -4.259478 -0.839046 -4.449555 -0.000163 -0.001056 -0.000069
4 C -1.503723 1.226179 -1.716632 -0.002803 0.001589 -0.003134
5 C -0.457104 3.570264 -0.826857 0.005975 -0.002167 0.006515
6 C 1.333690 3.835166 1.052662 0.001720 0.007974 0.001094
7 C 2.073779 1.447101 2.066582 0.002962 0.009289 0.002266
8 C 1.054688 -0.972973 1.215878 0.010798 -0.011817 0.012618
9 C -0.781073 -1.050024 -0.729252 -0.005113 0.001502 -0.005561
10 N 1.841075 -3.239202 2.267996 -0.016011 0.009187 -0.017979
11 O 3.542459 -3.174370 4.071571 0.011905 0.009918 0.011707
12 H 3.957779 -0.723710 4.277093 0.002110 -0.024884 0.004700
13 O 1.035563 -5.307875 1.608309 0.004678 0.001548 0.004851
14 O 3.750083 1.283008 3.861692 -0.013163 0.001613 -0.014195
15 H -1.233923 5.198076 -1.806161 -0.002676 -0.002069 -0.002637
16 H -1.550828 -2.819344 -1.378259 -0.000403 -0.001095 -0.000326
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 75.07 |
----------------------------------------
| WALL | 0.04 | 75.20 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -716.11580241 -2.7D-03 0.02371 0.00630 0.02344 0.08124 5807.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23607 0.00344
2 Stretch 2 3 1.23657 0.00101
3 Stretch 2 4 1.45863 -0.00007
4 Stretch 4 5 1.43775 0.00157
5 Stretch 4 9 1.36752 0.00016
6 Stretch 5 6 1.38091 -0.00037
7 Stretch 5 15 1.08607 0.00063
8 Stretch 6 7 1.42766 0.00270
9 Stretch 7 8 1.46066 0.00732
10 Stretch 7 14 1.30261 -0.01942
11 Stretch 8 9 1.41593 0.00783
12 Stretch 8 10 1.38612 0.00578
13 Stretch 9 16 1.07727 0.00121
14 Stretch 10 11 1.31251 0.02115
15 Stretch 10 13 1.22553 -0.00439
16 Stretch 11 12 1.31981 -0.02371
17 Bend 1 2 3 122.82215 0.00046
18 Bend 1 2 4 118.05391 -0.00046
19 Bend 2 4 5 120.58094 -0.00050
20 Bend 2 4 9 117.61093 -0.00090
21 Bend 3 2 4 119.12395 0.00000
22 Bend 4 5 6 126.00179 0.00367
23 Bend 4 5 15 112.47117 -0.00414
24 Bend 4 9 8 116.37504 0.00126
25 Bend 4 9 16 122.54673 -0.00058
26 Bend 5 4 9 121.80812 0.00140
27 Bend 5 6 7 111.65895 -0.00175
28 Bend 6 5 15 121.52702 0.00047
29 Bend 6 7 8 123.98419 0.00294
30 Bend 6 7 14 121.32445 -0.00168
31 Bend 7 8 9 120.17188 -0.00752
32 Bend 7 8 10 121.59539 0.01565
33 Bend 8 7 14 114.69136 -0.00126
34 Bend 8 9 16 121.07823 -0.00068
35 Bend 8 10 11 118.38555 0.01947
36 Bend 8 10 13 123.64040 -0.00646
37 Bend 9 8 10 118.23271 -0.00814
38 Bend 10 11 12 101.52723 0.01206
39 Bend 11 10 13 117.97404 -0.01301
40 Torsion 1 2 4 5 0.01465 -0.00000
41 Torsion 1 2 4 9 179.97806 -0.00000
42 Torsion 2 4 5 6 179.99300 -0.00000
43 Torsion 2 4 5 15 0.03711 0.00000
44 Torsion 2 4 9 8 -179.99454 0.00000
45 Torsion 2 4 9 16 0.01302 0.00000
46 Torsion 3 2 4 5 -179.98199 0.00000
47 Torsion 3 2 4 9 -0.01858 0.00000
48 Torsion 4 5 6 7 0.01445 0.00000
49 Torsion 4 9 8 7 -0.01024 0.00000
50 Torsion 4 9 8 10 -179.96446 -0.00001
51 Torsion 5 4 9 8 -0.03161 0.00000
52 Torsion 5 4 9 16 179.97596 -0.00000
53 Torsion 5 6 7 8 -0.05794 -0.00000
54 Torsion 5 6 7 14 179.93712 -0.00002
55 Torsion 6 5 4 9 0.03115 0.00000
56 Torsion 6 7 8 9 0.05941 0.00000
57 Torsion 6 7 8 10 -179.98795 -0.00000
58 Torsion 7 6 5 15 179.96663 -0.00000
59 Torsion 7 8 9 16 179.98231 0.00000
60 Torsion 7 8 10 11 0.05007 0.00004
61 Torsion 7 8 10 13 -179.95560 0.00001
62 Torsion 8 10 11 12 -0.04891 0.00001
63 Torsion 9 4 5 15 -179.92474 0.00000
64 Torsion 9 8 7 14 -179.93595 0.00002
65 Torsion 9 8 10 11 -179.99640 0.00003
66 Torsion 9 8 10 13 -0.00207 0.00001
67 Torsion 10 8 7 14 0.01670 0.00001
68 Torsion 10 8 9 16 0.02809 -0.00000
69 Torsion 12 11 10 13 179.95644 0.00004
Restricting large step in mode 14 eval= 3.6D-02 step= 3.3D-01 new= 3.0D-01
Restricting overall step due to large component. alpha= 0.94
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.77981E-07
Largest S eigenvalue : 8.83307E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.78D-07 1.34D-06 2.04D-06 5.88D-06 8.83D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 5812.3
Time prior to 1st pass: 5812.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1094127638 -1.48D+03 1.18D-03 8.35D-02 5846.1
d= 0,ls=0.0,diis 2 -716.1210622819 -1.16D-02 4.06D-04 1.25D-02 5879.6
d= 0,ls=0.0,diis 3 -716.1183209340 2.74D-03 2.78D-04 3.98D-02 5913.4
d= 0,ls=0.0,diis 4 -716.1223208558 -4.00D-03 5.07D-05 5.95D-04 5946.6
d= 0,ls=0.0,diis 5 -716.1223440162 -2.32D-05 2.66D-05 3.46D-04 5981.3
d= 0,ls=0.0,diis 6 -716.1223779511 -3.39D-05 9.84D-06 1.29D-05 6014.2
d= 0,ls=0.0,diis 7 -716.1223784439 -4.93D-07 5.18D-06 7.92D-06 6047.5
Total DFT energy = -716.122378443911
One electron energy = -2508.792138978322
Coulomb energy = 1118.548386359825
Exchange-Corr. energy = -90.539428266408
Nuclear repulsion energy = 764.660802440995
Numeric. integr. density = 93.999968160889
Total iterative time = 235.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905434D+01
MO Center= 5.3D-01, -2.8D+00, 8.3D-01, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552671 13 O s 331 0.463222 13 O s
343 -0.056949 13 O s 339 0.045707 13 O s
275 0.039082 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905364D+01
MO Center= 1.9D+00, -1.7D+00, 2.1D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552680 11 O s 292 0.463186 11 O s
304 -0.056409 11 O s 300 0.046514 11 O s
275 0.035866 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904755D+01
MO Center= -2.1D+00, 1.7D+00, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552696 1 O s 2 0.463253 1 O s
14 -0.056312 1 O s 10 0.044571 1 O s
43 0.040590 2 N s 45 0.028897 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904497D+01
MO Center= -2.2D+00, -4.4D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552695 3 O s 60 0.463245 3 O s
72 -0.055927 3 O s 68 0.045070 3 O s
43 0.041047 2 N s 45 -0.028389 2 N py
Vector 5 Occ=2.000000D+00 E=-1.902872D+01
MO Center= 2.0D+00, 7.1D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552701 14 O s 360 0.463200 14 O s
368 0.041230 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444468D+01
MO Center= 9.7D-01, -1.7D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559277 10 N s 263 0.457660 10 N s
271 0.050834 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443827D+01
MO Center= -1.8D+00, 6.6D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559271 2 N s 31 0.457682 2 N s
39 0.050959 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013634D+01
MO Center= 1.1D+00, 7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565263 7 C s 176 0.452830 7 C s
184 0.057128 7 C s 180 0.033117 7 C s
Vector 9 Occ=2.000000D+00 E=-1.012146D+01
MO Center= 5.6D-01, -5.3D-01, 6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565191 8 C s 205 0.452529 8 C s
213 0.071478 8 C s 209 0.030524 8 C s
Vector 10 Occ=2.000000D+00 E=-1.010841D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565134 4 C s 89 0.452515 4 C s
97 0.076114 4 C s 43 -0.035914 2 N s
93 0.030648 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008925D+01
MO Center= -4.2D-01, -5.6D-01, -3.9D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565083 9 C s 234 0.452548 9 C s
238 0.045568 9 C s 155 0.026400 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005705D+01
MO Center= -2.4D-01, 1.9D+00, -4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565180 5 C s 118 0.452853 5 C s
126 0.050936 5 C s 122 0.036673 5 C s
Vector 13 Occ=2.000000D+00 E=-9.995988D+00
MO Center= 7.1D-01, 2.0D+00, 5.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565160 6 C s 147 0.453171 6 C s
151 0.041879 6 C s 155 0.035025 6 C s
242 0.026325 9 C s
Vector 14 Occ=2.000000D+00 E=-1.111587D+00
MO Center= 9.4D-01, -1.9D+00, 1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.381329 10 N s 335 0.277331 13 O s
296 0.243317 11 O s 339 0.170603 13 O s
271 0.166767 10 N s 263 -0.136033 10 N s
300 0.134130 11 O s 331 -0.095530 13 O s
275 0.093459 10 N s 262 -0.089961 10 N s
Vector 15 Occ=2.000000D+00 E=-1.111071D+00
MO Center= -1.9D+00, 5.7D-01, -2.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.385899 2 N s 6 0.261593 1 O s
64 0.262336 3 O s 68 0.155048 3 O s
10 0.153054 1 O s 39 0.153626 2 N s
31 -0.137578 2 N s 43 0.100194 2 N s
30 -0.091125 2 N s 2 -0.089734 1 O s
Vector 16 Occ=2.000000D+00 E=-9.570732D-01
MO Center= 1.6D+00, -3.5D-01, 1.7D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.399135 14 O s 368 0.265386 14 O s
335 -0.214291 13 O s 296 0.196974 11 O s
339 -0.166311 13 O s 300 0.147463 11 O s
360 -0.135169 14 O s 180 0.133652 7 C s
359 -0.087564 14 O s 269 0.074210 10 N py
Vector 17 Occ=2.000000D+00 E=-9.389054D-01
MO Center= -2.0D+00, 6.6D-01, -2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358498 1 O s 64 -0.354670 3 O s
10 0.266008 1 O s 68 -0.264641 3 O s
37 0.208015 2 N py 33 0.145814 2 N py
2 -0.122619 1 O s 60 0.121500 3 O s
1 -0.079423 1 O s 59 0.078703 3 O s
Vector 18 Occ=2.000000D+00 E=-9.237300D-01
MO Center= 1.4D+00, -1.1D+00, 1.6D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.327088 11 O s 364 -0.301369 14 O s
335 -0.264017 13 O s 300 0.239565 11 O s
339 -0.202038 13 O s 368 -0.200381 14 O s
292 -0.111025 11 O s 360 0.102063 14 O s
268 0.101428 10 N px 270 0.100336 10 N pz
Vector 19 Occ=2.000000D+00 E=-7.679778D-01
MO Center= 2.9D-02, -1.5D-01, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.266417 8 C s 238 0.232053 9 C s
93 0.228672 4 C s 122 0.128203 5 C s
180 0.111484 7 C s 213 0.102844 8 C s
335 -0.102559 13 O s 205 -0.100005 8 C s
269 0.099388 10 N py 267 0.097525 10 N s
Vector 20 Occ=2.000000D+00 E=-7.157472D-01
MO Center= -1.6D-01, -2.2D-01, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.260663 4 C s 209 -0.211773 8 C s
267 -0.165096 10 N s 296 0.140934 11 O s
275 0.139311 10 N s 269 -0.133942 10 N py
43 -0.133137 2 N s 335 0.128526 13 O s
122 0.125785 5 C s 300 0.118675 11 O s
Vector 21 Occ=2.000000D+00 E=-6.436630D-01
MO Center= 4.9D-02, 8.4D-01, -2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.254660 6 C s 180 0.217067 7 C s
122 0.200152 5 C s 35 -0.151524 2 N s
64 0.117627 3 O s 68 0.104246 3 O s
267 -0.102442 10 N s 6 0.096200 1 O s
155 0.096461 6 C s 39 -0.094392 2 N s
Vector 22 Occ=2.000000D+00 E=-6.015344D-01
MO Center= -2.1D-01, -1.1D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.333618 9 C s 267 -0.181252 10 N s
35 -0.149409 2 N s 122 -0.148588 5 C s
242 0.136217 9 C s 296 0.131770 11 O s
6 0.122218 1 O s 234 -0.121624 9 C s
300 0.120581 11 O s 10 0.108611 1 O s
Vector 23 Occ=2.000000D+00 E=-5.517464D-01
MO Center= 1.4D-01, 7.8D-01, 7.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.288087 7 C s 122 0.264503 5 C s
35 -0.180747 2 N s 126 0.135765 5 C s
64 0.129843 3 O s 68 0.127829 3 O s
364 0.118885 14 O s 211 -0.107280 8 C py
184 -0.101436 7 C s 118 -0.099460 5 C s
Vector 24 Occ=2.000000D+00 E=-5.041898D-01
MO Center= 9.9D-01, -8.7D-01, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.225343 10 N s 335 -0.194628 13 O s
339 -0.187214 13 O s 300 -0.179690 11 O s
130 -0.164641 5 C s 209 -0.163129 8 C s
296 -0.157799 11 O s 188 0.135239 7 C s
271 0.131939 10 N s 213 -0.118764 8 C s
Vector 25 Occ=2.000000D+00 E=-4.699125D-01
MO Center= -4.8D-01, 3.5D-01, -5.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.208182 6 C s 35 0.195076 2 N s
68 -0.192091 3 O s 64 -0.181165 3 O s
10 -0.161722 1 O s 93 -0.157283 4 C s
6 -0.152087 1 O s 182 0.126590 7 C py
66 0.112775 3 O py 8 -0.109673 1 O py
Vector 26 Occ=2.000000D+00 E=-4.491071D-01
MO Center= -3.8D-01, -6.9D-02, -4.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.162835 1 O s 6 0.147425 1 O s
151 0.140569 6 C s 300 0.133959 11 O s
8 0.127171 1 O py 296 0.125123 11 O s
68 0.124118 3 O s 66 -0.118589 3 O py
38 0.116256 2 N pz 36 0.108309 2 N px
Vector 27 Occ=2.000000D+00 E=-4.257327D-01
MO Center= 7.9D-01, -1.6D+00, 1.0D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.231855 10 N px 270 -0.218055 10 N pz
264 0.151714 10 N px 272 0.148545 10 N px
266 -0.142692 10 N pz 274 -0.139678 10 N pz
336 0.126007 13 O px 338 -0.118266 13 O pz
297 0.115968 11 O px 299 -0.108919 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.210408D-01
MO Center= -1.9D-01, 5.2D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.165968 1 O s 6 0.146712 1 O s
37 -0.137690 2 N py 68 -0.127926 3 O s
95 -0.124710 4 C py 151 0.122319 6 C s
366 -0.116506 14 O py 45 0.115741 2 N py
64 -0.110767 3 O s 296 -0.110745 11 O s
Vector 29 Occ=2.000000D+00 E=-4.197175D-01
MO Center= -1.7D+00, 4.6D-01, -1.8D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.235161 2 N px 38 -0.221085 2 N pz
32 0.154011 2 N px 40 0.149975 2 N px
34 -0.144784 2 N pz 42 -0.140996 2 N pz
7 0.125880 1 O px 65 0.126296 3 O px
9 -0.118747 1 O pz 67 -0.118472 3 O pz
Vector 30 Occ=2.000000D+00 E=-4.149981D-01
MO Center= 4.2D-01, -1.6D+00, 6.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.269730 13 O s 335 0.215665 13 O s
337 -0.202857 13 O py 269 0.185568 10 N py
130 0.147369 5 C s 333 -0.142849 13 O py
341 -0.129972 13 O py 265 0.121592 10 N py
188 -0.113713 7 C s 159 -0.110133 6 C s
Vector 31 Occ=2.000000D+00 E=-3.991311D-01
MO Center= -2.8D-01, -2.1D-01, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.171778 3 O s 37 0.160370 2 N py
300 -0.154866 11 O s 66 -0.149851 3 O py
296 -0.138418 11 O s 64 0.134744 3 O s
10 -0.129247 1 O s 93 -0.113965 4 C s
270 0.107061 10 N pz 62 -0.105522 3 O py
Vector 32 Occ=2.000000D+00 E=-3.907829D-01
MO Center= -6.5D-01, 5.3D-01, -7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.164747 4 C s 37 0.142673 2 N py
8 -0.129525 1 O py 10 -0.126632 1 O s
68 0.125179 3 O s 240 0.122754 9 C py
389 -0.121078 15 H s 124 -0.114324 5 C py
209 -0.109082 8 C s 122 -0.108039 5 C s
Vector 33 Occ=2.000000D+00 E=-3.627849D-01
MO Center= 3.6D-01, -7.0D-02, 3.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.148009 14 O s 364 0.132768 14 O s
241 0.123221 9 C pz 239 0.121097 9 C px
182 0.115449 7 C py 366 0.112649 14 O py
399 -0.112027 16 H s 130 -0.104594 5 C s
209 0.102521 8 C s 337 -0.100575 13 O py
Vector 34 Occ=2.000000D+00 E=-3.027839D-01
MO Center= -6.9D-02, 6.0D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.188604 4 C py 240 -0.176683 9 C py
124 -0.148791 5 C py 91 0.130713 4 C py
236 -0.125127 9 C py 399 0.118933 16 H s
99 0.112795 4 C py 180 0.112651 7 C s
120 -0.107296 5 C py 398 0.105564 16 H s
Vector 35 Occ=2.000000D+00 E=-2.912897D-01
MO Center= 1.2D+00, 4.5D-01, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.200863 14 O px 367 -0.188933 14 O pz
369 0.174703 14 O px 371 -0.164341 14 O pz
181 0.153910 7 C px 183 -0.145412 7 C pz
361 0.136716 14 O px 363 -0.128594 14 O pz
177 0.099882 7 C px 179 -0.094373 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.705720D-01
MO Center= 1.2D+00, 4.3D-01, 1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.180071 14 O py 368 0.176848 14 O s
130 -0.162513 5 C s 365 0.156756 14 O px
367 0.148893 14 O pz 188 0.144564 7 C s
370 0.138264 14 O py 275 0.126687 10 N s
369 0.126998 14 O px 362 0.125398 14 O py
Vector 37 Occ=2.000000D+00 E=-2.568041D-01
MO Center= 2.8D-01, 8.8D-01, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.174536 11 O py 389 0.164021 15 H s
124 0.162146 5 C py 302 0.160980 11 O py
182 0.128794 7 C py 388 0.125024 15 H s
294 0.120840 11 O py 125 -0.117912 5 C pz
120 0.113893 5 C py 154 0.110626 6 C pz
Vector 38 Occ=2.000000D+00 E=-2.356161D-01
MO Center= 3.1D-01, 1.1D-01, 3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.146113 14 O px 367 0.137796 14 O pz
94 0.136247 4 C px 239 0.136391 9 C px
369 -0.130524 14 O px 96 -0.128076 4 C pz
241 -0.128133 9 C pz 371 0.123138 14 O pz
297 -0.105031 11 O px 243 0.100701 9 C px
Vector 39 Occ=2.000000D+00 E=-2.123156D-01
MO Center= 3.1D-01, -1.4D+00, 4.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 -0.191631 13 O pz 337 0.180554 13 O py
342 -0.179595 13 O pz 341 0.158679 13 O py
336 -0.157004 13 O px 340 -0.148334 13 O px
334 -0.134015 13 O pz 298 0.127304 11 O py
275 -0.126116 10 N s 333 0.126071 13 O py
Vector 40 Occ=2.000000D+00 E=-2.113583D-01
MO Center= 1.1D+00, -1.9D+00, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.223405 11 O px 336 -0.214400 13 O px
299 -0.211901 11 O pz 301 0.208159 11 O px
303 -0.197092 11 O pz 338 0.195604 13 O pz
340 -0.193825 13 O px 342 0.176656 13 O pz
293 0.153585 11 O px 332 -0.147231 13 O px
Vector 41 Occ=2.000000D+00 E=-2.058858D-01
MO Center= -2.1D+00, 6.3D-01, -2.3D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232229 3 O px 7 0.225303 1 O px
67 0.218429 3 O pz 9 -0.211800 1 O pz
69 -0.211191 3 O px 11 0.204121 1 O px
71 0.198617 3 O pz 13 -0.191869 1 O pz
61 -0.159567 3 O px 3 0.154757 1 O px
Vector 42 Occ=2.000000D+00 E=-2.037428D-01
MO Center= -1.4D+00, -1.3D-02, -1.5D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.187087 2 N s 67 -0.187928 3 O pz
9 -0.177267 1 O pz 65 -0.173326 3 O px
71 -0.172363 3 O pz 7 -0.169765 1 O px
13 -0.158796 1 O pz 69 -0.157732 3 O px
11 -0.153654 1 O px 63 -0.132610 3 O pz
Vector 43 Occ=2.000000D+00 E=-1.873562D-01
MO Center= 2.2D-01, -6.1D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.272464 11 O py 302 0.256116 11 O py
130 0.208767 5 C s 294 0.188416 11 O py
188 -0.179463 7 C s 366 0.160810 14 O py
45 0.155288 2 N py 101 0.151005 4 C s
159 -0.150589 6 C s 131 0.142420 5 C px
Vector 44 Occ=2.000000D+00 E=-1.815617D-01
MO Center= -9.1D-01, 8.8D-02, -9.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.238876 5 C s 188 -0.230924 7 C s
159 -0.214472 6 C s 133 0.197261 5 C pz
131 0.194146 5 C px 8 -0.170705 1 O py
101 0.171260 4 C s 298 -0.169543 11 O py
66 -0.167276 3 O py 67 0.160925 3 O pz
Vector 45 Occ=2.000000D+00 E=-1.488836D-01
MO Center= 1.7D-01, 1.9D-01, 1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177455 8 C px 212 -0.166964 8 C pz
214 0.157699 8 C px 216 -0.148538 8 C pz
123 -0.143565 5 C px 125 0.135110 5 C pz
206 0.115843 8 C px 127 -0.114522 5 C px
208 -0.109005 8 C pz 94 -0.107863 4 C px
Vector 46 Occ=2.000000D+00 E=-1.121921D-01
MO Center= 3.8D-01, 8.5D-01, 3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.141730 6 C px 365 -0.139747 14 O px
369 -0.135549 14 O px 154 -0.133278 6 C pz
367 0.131761 14 O pz 371 0.127745 14 O pz
239 -0.117792 9 C px 156 0.112491 6 C px
241 0.110647 9 C pz 243 -0.108408 9 C px
Vector 47 Occ=2.000000D+00 E=-4.951321D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.355153 6 C s 153 0.264707 6 C py
151 0.239242 6 C s 157 0.228158 6 C py
149 0.187259 6 C py 152 0.113992 6 C px
159 0.111650 6 C s 122 -0.106866 5 C s
390 -0.097355 15 H s 154 0.096113 6 C pz
Vector 48 Occ=0.000000D+00 E= 4.470480D-03
MO Center= 1.6D-01, -9.9D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.226872 10 N px 274 -0.213170 10 N pz
268 0.202058 10 N px 270 -0.189952 10 N pz
340 -0.154328 13 O px 301 -0.147541 11 O px
342 0.145038 13 O pz 336 -0.139535 13 O px
303 0.138745 11 O pz 243 -0.134868 9 C px
Vector 49 Occ=0.000000D+00 E= 2.753617D-02
MO Center= -7.5D-01, 4.8D-01, -8.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.233052 2 N px 42 -0.219196 2 N pz
36 0.200626 2 N px 38 -0.188757 2 N pz
185 0.154707 7 C px 69 -0.153261 3 O px
11 -0.146945 1 O px 187 -0.145500 7 C pz
71 0.144191 3 O pz 13 0.138211 1 O pz
Vector 50 Occ=0.000000D+00 E= 1.047081D-01
MO Center= -4.5D-01, -1.1D+00, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.651561 16 H s 248 3.536162 9 C py
275 -3.033257 10 N s 43 -2.636417 2 N s
219 -2.637122 8 C py 391 1.930125 15 H s
130 -1.747976 5 C s 247 1.692777 9 C px
104 -1.615260 4 C pz 102 -1.577645 4 C px
Vector 51 Occ=0.000000D+00 E= 1.182706D-01
MO Center= 1.4D-01, 2.0D+00, -4.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.408167 15 H s 133 5.525312 5 C pz
131 4.912710 5 C px 159 -4.298858 6 C s
188 -3.802601 7 C s 130 3.355499 5 C s
190 -3.367660 7 C py 132 -3.221165 5 C py
101 3.137307 4 C s 323 -2.546997 12 H s
Vector 52 Occ=0.000000D+00 E= 1.250651D-01
MO Center= 6.9D-01, -5.0D-01, 7.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.010335 16 H s 391 -3.695316 15 H s
248 3.502832 9 C py 188 2.866389 7 C s
133 -2.822733 5 C pz 130 -2.627892 5 C s
323 -2.569815 12 H s 131 -2.507924 5 C px
159 2.483614 6 C s 190 2.322939 7 C py
Vector 53 Occ=0.000000D+00 E= 1.260578D-01
MO Center= 3.5D-01, 3.0D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.579808 8 C px 220 -0.549510 8 C pz
247 -0.482150 9 C px 249 0.450970 9 C pz
131 0.312524 5 C px 160 -0.313616 6 C px
162 0.301391 6 C pz 133 -0.290622 5 C pz
214 0.286266 8 C px 216 -0.271391 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.371634D-01
MO Center= -1.8D-01, 6.2D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.845718 4 C px 104 -0.782282 4 C pz
247 -0.505231 9 C px 249 0.466347 9 C pz
131 -0.435300 5 C px 133 0.395187 5 C pz
44 -0.315762 2 N px 98 0.302403 4 C px
46 0.294442 2 N pz 100 -0.282823 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.531999D-01
MO Center= -2.8D-01, -1.1D-02, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.758602 2 N s 275 6.450515 10 N s
130 -5.421138 5 C s 101 -4.137974 4 C s
104 3.590106 4 C pz 102 3.352034 4 C px
401 3.233392 16 H s 246 -3.059241 9 C s
219 2.845122 8 C py 217 -2.437681 8 C s
Vector 56 Occ=0.000000D+00 E= 1.567786D-01
MO Center= -1.0D-01, -3.7D-01, -7.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.622242 10 N s 219 5.020643 8 C py
104 -4.678787 4 C pz 159 -4.422841 6 C s
130 4.279196 5 C s 102 -4.107269 4 C px
220 -4.123773 8 C pz 188 -3.902254 7 C s
43 -3.869915 2 N s 218 -3.425051 8 C px
Vector 57 Occ=0.000000D+00 E= 1.687012D-01
MO Center= -1.6D-01, 3.8D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.417627 9 C px 249 -0.373482 9 C pz
189 0.263694 7 C px 191 -0.234468 7 C pz
243 -0.201258 9 C px 245 0.190645 9 C pz
104 -0.169293 4 C pz 131 0.165692 5 C px
102 0.164228 4 C px 127 -0.127037 5 C px
Vector 58 Occ=0.000000D+00 E= 1.746553D-01
MO Center= 1.3D+00, 9.4D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.898526 5 C s 159 -4.354373 6 C s
191 3.573143 7 C pz 219 3.201151 8 C py
103 3.097559 4 C py 189 3.091707 7 C px
190 -3.101242 7 C py 101 3.029077 4 C s
188 -3.010285 7 C s 14 2.946885 1 O s
Vector 59 Occ=0.000000D+00 E= 1.979722D-01
MO Center= 1.7D-01, 5.1D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.115747 8 C px 220 -1.050175 8 C pz
102 -0.698168 4 C px 104 0.640090 4 C pz
189 0.485209 7 C px 276 -0.481677 10 N px
191 -0.466403 7 C pz 278 0.454344 10 N pz
131 -0.406183 5 C px 133 0.382983 5 C pz
Vector 60 Occ=0.000000D+00 E= 2.003054D-01
MO Center= 2.0D-01, 8.0D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.080708 9 C px 249 -1.027893 9 C pz
162 0.538692 6 C pz 160 -0.533953 6 C px
102 -0.504488 4 C px 104 0.484031 4 C pz
189 -0.344230 7 C px 191 0.344210 7 C pz
127 0.171858 5 C px 243 -0.170504 9 C px
Vector 61 Occ=0.000000D+00 E= 2.014981D-01
MO Center= -1.7D-01, 6.1D-01, -2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.027860 2 N s 130 6.568933 5 C s
101 4.838317 4 C s 159 -4.396766 6 C s
343 -4.350321 13 O s 190 -4.313333 7 C py
275 4.110046 10 N s 72 -3.809495 3 O s
277 -3.480689 10 N py 162 3.407470 6 C pz
Vector 62 Occ=0.000000D+00 E= 2.066372D-01
MO Center= 2.5D-01, 1.4D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.925925 5 C s 43 -8.213450 2 N s
275 7.483418 10 N s 159 -6.789732 6 C s
101 6.386073 4 C s 188 -6.240798 7 C s
190 -5.612424 7 C py 162 5.327679 6 C pz
160 4.963421 6 C px 219 4.843330 8 C py
Vector 63 Occ=0.000000D+00 E= 2.120500D-01
MO Center= -3.0D-01, -9.1D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.867773 2 N s 275 -6.579076 10 N s
104 6.473015 4 C pz 159 5.947498 6 C s
102 5.651047 4 C px 220 5.387425 8 C pz
133 -5.141508 5 C pz 103 -4.850719 4 C py
218 4.847621 8 C px 131 -4.763380 5 C px
Vector 64 Occ=0.000000D+00 E= 2.207350D-01
MO Center= -1.0D+00, -1.2D+00, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 9.155157 9 C py 401 7.719428 16 H s
275 -7.193681 10 N s 219 -5.979298 8 C py
130 -5.641966 5 C s 101 -3.938339 4 C s
159 3.873153 6 C s 103 -3.809636 4 C py
220 3.567142 8 C pz 190 3.189125 7 C py
Vector 65 Occ=0.000000D+00 E= 2.335030D-01
MO Center= -3.1D-01, 1.9D+00, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.411600 7 C s 133 12.141341 5 C pz
130 11.307880 5 C s 131 11.206671 5 C px
159 -10.864020 6 C s 190 -9.172487 7 C py
101 8.945404 4 C s 391 7.976178 15 H s
162 6.847097 6 C pz 43 -6.456827 2 N s
Vector 66 Occ=0.000000D+00 E= 2.407151D-01
MO Center= 3.3D-02, 8.1D-01, -4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.442817 4 C px 218 -2.354704 8 C px
189 2.303600 7 C px 104 -2.279423 4 C pz
220 2.230159 8 C pz 191 -2.180238 7 C pz
131 -1.860630 5 C px 133 1.747679 5 C pz
44 -0.547049 2 N px 46 0.510653 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.434667D-01
MO Center= 8.8D-03, 1.1D+00, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.893560 10 N s 133 9.137448 5 C pz
391 8.096698 15 H s 131 8.031061 5 C px
159 -7.069046 6 C s 132 -6.339510 5 C py
103 5.947581 4 C py 248 -5.954777 9 C py
219 5.372793 8 C py 43 -5.094322 2 N s
Vector 68 Occ=0.000000D+00 E= 2.464237D-01
MO Center= 1.2D-01, 6.5D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.855019 9 C px 249 -2.698033 9 C pz
218 -2.337049 8 C px 220 2.196873 8 C pz
102 -2.066301 4 C px 104 1.965685 4 C pz
160 1.127498 6 C px 162 -1.044844 6 C pz
276 0.389098 10 N px 278 -0.355298 10 N pz
Vector 69 Occ=0.000000D+00 E= 2.518810D-01
MO Center= -3.1D-01, 4.1D-01, -3.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.268389 10 N s 130 8.053708 5 C s
159 -7.386095 6 C s 343 -5.448597 13 O s
101 5.265359 4 C s 401 -4.932221 16 H s
14 4.756919 1 O s 45 -4.500350 2 N py
219 4.398383 8 C py 72 -4.317282 3 O s
Vector 70 Occ=0.000000D+00 E= 2.569973D-01
MO Center= 8.9D-01, 6.4D-02, 9.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.046040 5 C s 188 -8.645415 7 C s
304 -7.141147 11 O s 159 -6.803405 6 C s
162 6.372458 6 C pz 43 -5.657500 2 N s
101 5.672532 4 C s 160 5.630614 6 C px
132 4.361522 5 C py 278 4.352532 10 N pz
Vector 71 Occ=0.000000D+00 E= 2.646290D-01
MO Center= 4.5D-01, 1.0D+00, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.734992 8 C px 189 -5.484740 7 C px
220 -5.481285 8 C pz 191 5.286904 7 C pz
102 5.186831 4 C px 104 -5.123859 4 C pz
247 -4.717472 9 C px 249 4.613052 9 C pz
131 -4.563816 5 C px 160 4.465452 6 C px
Vector 72 Occ=0.000000D+00 E= 2.656382D-01
MO Center= 3.5D-01, 8.6D-02, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.805922 2 N s 104 8.488383 4 C pz
102 7.980003 4 C px 130 -4.778323 5 C s
247 -4.629837 9 C px 101 -4.558671 4 C s
249 -4.405732 9 C pz 131 -4.274361 5 C px
401 -4.128834 16 H s 133 -4.096636 5 C pz
Vector 73 Occ=0.000000D+00 E= 2.682284D-01
MO Center= 3.6D-01, -1.0D-02, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 18.063264 10 N s 43 12.870061 2 N s
219 11.262179 8 C py 130 -8.303235 5 C s
133 -5.789792 5 C pz 188 5.627540 7 C s
304 -5.577078 11 O s 131 -5.441897 5 C px
161 5.454260 6 C py 101 -5.070571 4 C s
Vector 74 Occ=0.000000D+00 E= 2.781135D-01
MO Center= -3.8D-02, -1.2D-01, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -6.223520 9 C pz 220 6.095502 8 C pz
45 5.906015 2 N py 218 5.840454 8 C px
247 -5.828494 9 C px 304 5.317356 11 O s
72 5.232343 3 O s 190 -4.932164 7 C py
276 -4.595777 10 N px 277 -4.605135 10 N py
Vector 75 Occ=0.000000D+00 E= 2.787645D-01
MO Center= -1.9D-01, -1.9D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.435757 4 C px 104 -2.226136 4 C pz
218 2.031536 8 C px 220 -1.946488 8 C pz
247 -1.528093 9 C px 249 1.514545 9 C pz
131 -1.173037 5 C px 44 -1.134608 2 N px
46 1.050974 2 N pz 133 1.008011 5 C pz
Vector 76 Occ=0.000000D+00 E= 2.842597D-01
MO Center= -3.1D-01, 2.8D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.183994 5 C s 103 11.055299 4 C py
45 -10.046649 2 N py 248 -8.467573 9 C py
14 7.889641 1 O s 275 -6.663628 10 N s
190 -6.370739 7 C py 72 -6.235257 3 O s
188 -6.259012 7 C s 162 5.125039 6 C pz
Vector 77 Occ=0.000000D+00 E= 2.910115D-01
MO Center= 1.7D-01, -3.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.889615 2 N s 104 7.294998 4 C pz
102 6.760715 4 C px 304 6.445725 11 O s
133 -5.680285 5 C pz 131 -5.526275 5 C px
220 5.166036 8 C pz 72 -4.751319 3 O s
275 -4.675698 10 N s 218 4.593846 8 C px
Vector 78 Occ=0.000000D+00 E= 3.001998D-01
MO Center= -4.0D-01, 4.5D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.503639 2 N s 219 -7.412261 8 C py
190 5.974278 7 C py 343 5.998172 13 O s
104 5.733618 4 C pz 102 5.064988 4 C px
14 -4.725703 1 O s 275 -4.734702 10 N s
159 4.283068 6 C s 304 -4.070590 11 O s
Vector 79 Occ=0.000000D+00 E= 3.067298D-01
MO Center= 1.6D-01, 1.2D+00, 4.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.992045 6 C px 133 2.912822 5 C pz
104 -2.282319 4 C pz 247 -1.815117 9 C px
131 -1.722348 5 C px 220 -1.724214 8 C pz
189 -1.684633 7 C px 249 1.664690 9 C pz
162 -1.416315 6 C pz 102 1.297992 4 C px
Vector 80 Occ=0.000000D+00 E= 3.074602D-01
MO Center= 1.2D-01, 4.7D-01, 9.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.412861 5 C s 159 -18.814948 6 C s
188 -18.196391 7 C s 43 -18.044216 2 N s
162 15.513351 6 C pz 101 14.857486 4 C s
131 13.592430 5 C px 160 13.616140 6 C px
133 13.035307 5 C pz 190 -12.893713 7 C py
Vector 81 Occ=0.000000D+00 E= 3.214236D-01
MO Center= -5.0D-01, 5.6D-01, -5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.194252 5 C s 188 -23.453031 7 C s
159 -19.632653 6 C s 162 15.310795 6 C pz
101 15.000104 4 C s 190 -14.485214 7 C py
131 13.804634 5 C px 133 13.829962 5 C pz
160 13.687332 6 C px 43 13.615005 2 N s
Vector 82 Occ=0.000000D+00 E= 3.225586D-01
MO Center= 7.9D-01, -3.3D-01, 8.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 17.999327 10 N s 159 -13.901480 6 C s
219 9.765387 8 C py 188 -9.097935 7 C s
130 6.789260 5 C s 133 6.719884 5 C pz
220 -6.682671 8 C pz 131 6.480658 5 C px
304 -6.463943 11 O s 103 6.398900 4 C py
Vector 83 Occ=0.000000D+00 E= 3.272029D-01
MO Center= -7.1D-03, -2.4D-01, 1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.106378 4 C px 104 -1.002662 4 C pz
305 0.849635 11 O px 307 -0.807618 11 O pz
189 -0.785088 7 C px 191 0.711305 7 C pz
15 -0.648640 1 O px 17 0.602998 1 O pz
44 -0.560141 2 N px 160 0.560258 6 C px
Vector 84 Occ=0.000000D+00 E= 3.389369D-01
MO Center= -3.2D-01, -9.2D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.341596 4 C px 218 -3.323318 8 C px
220 3.164124 8 C pz 104 -3.124791 4 C pz
189 1.787223 7 C px 191 -1.683790 7 C pz
131 -1.599182 5 C px 133 1.414306 5 C pz
44 -1.204875 2 N px 46 1.106010 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.406627D-01
MO Center= 1.5D-01, 3.0D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.182366 5 C s 188 -23.880191 7 C s
101 20.654044 4 C s 190 -19.695077 7 C py
162 18.944762 6 C pz 159 -18.745443 6 C s
160 17.032083 6 C px 131 15.134752 5 C px
133 15.089601 5 C pz 43 -11.565949 2 N s
Vector 86 Occ=0.000000D+00 E= 3.438873D-01
MO Center= 1.8D-01, 1.3D+00, 7.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 51.396216 5 C s 188 -48.117292 7 C s
159 -38.949342 6 C s 101 32.445796 4 C s
131 32.434955 5 C px 133 32.215361 5 C pz
162 32.283857 6 C pz 160 28.407977 6 C px
132 24.279714 5 C py 190 -24.384969 7 C py
Vector 87 Occ=0.000000D+00 E= 3.537614D-01
MO Center= 5.4D-01, -5.6D-01, 6.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 7.573328 13 O s 275 -7.126150 10 N s
43 7.012259 2 N s 278 5.011461 10 N pz
276 4.966279 10 N px 304 -4.732334 11 O s
249 4.102197 9 C pz 247 3.670066 9 C px
72 -3.294471 3 O s 277 2.814941 10 N py
Vector 88 Occ=0.000000D+00 E= 3.661612D-01
MO Center= 2.8D-02, -2.6D-01, 4.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.281488 5 C s 188 -8.672557 7 C s
190 -8.684652 7 C py 101 8.464488 4 C s
162 7.706522 6 C pz 159 -7.279569 6 C s
160 6.900986 6 C px 249 -6.477000 9 C pz
247 -6.225083 9 C px 131 5.802992 5 C px
Vector 89 Occ=0.000000D+00 E= 3.698394D-01
MO Center= -4.9D-01, -4.3D-01, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.553009 7 C px 191 -2.365787 7 C pz
160 -2.077779 6 C px 162 1.886018 6 C pz
131 1.370087 5 C px 133 -1.287495 5 C pz
73 1.059300 3 O px 247 -1.032990 9 C px
249 0.992144 9 C pz 75 -0.982477 3 O pz
Vector 90 Occ=0.000000D+00 E= 3.775087D-01
MO Center= 7.8D-02, -1.9D-01, 9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.153445 5 C py 162 7.774679 6 C pz
160 6.894994 6 C px 188 -5.908749 7 C s
130 5.791054 5 C s 159 -5.389197 6 C s
189 -5.234218 7 C px 191 -5.249339 7 C pz
161 -4.589751 6 C py 277 -4.493548 10 N py
Vector 91 Occ=0.000000D+00 E= 3.805997D-01
MO Center= -2.2D-01, 4.6D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.468942 5 C s 188 -14.568390 7 C s
101 14.070898 4 C s 159 -13.290017 6 C s
132 11.725020 5 C py 131 10.971882 5 C px
133 10.569737 5 C pz 162 10.015178 6 C pz
190 -9.925898 7 C py 160 8.753942 6 C px
Vector 92 Occ=0.000000D+00 E= 3.877772D-01
MO Center= -6.8D-01, -2.2D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 9.194799 9 C py 130 -7.342670 5 C s
401 6.059366 16 H s 190 5.262586 7 C py
247 4.810013 9 C px 103 -4.406932 4 C py
162 -4.393428 6 C pz 219 -4.402618 8 C py
400 4.279505 16 H s 249 4.231705 9 C pz
Vector 93 Occ=0.000000D+00 E= 3.963598D-01
MO Center= -3.5D-01, 3.8D-01, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.308417 5 C s 188 -22.591676 7 C s
159 -22.275843 6 C s 133 21.018817 5 C pz
131 20.389295 5 C px 101 19.109410 4 C s
190 -18.005270 7 C py 162 14.855564 6 C pz
160 13.202112 6 C px 45 10.250246 2 N py
Vector 94 Occ=0.000000D+00 E= 3.971232D-01
MO Center= 5.4D-01, -3.5D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 3.157231 10 N px 278 -3.117230 10 N pz
44 1.658711 2 N px 305 -1.633862 11 O px
46 -1.578533 2 N pz 307 1.533923 11 O pz
218 -1.212904 8 C px 220 1.194915 8 C pz
344 -1.177688 13 O px 15 -1.133114 1 O px
Vector 95 Occ=0.000000D+00 E= 4.006449D-01
MO Center= 1.4D-01, 6.3D-01, 9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.807446 5 C s 188 -23.344019 7 C s
159 -21.138159 6 C s 133 19.039176 5 C pz
131 18.048312 5 C px 101 17.337886 4 C s
103 16.238913 4 C py 190 -13.964505 7 C py
162 13.081012 6 C pz 160 11.718558 6 C px
Vector 96 Occ=0.000000D+00 E= 4.034629D-01
MO Center= 8.5D-01, 4.1D-01, 8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 5.657243 5 C pz 131 4.992299 5 C px
184 4.932384 7 C s 304 -4.240798 11 O s
248 -4.116206 9 C py 130 4.081146 5 C s
372 -3.907823 14 O s 391 3.908649 15 H s
132 -3.881402 5 C py 43 -3.846134 2 N s
Vector 97 Occ=0.000000D+00 E= 4.045528D-01
MO Center= -9.9D-02, -6.2D-01, -5.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.410369 8 C px 220 -6.034286 8 C pz
276 -4.948405 10 N px 278 4.600353 10 N pz
44 3.751585 2 N px 46 -3.476919 2 N pz
189 -3.407517 7 C px 191 3.234343 7 C pz
102 -2.828687 4 C px 104 2.658028 4 C pz
Vector 98 Occ=0.000000D+00 E= 4.212384D-01
MO Center= 2.2D-01, -2.0D-02, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.997978 5 C s 190 -11.588916 7 C py
159 -9.925325 6 C s 219 9.973968 8 C py
101 8.225158 4 C s 103 8.065867 4 C py
277 -8.098368 10 N py 162 7.813999 6 C pz
160 7.275590 6 C px 188 -6.444477 7 C s
Vector 99 Occ=0.000000D+00 E= 4.322029D-01
MO Center= 2.0D-01, 3.1D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.885406 4 C px 104 -5.506821 4 C pz
189 -5.182596 7 C px 218 4.990252 8 C px
191 4.873144 7 C pz 220 -4.647663 8 C pz
44 -4.303914 2 N px 247 -4.251247 9 C px
46 4.051789 2 N pz 249 3.955798 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.340852D-01
MO Center= 3.3D-01, -3.8D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.751020 10 N s 322 -6.048044 12 H s
343 -4.472820 13 O s 372 4.020712 14 O s
130 -3.740276 5 C s 213 -3.173107 8 C s
242 2.994660 9 C s 188 2.831156 7 C s
132 -2.774766 5 C py 45 -2.728017 2 N py
Vector 101 Occ=0.000000D+00 E= 4.414154D-01
MO Center= 3.5D-01, -3.4D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 10.128479 8 C pz 218 9.278792 8 C px
278 -8.551359 10 N pz 249 -8.286681 9 C pz
276 -8.001947 10 N px 372 -7.545717 14 O s
247 -7.160956 9 C px 248 6.941349 9 C py
188 5.948768 7 C s 159 5.826246 6 C s
Vector 102 Occ=0.000000D+00 E= 4.440592D-01
MO Center= -3.9D-01, -9.4D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.101646 5 C s 188 -22.953343 7 C s
159 -22.708557 6 C s 190 -20.996673 7 C py
133 20.206339 5 C pz 131 20.062678 5 C px
101 18.829218 4 C s 162 18.284602 6 C pz
160 16.317539 6 C px 103 14.320620 4 C py
Vector 103 Occ=0.000000D+00 E= 4.534672D-01
MO Center= 2.0D-01, 1.5D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.595127 5 C py 130 16.494674 5 C s
159 -15.026169 6 C s 188 -14.510135 7 C s
162 12.613945 6 C pz 101 12.339689 4 C s
160 11.045432 6 C px 131 9.665334 5 C px
322 -9.579471 12 H s 161 -9.168630 6 C py
Vector 104 Occ=0.000000D+00 E= 4.611816D-01
MO Center= 7.5D-01, 9.4D-01, 7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 8.520360 7 C py 130 -6.676449 5 C s
372 -6.652210 14 O s 277 6.176318 10 N py
103 -5.861187 4 C py 159 5.585357 6 C s
45 5.329494 2 N py 343 5.305474 13 O s
219 -4.533542 8 C py 188 4.478787 7 C s
Vector 105 Occ=0.000000D+00 E= 4.678249D-01
MO Center= -1.5D-01, -7.8D-01, -8.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.256510 10 N s 277 -7.733734 10 N py
219 7.023122 8 C py 343 -6.521607 13 O s
159 -6.117460 6 C s 213 6.046579 8 C s
304 -5.798089 11 O s 97 -5.262715 4 C s
104 -5.114077 4 C pz 14 5.086015 1 O s
Vector 106 Occ=0.000000D+00 E= 4.801464D-01
MO Center= -5.8D-01, 3.9D-01, -6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 40.016408 5 C s 188 -36.269801 7 C s
159 -30.550800 6 C s 133 28.104159 5 C pz
131 27.671945 5 C px 101 25.866443 4 C s
190 -22.039134 7 C py 162 21.925338 6 C pz
160 19.434865 6 C px 103 16.135650 4 C py
Vector 107 Occ=0.000000D+00 E= 4.969840D-01
MO Center= -1.2D+00, 3.9D-01, -1.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.869371 2 N s 188 -12.023679 7 C s
159 -11.171965 6 C s 130 11.114909 5 C s
72 -9.758378 3 O s 14 -9.248428 1 O s
133 8.886882 5 C pz 131 8.440430 5 C px
101 7.925517 4 C s 191 6.517429 7 C pz
Vector 108 Occ=0.000000D+00 E= 5.027247D-01
MO Center= -8.3D-02, -3.5D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.370348 5 C s 188 -23.261614 7 C s
133 18.974598 5 C pz 131 18.369491 5 C px
159 -16.714055 6 C s 101 16.386125 4 C s
162 14.680736 6 C pz 160 12.896766 6 C px
190 -12.817250 7 C py 161 -10.098117 6 C py
Vector 109 Occ=0.000000D+00 E= 5.105140D-01
MO Center= 4.8D-01, -5.1D-01, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.915532 8 C py 43 -9.202779 2 N s
248 -9.087975 9 C py 104 -8.129431 4 C pz
220 -8.157750 8 C pz 278 7.768154 10 N pz
102 -7.222349 4 C px 249 7.201133 9 C pz
276 6.871822 10 N px 14 6.671614 1 O s
Vector 110 Occ=0.000000D+00 E= 5.150112D-01
MO Center= 8.3D-01, 4.8D-01, 8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.762273 10 N s 219 8.186640 8 C py
133 7.872250 5 C pz 131 7.173132 5 C px
159 -7.179519 6 C s 248 -6.039480 9 C py
372 -5.332789 14 O s 190 -5.226128 7 C py
72 4.841342 3 O s 191 4.539805 7 C pz
Vector 111 Occ=0.000000D+00 E= 5.248852D-01
MO Center= -3.3D-01, 3.2D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.014575 5 C s 188 -14.885310 7 C s
159 -14.332673 6 C s 101 10.968680 4 C s
133 9.992578 5 C pz 131 9.673486 5 C px
275 9.532988 10 N s 190 -7.741956 7 C py
249 -7.383956 9 C pz 162 7.152250 6 C pz
Vector 112 Occ=0.000000D+00 E= 5.384901D-01
MO Center= 4.3D-01, -8.6D-01, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 25.517738 10 N s 343 -14.088702 13 O s
43 -11.136375 2 N s 219 10.072129 8 C py
372 -9.928244 14 O s 304 -9.430801 11 O s
159 -8.963133 6 C s 322 8.619228 12 H s
242 6.928414 9 C s 104 -6.629121 4 C pz
Vector 113 Occ=0.000000D+00 E= 5.528913D-01
MO Center= 5.1D-01, 3.7D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.348546 5 C s 159 -17.348188 6 C s
188 -16.347537 7 C s 275 15.014024 10 N s
101 12.975153 4 C s 131 12.023049 5 C px
133 11.986075 5 C pz 162 11.420453 6 C pz
103 10.399684 4 C py 160 10.239022 6 C px
Vector 114 Occ=0.000000D+00 E= 5.667124D-01
MO Center= -1.2D-01, 5.9D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.715457 2 N s 275 -14.208105 10 N s
188 -8.818988 7 C s 343 8.092642 13 O s
242 7.648522 9 C s 104 7.275983 4 C pz
72 -7.195967 3 O s 372 7.176773 14 O s
102 6.965028 4 C px 126 -6.946215 5 C s
Vector 115 Occ=0.000000D+00 E= 5.798530D-01
MO Center= -4.2D-01, 1.0D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.904863 2 N s 130 -19.321226 5 C s
275 19.276880 10 N s 14 -16.345072 1 O s
188 13.322451 7 C s 190 11.467051 7 C py
133 -10.694113 5 C pz 304 -10.705349 11 O s
101 -10.544032 4 C s 131 -10.472322 5 C px
Vector 116 Occ=0.000000D+00 E= 5.853534D-01
MO Center= -7.8D-02, 2.7D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.739682 10 N s 72 -7.450005 3 O s
343 -6.574374 13 O s 155 -6.430408 6 C s
43 5.314613 2 N s 242 -5.028456 9 C s
45 -4.826721 2 N py 14 4.499985 1 O s
213 -3.716371 8 C s 126 3.443903 5 C s
Vector 117 Occ=0.000000D+00 E= 5.946238D-01
MO Center= -9.1D-01, 3.1D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.057108 3 O s 45 19.390172 2 N py
188 -14.756095 7 C s 14 -14.386702 1 O s
159 -12.541387 6 C s 133 12.122441 5 C pz
131 12.005106 5 C px 43 -11.797367 2 N s
304 -9.980068 11 O s 101 9.678162 4 C s
Vector 118 Occ=0.000000D+00 E= 6.182393D-01
MO Center= 8.5D-01, -1.2D+00, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 30.167013 11 O s 343 -26.525960 13 O s
130 22.276755 5 C s 190 -19.411383 7 C py
276 -18.412259 10 N px 278 -18.208625 10 N pz
162 17.156082 6 C pz 159 -16.947873 6 C s
188 -16.822063 7 C s 160 15.407535 6 C px
Vector 119 Occ=0.000000D+00 E= 6.225865D-01
MO Center= 1.7D-01, 4.6D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.844102 4 C px 104 -1.675167 4 C pz
218 1.492422 8 C px 247 -1.351562 9 C px
220 -1.341620 8 C pz 249 1.217226 9 C pz
131 -0.874000 5 C px 133 0.817143 5 C pz
44 -0.790187 2 N px 46 0.735992 2 N pz
Vector 120 Occ=0.000000D+00 E= 6.366318D-01
MO Center= -4.4D-01, -5.9D-01, -4.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.279050 9 C px 102 -2.038132 4 C px
249 -1.960496 9 C pz 218 -1.883459 8 C px
104 1.801198 4 C pz 220 1.681261 8 C pz
276 1.164950 10 N px 44 1.126026 2 N px
133 -1.115854 5 C pz 46 -1.043864 2 N pz
Vector 121 Occ=0.000000D+00 E= 6.399174D-01
MO Center= -6.2D-01, 8.0D-01, -7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.236923 1 O s 45 -20.031877 2 N py
72 -15.346753 3 O s 275 13.058262 10 N s
304 -11.958193 11 O s 43 -9.890374 2 N s
249 9.339799 9 C pz 132 -8.800622 5 C py
247 8.221690 9 C px 130 -7.835670 5 C s
Vector 122 Occ=0.000000D+00 E= 6.560432D-01
MO Center= -3.7D-01, 9.0D-02, -4.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.876404 5 C s 188 -11.611241 7 C s
43 -10.578238 2 N s 45 10.532002 2 N py
159 -10.237742 6 C s 101 9.622941 4 C s
97 9.570770 4 C s 72 9.518283 3 O s
132 9.473428 5 C py 131 8.720156 5 C px
Vector 123 Occ=0.000000D+00 E= 6.630902D-01
MO Center= -3.5D-01, 1.3D+00, -5.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.224662 2 N s 155 10.820713 6 C s
104 8.490635 4 C pz 126 -8.338148 5 C s
102 7.794953 4 C px 97 -6.730532 4 C s
249 -4.695600 9 C pz 247 -4.207315 9 C px
220 4.175134 8 C pz 72 -3.859786 3 O s
Vector 124 Occ=0.000000D+00 E= 6.640611D-01
MO Center= -1.9D-01, 1.5D+00, -3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.920038 5 C px 133 -0.889782 5 C pz
102 -0.811387 4 C px 127 -0.794466 5 C px
44 0.767620 2 N px 129 0.684911 5 C pz
46 -0.678880 2 N pz 98 -0.566274 4 C px
100 0.441095 4 C pz 123 0.432916 5 C px
Vector 125 Occ=0.000000D+00 E= 6.712115D-01
MO Center= 6.3D-01, 3.2D-01, 7.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.812110 5 C s 247 -1.529755 9 C px
304 1.401518 11 O s 184 1.294208 7 C s
278 -1.286675 10 N pz 275 -1.273776 10 N s
155 -1.244641 6 C s 218 1.160842 8 C px
101 1.106560 4 C s 160 1.002211 6 C px
Vector 126 Occ=0.000000D+00 E= 6.717794D-01
MO Center= 5.5D-01, 2.8D-01, 4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.736572 5 C s 304 9.979841 11 O s
275 -9.341277 10 N s 155 -8.878341 6 C s
184 8.507971 7 C s 101 7.079714 4 C s
190 -6.870335 7 C py 276 -6.751833 10 N px
278 -6.587512 10 N pz 213 5.882364 8 C s
Vector 127 Occ=0.000000D+00 E= 6.796183D-01
MO Center= 8.1D-01, 6.5D-01, 7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.797549 10 N s 159 -7.881678 6 C s
343 -6.789637 13 O s 130 6.694078 5 C s
213 -6.507266 8 C s 219 6.454442 8 C py
184 -6.223777 7 C s 155 6.170381 6 C s
322 5.864773 12 H s 103 5.086697 4 C py
Vector 128 Occ=0.000000D+00 E= 7.115623D-01
MO Center= 8.1D-01, 4.9D-01, 8.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.427628 7 C s 130 13.062350 5 C s
213 -12.584093 8 C s 159 -11.483708 6 C s
133 10.616380 5 C pz 184 10.616328 7 C s
131 10.284401 5 C px 101 9.517667 4 C s
162 6.767504 6 C pz 43 -6.316421 2 N s
Vector 129 Occ=0.000000D+00 E= 7.167796D-01
MO Center= 3.2D-01, 4.9D-01, 3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -0.828153 4 C px 44 0.803929 2 N px
100 0.777779 4 C pz 46 -0.769245 2 N pz
276 -0.702723 10 N px 278 0.621801 10 N pz
218 0.565589 8 C px 131 0.561104 5 C px
158 -0.540770 6 C pz 162 0.543127 6 C pz
Vector 130 Occ=0.000000D+00 E= 7.269328D-01
MO Center= 4.0D-01, 1.0D+00, 3.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.718406 5 C s 188 -13.895143 7 C s
159 -13.617411 6 C s 162 12.127006 6 C pz
101 11.130377 4 C s 160 10.833600 6 C px
190 -10.816298 7 C py 132 10.038678 5 C py
131 8.627972 5 C px 133 8.226136 5 C pz
Vector 131 Occ=0.000000D+00 E= 7.321922D-01
MO Center= 4.2D-01, 4.4D-01, 4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.281223 8 C px 216 -1.169935 8 C pz
185 -0.845695 7 C px 276 -0.843516 10 N px
278 0.791917 10 N pz 131 -0.783401 5 C px
187 0.768095 7 C pz 127 0.721415 5 C px
133 0.718990 5 C pz 129 -0.714703 5 C pz
Vector 132 Occ=0.000000D+00 E= 7.431150D-01
MO Center= -2.6D-01, 2.7D-01, -3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.812994 4 C s 43 15.284367 2 N s
155 -11.535249 6 C s 126 10.121844 5 C s
242 10.138482 9 C s 213 -7.649918 8 C s
184 6.222746 7 C s 275 6.010272 10 N s
130 -5.842887 5 C s 14 -5.324121 1 O s
Vector 133 Occ=0.000000D+00 E= 7.561583D-01
MO Center= -5.3D-02, 1.1D+00, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.147116 4 C px 100 -1.089650 4 C pz
243 -0.800604 9 C px 185 0.785773 7 C px
245 0.751243 9 C pz 187 -0.738875 7 C pz
44 -0.653413 2 N px 156 -0.655318 6 C px
189 -0.637401 7 C px 46 0.628394 2 N pz
Vector 134 Occ=0.000000D+00 E= 7.686211D-01
MO Center= 2.9D-01, -3.7D-02, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.756168 5 C s 159 -13.684966 6 C s
188 -13.029921 7 C s 133 12.091305 5 C pz
190 -11.783668 7 C py 101 11.570497 4 C s
131 11.456642 5 C px 103 9.380493 4 C py
242 9.415835 9 C s 248 -9.205568 9 C py
Vector 135 Occ=0.000000D+00 E= 7.893511D-01
MO Center= -3.9D-01, 1.1D+00, -5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.357025 4 C s 126 -14.287299 5 C s
43 -10.360349 2 N s 132 -9.033687 5 C py
275 7.478734 10 N s 213 -6.002475 8 C s
390 5.706675 15 H s 322 4.651145 12 H s
391 4.593561 15 H s 248 -4.450497 9 C py
Vector 136 Occ=0.000000D+00 E= 7.958316D-01
MO Center= 5.6D-02, 6.3D-01, 1.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.545782 6 C px 133 1.364203 5 C pz
131 -1.269791 5 C px 127 1.207641 5 C px
162 -1.185092 6 C pz 156 -1.167012 6 C px
185 1.163838 7 C px 189 -1.165880 7 C px
158 1.157369 6 C pz 187 -1.127020 7 C pz
Vector 137 Occ=0.000000D+00 E= 7.974963D-01
MO Center= 7.1D-01, -6.9D-02, 7.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 15.969933 12 H s 184 14.227089 7 C s
372 -13.454774 14 O s 130 -7.922050 5 C s
155 -7.841195 6 C s 188 7.401143 7 C s
132 -6.349570 5 C py 159 5.910528 6 C s
162 -5.666455 6 C pz 374 5.650428 14 O py
Vector 138 Occ=0.000000D+00 E= 8.002113D-01
MO Center= -4.9D-02, 6.8D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.268277 7 C s 213 -13.739665 8 C s
97 9.616002 4 C s 155 -9.613447 6 C s
275 8.062519 10 N s 43 -6.235057 2 N s
133 -5.565519 5 C pz 343 -5.100400 13 O s
131 -5.063031 5 C px 248 4.080330 9 C py
Vector 139 Occ=0.000000D+00 E= 8.045458D-01
MO Center= 1.2D-01, 9.1D-01, 4.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.762843 6 C px 158 -0.693429 6 C pz
162 0.668702 6 C pz 160 -0.652572 6 C px
191 -0.602582 7 C pz 185 -0.585670 7 C px
189 0.576651 7 C px 133 -0.533671 5 C pz
187 0.518129 7 C pz 243 -0.469319 9 C px
Vector 140 Occ=0.000000D+00 E= 8.490970D-01
MO Center= -6.6D-01, 2.1D-01, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.671339 7 C s 39 -9.345397 2 N s
126 -6.378118 5 C s 155 -6.294163 6 C s
213 -5.763847 8 C s 188 -5.128242 7 C s
271 4.894023 10 N s 97 4.731386 4 C s
130 4.572900 5 C s 133 4.043971 5 C pz
Vector 141 Occ=0.000000D+00 E= 8.505317D-01
MO Center= -1.4D-03, 4.8D-02, -5.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.312872 8 C s 130 9.086453 5 C s
126 -7.958272 5 C s 275 -7.529947 10 N s
97 6.814885 4 C s 39 6.346977 2 N s
322 -6.233633 12 H s 101 5.581883 4 C s
372 4.698083 14 O s 162 4.650682 6 C pz
Vector 142 Occ=0.000000D+00 E= 8.648121D-01
MO Center= 2.6D-01, -3.7D-01, 3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.951792 4 C s 271 7.753892 10 N s
242 -7.137958 9 C s 244 -5.447508 9 C py
43 -5.138528 2 N s 322 4.892850 12 H s
372 -4.783785 14 O s 99 -4.542333 4 C py
304 -4.210702 11 O s 213 -3.851866 8 C s
Vector 143 Occ=0.000000D+00 E= 8.811592D-01
MO Center= 1.4D-01, 1.1D+00, 4.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.279994 4 C s 184 -6.895720 7 C s
213 5.697408 8 C s 43 -4.544653 2 N s
126 4.413976 5 C s 128 4.104314 5 C py
215 3.730289 8 C py 159 3.292437 6 C s
188 3.175288 7 C s 133 -3.127689 5 C pz
Vector 144 Occ=0.000000D+00 E= 8.852726D-01
MO Center= 2.6D-01, 3.0D-01, 2.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.344604 8 C px 189 1.328874 7 C px
220 1.279928 8 C pz 191 -1.263790 7 C pz
276 1.192690 10 N px 278 -1.148536 10 N pz
160 -0.756944 6 C px 102 -0.751530 4 C px
243 0.747800 9 C px 245 -0.750722 9 C pz
Vector 145 Occ=0.000000D+00 E= 8.948201D-01
MO Center= 2.8D-01, 7.7D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.956504 6 C s 126 -16.916326 5 C s
242 10.482746 9 C s 184 -9.367183 7 C s
322 8.696170 12 H s 372 -7.053655 14 O s
158 -4.908592 6 C pz 156 -4.864701 6 C px
129 -4.595829 5 C pz 127 -4.227982 5 C px
Vector 146 Occ=0.000000D+00 E= 9.014199D-01
MO Center= 8.9D-02, 4.5D-01, 5.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.786838 5 C px 129 -0.747844 5 C pz
102 -0.699331 4 C px 156 -0.676645 6 C px
218 0.679214 8 C px 104 0.665068 4 C pz
220 -0.652628 8 C pz 158 0.645879 6 C pz
44 0.604564 2 N px 46 -0.581004 2 N pz
Vector 147 Occ=0.000000D+00 E= 9.198631D-01
MO Center= 7.5D-01, 8.6D-02, 7.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.838542 8 C pz 276 0.734831 10 N px
218 -0.694139 8 C px 220 0.661196 8 C pz
278 -0.641161 10 N pz 214 -0.602489 8 C px
242 0.585725 9 C s 189 0.575183 7 C px
97 -0.554726 4 C s 155 -0.536942 6 C s
Vector 148 Occ=0.000000D+00 E= 9.221399D-01
MO Center= -4.7D-02, -1.7D-02, -4.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.048350 9 C s 97 -19.868027 4 C s
213 -18.759819 8 C s 155 -16.988004 6 C s
126 15.310725 5 C s 184 13.218703 7 C s
271 7.218913 10 N s 304 -5.493318 11 O s
244 4.824219 9 C py 39 4.643897 2 N s
Vector 149 Occ=0.000000D+00 E= 9.410879D-01
MO Center= 1.0D-01, -5.2D-01, 1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.924700 8 C px 220 -1.803464 8 C pz
276 -1.552896 10 N px 278 1.481607 10 N pz
272 1.193414 10 N px 274 -1.130758 10 N pz
247 -0.869434 9 C px 189 -0.862109 7 C px
249 0.861311 9 C pz 191 0.812617 7 C pz
Vector 150 Occ=0.000000D+00 E= 9.478876D-01
MO Center= 4.0D-03, 7.8D-01, -7.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.121840 5 C s 99 -10.671160 4 C py
130 9.810992 5 C s 97 -8.445425 4 C s
188 -7.836270 7 C s 159 -6.422534 6 C s
128 -6.358645 5 C py 101 6.053329 4 C s
131 5.830534 5 C px 133 5.736916 5 C pz
Vector 151 Occ=0.000000D+00 E= 9.649926D-01
MO Center= -6.5D-01, 6.0D-01, -7.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.854272 4 C px 104 1.821359 4 C pz
44 1.785497 2 N px 46 -1.674984 2 N pz
218 1.294168 8 C px 276 -1.293163 10 N px
40 -1.220021 2 N px 220 -1.205785 8 C pz
278 1.176593 10 N pz 42 1.153666 2 N pz
Vector 152 Occ=0.000000D+00 E= 9.666223D-01
MO Center= -8.5D-02, 5.6D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -14.658711 9 C s 213 13.337102 8 C s
99 -11.872179 4 C py 186 9.987788 7 C py
184 -8.606854 7 C s 215 8.442082 8 C py
97 6.558936 4 C s 244 -6.169609 9 C py
129 -4.595685 5 C pz 127 -4.470855 5 C px
Vector 153 Occ=0.000000D+00 E= 9.812334D-01
MO Center= 2.8D-01, -4.4D-01, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.741142 8 C px 220 -1.605505 8 C pz
276 -1.330428 10 N px 278 1.219281 10 N pz
102 -1.177176 4 C px 104 1.140008 4 C pz
272 1.042730 10 N px 44 0.996171 2 N px
274 -0.980576 10 N pz 46 -0.964776 2 N pz
Vector 154 Occ=0.000000D+00 E= 9.979631D-01
MO Center= -4.8D-01, 4.7D-01, -5.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.808867 8 C s 43 7.428726 2 N s
242 -7.444899 9 C s 184 7.129588 7 C s
372 -6.094598 14 O s 72 -5.642809 3 O s
130 4.880924 5 C s 248 -4.626260 9 C py
126 3.895177 5 C s 185 3.790243 7 C px
Vector 155 Occ=0.000000D+00 E= 1.026782D+00
MO Center= 2.9D-01, 4.6D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.867039 6 C s 186 -12.180575 7 C py
97 9.699505 4 C s 157 -6.499653 6 C py
215 -6.522616 8 C py 39 -5.717924 2 N s
128 5.326830 5 C py 242 -5.152486 9 C s
214 -4.807313 8 C px 275 4.664844 10 N s
Vector 156 Occ=0.000000D+00 E= 1.040863D+00
MO Center= -8.1D-02, -1.1D-01, -7.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.206502 5 C s 188 -8.585963 7 C s
155 -8.150129 6 C s 213 7.910378 8 C s
242 7.824698 9 C s 39 -7.507566 2 N s
216 7.183174 8 C pz 186 7.145220 7 C py
97 6.850855 4 C s 214 6.840634 8 C px
Vector 157 Occ=0.000000D+00 E= 1.048746D+00
MO Center= 8.9D-01, -5.1D-01, 9.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.598412 10 N s 275 -6.108130 10 N s
213 -5.501700 8 C s 155 5.069939 6 C s
97 -4.203084 4 C s 190 -3.795708 7 C py
130 3.595326 5 C s 187 3.449992 7 C pz
343 3.267536 13 O s 159 -3.134687 6 C s
Vector 158 Occ=0.000000D+00 E= 1.063064D+00
MO Center= -1.6D-02, 1.0D-01, -2.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.085544 8 C s 97 -6.775114 4 C s
271 -6.619317 10 N s 39 5.454743 2 N s
43 -5.416616 2 N s 372 -5.340196 14 O s
275 4.702516 10 N s 188 4.100573 7 C s
130 -3.768427 5 C s 128 -3.550868 5 C py
Vector 159 Occ=0.000000D+00 E= 1.104080D+00
MO Center= 7.6D-02, -4.0D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.285255 9 C px 245 -1.156195 9 C pz
98 -1.086733 4 C px 100 0.929630 4 C pz
405 -0.476479 16 H px 170 -0.457268 6 C dxy
173 0.449621 6 C dyz 227 0.449604 8 C dxx
129 -0.445508 5 C pz 407 0.447656 16 H pz
Vector 160 Occ=0.000000D+00 E= 1.111498D+00
MO Center= 3.0D-01, 5.0D-01, 2.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.083134 8 C s 184 -6.726250 7 C s
187 5.144047 7 C pz 155 4.628262 6 C s
185 4.453103 7 C px 186 -4.349157 7 C py
188 4.347524 7 C s 99 3.792781 4 C py
129 3.689508 5 C pz 127 3.600638 5 C px
Vector 161 Occ=0.000000D+00 E= 1.132911D+00
MO Center= -3.4D-01, 3.7D-01, -3.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.932131 5 C px 129 -0.855976 5 C pz
214 0.720082 8 C px 216 -0.695156 8 C pz
112 -0.517350 4 C dxy 115 0.515584 4 C dyz
218 -0.485522 8 C px 220 0.454491 8 C pz
156 -0.444092 6 C px 202 -0.445295 7 C dyz
Vector 162 Occ=0.000000D+00 E= 1.146018D+00
MO Center= -3.0D-01, 3.2D-01, -3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -23.056258 6 C s 126 21.314538 5 C s
184 15.054343 7 C s 242 13.638149 9 C s
97 -12.548917 4 C s 213 -12.096225 8 C s
100 -10.142176 4 C pz 98 -9.405697 4 C px
244 8.415868 9 C py 39 -7.361749 2 N s
Vector 163 Occ=0.000000D+00 E= 1.160401D+00
MO Center= -1.0D-02, -5.7D-02, -5.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.900622 4 C px 243 -0.832414 9 C px
100 -0.812435 4 C pz 245 0.688625 9 C pz
405 0.659158 16 H px 199 0.640242 7 C dxy
202 -0.626977 7 C dyz 407 -0.622975 16 H pz
127 -0.608992 5 C px 140 0.577733 5 C dxx
Vector 164 Occ=0.000000D+00 E= 1.166324D+00
MO Center= 3.5D-01, 3.5D-01, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -16.592439 9 C s 155 16.476546 6 C s
184 -14.841789 7 C s 215 13.887343 8 C py
271 12.819171 10 N s 126 -9.101363 5 C s
213 7.938560 8 C s 159 -7.280081 6 C s
244 -7.306917 9 C py 275 7.007390 10 N s
Vector 165 Occ=0.000000D+00 E= 1.177519D+00
MO Center= -1.0D+00, -3.5D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.742688 1 O px 69 -0.743958 3 O px
71 0.707349 3 O pz 13 -0.697938 1 O pz
340 0.618044 13 O px 54 -0.614322 2 N dxy
342 -0.607870 13 O pz 57 0.564548 2 N dyz
15 -0.498125 1 O px 17 0.465705 1 O pz
Vector 166 Occ=0.000000D+00 E= 1.182173D+00
MO Center= 3.2D-01, -1.2D+00, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.247920 10 N s 275 9.168439 10 N s
39 -7.095446 2 N s 304 -6.899433 11 O s
97 6.655898 4 C s 343 -6.164063 13 O s
184 -5.258058 7 C s 248 -4.485928 9 C py
100 -3.960820 4 C pz 219 3.914215 8 C py
Vector 167 Occ=0.000000D+00 E= 1.184167D+00
MO Center= 1.1D+00, -4.8D-01, 1.2D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.429337 7 C s 130 12.627222 5 C s
215 -10.701466 8 C py 159 -10.136947 6 C s
97 -9.657591 4 C s 133 8.691125 5 C pz
131 8.522884 5 C px 101 8.183188 4 C s
184 7.869668 7 C s 162 7.756134 6 C pz
Vector 168 Occ=0.000000D+00 E= 1.184988D+00
MO Center= -3.8D-01, 1.3D-02, -4.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -0.625072 9 C dzz 256 0.603498 9 C dxx
127 -0.493111 5 C px 257 -0.486172 9 C dxy
395 0.466469 15 H px 199 -0.463821 7 C dxy
189 -0.441369 7 C px 397 -0.440738 15 H pz
202 0.423534 7 C dyz 98 0.419726 4 C px
Vector 169 Occ=0.000000D+00 E= 1.188081D+00
MO Center= -1.7D+00, 4.8D-01, -1.8D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.708624 5 C s 188 -13.444789 7 C s
159 -12.811711 6 C s 133 12.321099 5 C pz
131 11.942259 5 C px 39 -11.573432 2 N s
101 10.356306 4 C s 43 -9.719747 2 N s
190 -8.653186 7 C py 72 7.347705 3 O s
Vector 170 Occ=0.000000D+00 E= 1.198932D+00
MO Center= -3.3D-01, -1.1D+00, -2.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -1.013023 13 O px 218 0.973451 8 C px
220 -0.952013 8 C pz 342 0.950862 13 O pz
247 -0.863824 9 C px 276 -0.840885 10 N px
344 0.838773 13 O px 249 0.822803 9 C pz
346 -0.795380 13 O pz 278 0.784925 10 N pz
Vector 171 Occ=0.000000D+00 E= 1.213319D+00
MO Center= -1.7D+00, 7.1D-01, -1.9D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.754919 2 N px 46 -1.667159 2 N pz
15 -1.055765 1 O px 11 1.039325 1 O px
17 0.996570 1 O pz 13 -0.984583 1 O pz
73 -0.931746 3 O px 69 0.896495 3 O px
75 0.871680 3 O pz 71 -0.843941 3 O pz
Vector 172 Occ=0.000000D+00 E= 1.215930D+00
MO Center= 4.7D-01, 7.2D-03, 5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.440525 8 C s 275 8.375716 10 N s
242 -6.870387 9 C s 99 -5.772030 4 C py
186 5.613910 7 C py 372 -5.365693 14 O s
368 4.681045 14 O s 155 -4.337618 6 C s
159 -4.309410 6 C s 219 4.149821 8 C py
Vector 173 Occ=0.000000D+00 E= 1.228308D+00
MO Center= -4.4D-02, -3.7D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.056717 5 C s 242 13.715747 9 C s
97 -12.334782 4 C s 213 -11.658324 8 C s
155 -10.215696 6 C s 275 -8.899748 10 N s
100 -7.959673 4 C pz 98 -7.814845 4 C px
343 7.631619 13 O s 39 -7.553221 2 N s
Vector 174 Occ=0.000000D+00 E= 1.231502D+00
MO Center= 1.4D+00, -1.5D+00, 1.7D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.417866 10 N px 278 -1.327978 10 N pz
301 1.258799 11 O px 303 -1.180847 11 O pz
305 -1.045506 11 O px 307 0.975247 11 O pz
272 -0.740229 10 N px 344 -0.708665 13 O px
340 0.703650 13 O px 274 0.676000 10 N pz
Vector 175 Occ=0.000000D+00 E= 1.253531D+00
MO Center= -6.3D-01, -2.8D-01, -6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.567894 3 O s 43 -7.342226 2 N s
155 -6.022446 6 C s 304 5.712928 11 O s
343 -5.631934 13 O s 45 4.393828 2 N py
276 -3.493858 10 N px 278 -3.454517 10 N pz
41 3.249273 2 N py 44 3.164403 2 N px
Vector 176 Occ=0.000000D+00 E= 1.260227D+00
MO Center= -3.3D-01, -2.6D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.675314 9 C s 97 -17.465526 4 C s
155 -15.718729 6 C s 126 13.537291 5 C s
100 -9.148581 4 C pz 72 8.547200 3 O s
98 -8.492920 4 C px 244 8.270293 9 C py
14 -7.194034 1 O s 45 7.169354 2 N py
Vector 177 Occ=0.000000D+00 E= 1.265529D+00
MO Center= 1.7D+00, 6.1D-01, 1.7D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.396767 7 C px 191 -2.096374 7 C pz
218 -2.033125 8 C px 220 1.851031 8 C pz
369 1.597760 14 O px 371 -1.410710 14 O pz
373 -1.297029 14 O px 102 -1.220177 4 C px
247 1.216880 9 C px 375 1.190667 14 O pz
Vector 178 Occ=0.000000D+00 E= 1.266803D+00
MO Center= 1.1D+00, 6.7D-01, 1.2D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 19.042637 8 C s 184 -14.429529 7 C s
242 -13.515755 9 C s 155 13.117099 6 C s
215 9.562984 8 C py 126 -6.271001 5 C s
190 -5.777265 7 C py 244 -5.742733 9 C py
130 5.340256 5 C s 39 5.010520 2 N s
Vector 179 Occ=0.000000D+00 E= 1.276853D+00
MO Center= -5.8D-01, 7.1D-01, -6.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.399704 4 C px 104 -1.064822 4 C pz
44 -1.035142 2 N px 100 0.953484 4 C pz
141 -0.911344 5 C dxy 40 0.889526 2 N px
247 -0.879729 9 C px 46 0.834950 2 N pz
98 -0.832171 4 C px 144 0.818259 5 C dyz
Vector 180 Occ=0.000000D+00 E= 1.279199D+00
MO Center= -4.2D-01, -1.7D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.132270 11 O s 43 13.076651 2 N s
14 -12.359230 1 O s 343 -8.840543 13 O s
39 6.958967 2 N s 276 -6.721212 10 N px
278 -6.722522 10 N pz 275 -6.496569 10 N s
271 -6.295162 10 N s 97 -5.948910 4 C s
Vector 181 Occ=0.000000D+00 E= 1.295545D+00
MO Center= 3.8D-01, -5.2D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 10.707604 13 O s 130 -9.613582 5 C s
159 8.984313 6 C s 275 -8.755598 10 N s
14 -7.365207 1 O s 188 6.726745 7 C s
242 -6.685615 9 C s 133 -6.316520 5 C pz
101 -6.282172 4 C s 131 -6.052948 5 C px
Vector 182 Occ=0.000000D+00 E= 1.306206D+00
MO Center= -2.3D-01, 3.6D-01, -2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.553993 9 C s 155 -9.742513 6 C s
72 -8.281053 3 O s 99 7.884008 4 C py
126 -7.388881 5 C s 14 6.757188 1 O s
45 -6.630239 2 N py 130 6.540872 5 C s
184 -5.354030 7 C s 244 5.268360 9 C py
Vector 183 Occ=0.000000D+00 E= 1.325981D+00
MO Center= 1.2D-01, -3.4D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.680801 8 C px 220 -1.597259 8 C pz
247 -1.361742 9 C px 102 1.325676 4 C px
189 -1.297093 7 C px 191 1.222379 7 C pz
216 1.225762 8 C pz 104 -1.215521 4 C pz
214 -1.212570 8 C px 249 1.215747 9 C pz
Vector 184 Occ=0.000000D+00 E= 1.330159D+00
MO Center= 1.8D-01, -5.2D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 10.604271 13 O s 213 10.489957 8 C s
242 -9.452438 9 C s 130 -9.284017 5 C s
159 7.588596 6 C s 271 -7.497917 10 N s
190 6.547144 7 C py 188 6.439578 7 C s
215 -6.391187 8 C py 275 -6.327921 10 N s
Vector 185 Occ=0.000000D+00 E= 1.335459D+00
MO Center= -1.3D-01, 3.0D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 20.326413 9 C s 97 -13.882564 4 C s
275 -11.917247 10 N s 244 10.398657 9 C py
304 10.106197 11 O s 14 9.693407 1 O s
184 9.148204 7 C s 43 -8.929042 2 N s
99 8.387769 4 C py 271 -7.967685 10 N s
Vector 186 Occ=0.000000D+00 E= 1.348113D+00
MO Center= -1.7D-01, 1.2D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.494281 9 C s 275 -11.147793 10 N s
43 -10.274850 2 N s 213 -7.963040 8 C s
14 7.688842 1 O s 343 6.602727 13 O s
184 6.524156 7 C s 10 -5.991241 1 O s
215 -5.680959 8 C py 300 -4.908608 11 O s
Vector 187 Occ=0.000000D+00 E= 1.354796D+00
MO Center= 3.5D-01, -4.5D-01, 4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.853393 2 N s 184 11.684216 7 C s
72 -11.375291 3 O s 99 9.434607 4 C py
368 -9.097392 14 O s 130 -8.871204 5 C s
216 -7.635647 8 C pz 126 -7.317823 5 C s
214 -7.313278 8 C px 190 7.229807 7 C py
Vector 188 Occ=0.000000D+00 E= 1.385269D+00
MO Center= -2.5D-01, -3.0D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.311974 3 O s 130 9.096794 5 C s
159 -8.918383 6 C s 188 -8.955363 7 C s
131 8.056124 5 C px 133 8.085247 5 C pz
45 7.812056 2 N py 126 7.784047 5 C s
101 7.367271 4 C s 43 -7.246443 2 N s
Vector 189 Occ=0.000000D+00 E= 1.390450D+00
MO Center= 2.2D-01, 7.8D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -1.070434 6 C dzz 169 1.062417 6 C dxx
257 -0.781629 9 C dxy 261 -0.776952 9 C dzz
256 0.737096 9 C dxx 127 0.670143 5 C px
140 0.660585 5 C dxx 227 0.625650 8 C dxx
145 -0.621014 5 C dzz 260 0.599396 9 C dyz
Vector 190 Occ=0.000000D+00 E= 1.399857D+00
MO Center= 2.6D-01, -5.1D-01, 3.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 17.571677 10 N s 213 -10.338181 8 C s
242 8.683332 9 C s 304 -7.754666 11 O s
343 -7.429484 13 O s 219 7.296056 8 C py
130 -6.719027 5 C s 155 -6.748056 6 C s
99 6.428707 4 C py 339 6.374461 13 O s
Vector 191 Occ=0.000000D+00 E= 1.406447D+00
MO Center= -1.7D-01, 2.4D-01, -2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.423294 6 C s 43 5.987785 2 N s
368 -5.761387 14 O s 68 5.256699 3 O s
275 4.560919 10 N s 187 4.084094 7 C pz
339 4.007909 13 O s 99 -3.748752 4 C py
185 3.761841 7 C px 216 -3.753131 8 C pz
Vector 192 Occ=0.000000D+00 E= 1.418150D+00
MO Center= -6.0D-01, 3.5D-01, -6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.441628 1 O s 45 -12.156981 2 N py
72 -9.571422 3 O s 184 -8.149301 7 C s
10 -6.947413 1 O s 188 6.541117 7 C s
248 -5.735407 9 C py 132 -4.969830 5 C py
101 -4.788969 4 C s 275 4.536674 10 N s
Vector 193 Occ=0.000000D+00 E= 1.429261D+00
MO Center= 8.7D-02, 8.6D-01, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.405426 6 C dxy 173 -1.385063 6 C dyz
156 -1.221923 6 C px 158 1.131935 6 C pz
185 1.061183 7 C px 187 -0.953002 7 C pz
141 -0.887533 5 C dxy 260 0.796305 9 C dyz
129 -0.759069 5 C pz 144 0.739494 5 C dyz
Vector 194 Occ=0.000000D+00 E= 1.434023D+00
MO Center= 2.0D-01, -7.0D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.787453 11 O s 343 -13.722837 13 O s
278 -9.274437 10 N pz 276 -9.218371 10 N px
155 -8.871271 6 C s 184 8.780104 7 C s
242 -7.014174 9 C s 300 -6.665072 11 O s
339 5.829458 13 O s 277 -5.631395 10 N py
Vector 195 Occ=0.000000D+00 E= 1.438043D+00
MO Center= -3.4D-01, 4.6D-01, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.871861 2 N s 130 -12.032221 5 C s
159 10.483196 6 C s 188 10.110055 7 C s
133 -9.572409 5 C pz 131 -9.291300 5 C px
101 -8.293581 4 C s 72 -8.046819 3 O s
275 -7.764800 10 N s 68 7.611034 3 O s
Vector 196 Occ=0.000000D+00 E= 1.449930D+00
MO Center= -4.8D-01, -3.7D-02, -5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.906932 5 C s 72 -8.572685 3 O s
275 -6.646664 10 N s 68 5.799257 3 O s
45 -5.560971 2 N py 343 5.337031 13 O s
43 5.207454 2 N s 155 -5.226796 6 C s
242 -4.974798 9 C s 186 4.458656 7 C py
Vector 197 Occ=0.000000D+00 E= 1.457406D+00
MO Center= -6.4D-01, 5.4D-03, -6.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -10.719159 8 C s 14 9.936830 1 O s
242 -9.873857 9 C s 304 -9.655890 11 O s
155 9.592909 6 C s 275 9.547837 10 N s
45 -9.047567 2 N py 130 -9.067652 5 C s
188 8.037327 7 C s 99 -7.166214 4 C py
Vector 198 Occ=0.000000D+00 E= 1.461041D+00
MO Center= 1.9D-01, 7.1D-02, 1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.180199 7 C dxy 202 -1.146775 7 C dyz
112 1.131386 4 C dxy 115 -1.106094 4 C dyz
231 -0.963454 8 C dyz 228 0.933860 8 C dxy
140 0.675104 5 C dxx 145 -0.636031 5 C dzz
227 0.543776 8 C dxx 232 -0.499274 8 C dzz
Vector 199 Occ=0.000000D+00 E= 1.468136D+00
MO Center= -6.7D-02, 8.9D-01, -1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.041801 8 C s 275 -9.666598 10 N s
99 7.438078 4 C py 304 6.626530 11 O s
368 -5.899357 14 O s 242 5.373560 9 C s
126 -4.659755 5 C s 97 -4.508830 4 C s
159 4.234745 6 C s 10 4.170479 1 O s
Vector 200 Occ=0.000000D+00 E= 1.507217D+00
MO Center= 5.4D-02, -3.7D-01, 9.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.148798 8 C dxy 231 -0.974499 8 C dyz
141 -0.844030 5 C dxy 144 0.761546 5 C dyz
111 -0.642314 4 C dxx 116 0.585348 4 C dzz
232 0.564763 8 C dzz 272 0.565335 10 N px
286 0.561097 10 N dxy 115 0.527190 4 C dyz
Vector 201 Occ=0.000000D+00 E= 1.516003D+00
MO Center= 1.2D-01, -3.4D-01, 1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.945946 8 C s 184 -14.957305 7 C s
126 13.348237 5 C s 97 -10.812708 4 C s
300 8.481097 11 O s 343 8.477616 13 O s
304 -8.126726 11 O s 278 7.121175 10 N pz
186 6.870848 7 C py 72 -6.830857 3 O s
Vector 202 Occ=0.000000D+00 E= 1.531731D+00
MO Center= 2.1D-01, 9.4D-01, 1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.179366 4 C s 242 -10.889514 9 C s
99 -10.705446 4 C py 244 -7.404665 9 C py
213 -5.901026 8 C s 130 4.696207 5 C s
129 -4.556594 5 C pz 41 4.371981 2 N py
127 -4.335695 5 C px 132 3.971047 5 C py
Vector 203 Occ=0.000000D+00 E= 1.542599D+00
MO Center= 2.1D-02, 1.1D+00, -8.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.282134 9 C s 99 12.389219 4 C py
213 -10.246626 8 C s 126 -9.440929 5 C s
244 7.331363 9 C py 128 6.374700 5 C py
130 -4.503520 5 C s 159 4.511216 6 C s
14 -4.424766 1 O s 216 4.281944 8 C pz
Vector 204 Occ=0.000000D+00 E= 1.553507D+00
MO Center= 2.0D-01, 9.7D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -21.175658 9 C s 97 19.457961 4 C s
184 12.438207 7 C s 155 -12.310683 6 C s
213 12.112216 8 C s 216 -7.286006 8 C pz
214 -6.866227 8 C px 244 -5.994235 9 C py
372 -5.534021 14 O s 43 -5.422303 2 N s
Vector 205 Occ=0.000000D+00 E= 1.566876D+00
MO Center= 5.4D-01, 3.4D-02, 5.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 14.547727 8 C px 216 14.611207 8 C pz
186 13.993358 7 C py 242 12.782352 9 C s
97 11.611732 4 C s 245 11.048420 9 C pz
243 9.961343 9 C px 213 -9.885971 8 C s
215 8.889791 8 C py 155 -7.404754 6 C s
Vector 206 Occ=0.000000D+00 E= 1.592977D+00
MO Center= 4.1D-01, 3.6D-01, 4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.003778 5 C s 213 14.211682 8 C s
215 13.964179 8 C py 99 -11.761031 4 C py
271 10.729214 10 N s 242 -10.634128 9 C s
184 -9.899434 7 C s 186 7.924463 7 C py
128 -7.083033 5 C py 185 6.845279 7 C px
Vector 207 Occ=0.000000D+00 E= 1.613775D+00
MO Center= 5.6D-01, 2.5D-01, 5.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 22.916052 4 C s 242 -21.179373 9 C s
213 12.581868 8 C s 126 -7.128377 5 C s
216 -5.515281 8 C pz 128 5.260043 5 C py
214 -5.216217 8 C px 155 5.121116 6 C s
322 -5.065286 12 H s 244 -4.454738 9 C py
Vector 208 Occ=0.000000D+00 E= 1.621062D+00
MO Center= -1.1D+00, 4.7D-02, -1.2D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.194869 9 C dxy 260 -1.146135 9 C dyz
116 0.806460 4 C dzz 111 -0.729253 4 C dxx
145 -0.694553 5 C dzz 141 -0.658227 5 C dxy
228 -0.650761 8 C dxy 156 -0.637969 6 C px
231 0.603534 8 C dyz 112 0.599820 4 C dxy
Vector 209 Occ=0.000000D+00 E= 1.630225D+00
MO Center= -4.8D-01, -1.0D-01, -5.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.379932 7 C s 155 -5.051840 6 C s
213 -4.807667 8 C s 97 -4.737375 4 C s
244 2.159078 9 C py 39 2.099129 2 N s
99 1.862217 4 C py 126 1.796094 5 C s
215 -1.781510 8 C py 242 1.690004 9 C s
Vector 210 Occ=0.000000D+00 E= 1.630255D+00
MO Center= 2.7D-01, 2.8D-01, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.467475 7 C s 155 13.522815 6 C s
213 12.592756 8 C s 97 12.257705 4 C s
244 -5.784565 9 C py 39 -5.671560 2 N s
99 -4.889181 4 C py 215 4.911139 8 C py
126 -4.776745 5 C s 190 -4.200953 7 C py
Vector 211 Occ=0.000000D+00 E= 1.645110D+00
MO Center= -2.2D-01, 2.1D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.217461 4 C dxy 115 -1.122505 4 C dyz
140 0.785739 5 C dxx 145 -0.746328 5 C dzz
257 0.608079 9 C dxy 315 -0.536233 11 O dxy
318 0.518064 11 O dyz 260 -0.502138 9 C dyz
261 0.471593 9 C dzz 174 -0.454118 6 C dzz
Vector 212 Occ=0.000000D+00 E= 1.654898D+00
MO Center= 1.1D-01, 1.1D-01, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.652349 9 C s 184 22.434145 7 C s
155 -20.676251 6 C s 213 -20.680945 8 C s
97 -18.847500 4 C s 126 16.714473 5 C s
275 6.450496 10 N s 43 5.795959 2 N s
157 5.051901 6 C py 180 -4.373075 7 C s
Vector 213 Occ=0.000000D+00 E= 1.665275D+00
MO Center= 6.4D-01, 3.7D-01, 6.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.131155 6 C s 126 -7.718231 5 C s
213 -7.672548 8 C s 159 -5.145718 6 C s
184 -4.859098 7 C s 130 4.778954 5 C s
133 4.643180 5 C pz 131 4.311629 5 C px
188 -4.313919 7 C s 101 3.796732 4 C s
Vector 214 Occ=0.000000D+00 E= 1.692709D+00
MO Center= -7.1D-02, 3.1D-01, -1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.072592 5 C s 155 -16.162355 6 C s
216 8.864936 8 C pz 214 8.355749 8 C px
245 7.267335 9 C pz 243 6.800157 9 C px
242 6.638462 9 C s 99 -6.072352 4 C py
186 5.954009 7 C py 213 -5.845004 8 C s
Vector 215 Occ=0.000000D+00 E= 1.721760D+00
MO Center= -6.1D-01, 4.2D-01, -6.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.746706 2 N s 271 -8.457549 10 N s
100 4.902647 4 C pz 98 4.655392 4 C px
128 4.112763 5 C py 390 -4.103966 15 H s
215 -4.059591 8 C py 368 3.486253 14 O s
133 -3.100807 5 C pz 184 3.039241 7 C s
Vector 216 Occ=0.000000D+00 E= 1.740009D+00
MO Center= 4.7D-01, -7.8D-01, 5.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.127147 7 C dxy 202 -1.036825 7 C dyz
112 -1.003760 4 C dxy 232 -0.979397 8 C dzz
115 0.969298 4 C dyz 227 0.946159 8 C dxx
144 0.846934 5 C dyz 170 0.827546 6 C dxy
141 -0.779321 5 C dxy 261 -0.761400 9 C dzz
Vector 217 Occ=0.000000D+00 E= 1.747567D+00
MO Center= -5.2D-01, -1.2D-01, -5.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.665506 7 C s 215 -4.327986 8 C py
271 -4.095488 10 N s 213 -3.968168 8 C s
244 3.322203 9 C py 400 3.145992 16 H s
248 2.690929 9 C py 304 2.252308 11 O s
242 -2.092203 9 C s 14 1.975627 1 O s
Vector 218 Occ=0.000000D+00 E= 1.772687D+00
MO Center= 5.4D-01, 2.2D-01, 5.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 4.604942 4 C py 188 4.396741 7 C s
159 4.361962 6 C s 128 4.308510 5 C py
184 4.309665 7 C s 273 -3.903005 10 N py
130 -3.816918 5 C s 215 -3.752217 8 C py
133 -3.644652 5 C pz 131 -3.504911 5 C px
Vector 219 Occ=0.000000D+00 E= 1.791648D+00
MO Center= 3.3D-01, 2.0D-01, 3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.474689 9 C s 213 -5.332879 8 C s
214 5.102632 8 C px 216 5.096956 8 C pz
339 -4.782705 13 O s 130 4.722733 5 C s
39 4.529951 2 N s 188 -4.163059 7 C s
271 4.089838 10 N s 300 4.040721 11 O s
Vector 220 Occ=0.000000D+00 E= 1.818876D+00
MO Center= -1.4D+00, 5.0D-01, -1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.173729 4 C dzz 111 1.156605 4 C dxx
40 0.955462 2 N px 260 0.949814 9 C dyz
257 -0.938922 9 C dxy 42 -0.897384 2 N pz
141 0.651306 5 C dxy 53 0.646631 2 N dxx
58 -0.641937 2 N dzz 228 0.526233 8 C dxy
Vector 221 Occ=0.000000D+00 E= 1.850529D+00
MO Center= 8.2D-01, -3.7D-01, 9.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.485019 7 C dxy 202 -1.420970 7 C dyz
228 1.385980 8 C dxy 231 -1.385588 8 C dyz
112 -1.265278 4 C dxy 115 1.216226 4 C dyz
257 -0.950850 9 C dxy 260 0.766907 9 C dyz
144 0.741595 5 C dyz 174 0.738274 6 C dzz
Vector 222 Occ=0.000000D+00 E= 1.857593D+00
MO Center= 3.3D-03, 6.1D-01, -5.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.722710 10 N s 213 -4.509490 8 C s
39 4.373501 2 N s 186 -4.278485 7 C py
389 -4.224596 15 H s 97 -4.032720 4 C s
99 3.005198 4 C py 128 2.841487 5 C py
42 2.721325 2 N pz 390 -2.636636 15 H s
Vector 223 Occ=0.000000D+00 E= 1.888340D+00
MO Center= -1.9D-01, -2.5D-01, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.652595 10 N s 184 6.400066 7 C s
215 -5.475126 8 C py 130 5.190147 5 C s
273 -4.815448 10 N py 188 -4.194735 7 C s
101 3.470966 4 C s 159 -3.405726 6 C s
216 3.394506 8 C pz 133 3.361475 5 C pz
Vector 224 Occ=0.000000D+00 E= 1.919183D+00
MO Center= -5.8D-01, 1.7D-01, -6.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.732278 2 N s 216 6.285919 8 C pz
100 6.180763 4 C pz 271 -5.617483 10 N s
98 5.581827 4 C px 215 -5.460795 8 C py
214 5.422241 8 C px 273 -5.197217 10 N py
126 -5.048954 5 C s 42 5.004387 2 N pz
Vector 225 Occ=0.000000D+00 E= 1.968164D+00
MO Center= 1.4D-01, -1.2D-01, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -8.854934 7 C py 99 8.373157 4 C py
215 -7.625950 8 C py 214 -5.349538 8 C px
216 -4.955180 8 C pz 128 4.831794 5 C py
41 -3.910285 2 N py 97 3.852297 4 C s
127 3.871058 5 C px 158 3.864503 6 C pz
Vector 226 Occ=0.000000D+00 E= 1.986273D+00
MO Center= -1.5D+00, 5.7D-01, -1.6D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.000331 9 C s 41 -6.429776 2 N py
99 6.254797 4 C py 68 -4.687713 3 O s
271 4.265185 10 N s 126 -3.989125 5 C s
97 -3.661437 4 C s 10 3.605304 1 O s
213 -3.435772 8 C s 215 3.223501 8 C py
Vector 227 Occ=0.000000D+00 E= 2.017355D+00
MO Center= -9.2D-01, -2.5D-01, -9.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.268408 2 N s 242 -12.312627 9 C s
271 7.898607 10 N s 216 -6.732961 8 C pz
214 -6.462076 8 C px 155 4.794241 6 C s
43 -4.613709 2 N s 186 -4.441422 7 C py
273 4.121842 10 N py 100 3.954783 4 C pz
Vector 228 Occ=0.000000D+00 E= 2.040940D+00
MO Center= 2.4D-01, -3.9D-02, 2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 19.127143 9 C s 213 -7.756136 8 C s
99 7.708748 4 C py 97 -7.345837 4 C s
216 5.923691 8 C pz 214 5.534588 8 C px
244 5.410865 9 C py 41 -4.216542 2 N py
271 3.850925 10 N s 273 -2.900257 10 N py
Vector 229 Occ=0.000000D+00 E= 2.049710D+00
MO Center= -1.9D-02, -3.8D-01, 1.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.424708 10 N s 39 -12.589172 2 N s
215 7.557843 8 C py 100 -5.695151 4 C pz
98 -5.589341 4 C px 213 -5.001687 8 C s
273 5.020140 10 N py 130 4.019484 5 C s
245 3.421129 9 C pz 42 -3.381478 2 N pz
Vector 230 Occ=0.000000D+00 E= 2.081461D+00
MO Center= 1.4D+00, -2.5D-01, 1.6D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -0.951887 7 C dzz 198 0.929922 7 C dxx
382 0.832493 14 O dxx 387 -0.807138 14 O dzz
272 0.744577 10 N px 369 -0.743301 14 O px
274 -0.714052 10 N pz 371 0.697113 14 O pz
218 0.653199 8 C px 276 -0.645448 10 N px
Vector 231 Occ=0.000000D+00 E= 2.094904D+00
MO Center= 4.9D-02, -1.2D-01, 6.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.965152 10 N s 39 -11.292973 2 N s
242 -10.614626 9 C s 97 6.693039 4 C s
216 -5.420591 8 C pz 215 5.138498 8 C py
99 -5.007811 4 C py 244 -4.962949 9 C py
214 -4.637455 8 C px 114 4.320255 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.123387D+00
MO Center= 1.7D+00, -2.0D-01, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.256633 14 O dxy 386 -1.119547 14 O dyz
327 0.681711 12 H px 329 -0.648174 12 H pz
202 0.621219 7 C dyz 199 -0.558548 7 C dxy
354 -0.551180 13 O dxy 357 0.546865 13 O dyz
228 -0.518731 8 C dxy 318 0.456543 11 O dyz
Vector 233 Occ=0.000000D+00 E= 2.128379D+00
MO Center= -4.8D-01, -2.5D-01, -4.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.806137 10 N s 215 5.704586 8 C py
242 -5.400058 9 C s 213 4.379472 8 C s
99 -3.235988 4 C py 322 3.168861 12 H s
39 -3.049082 2 N s 372 -3.025862 14 O s
216 -2.913644 8 C pz 273 2.864073 10 N py
Vector 234 Occ=0.000000D+00 E= 2.190110D+00
MO Center= 6.2D-01, -3.2D-01, 6.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.011808 10 N s 184 -5.452515 7 C s
201 4.676334 7 C dyy 130 3.937092 5 C s
209 -3.902201 8 C s 215 3.404331 8 C py
238 2.961096 9 C s 114 -2.916609 4 C dyy
151 -2.903947 6 C s 190 -2.856452 7 C py
Vector 235 Occ=0.000000D+00 E= 2.201350D+00
MO Center= -1.9D+00, 6.0D-01, -2.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.082830 1 O dxy 83 -1.067060 3 O dxy
86 1.015594 3 O dyz 28 -1.006016 1 O dyz
53 -0.965969 2 N dxx 58 0.894158 2 N dzz
102 0.745625 4 C px 44 -0.674325 2 N px
40 0.651286 2 N px 104 -0.635251 4 C pz
Vector 236 Occ=0.000000D+00 E= 2.202107D+00
MO Center= -5.6D-01, 1.2D+00, -7.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.777343 9 C s 99 4.859445 4 C py
39 -3.970275 2 N s 155 -3.201768 6 C s
142 -2.932730 5 C dxz 130 -2.820783 5 C s
244 2.668101 9 C py 129 2.612720 5 C pz
127 2.545423 5 C px 201 2.445693 7 C dyy
Vector 237 Occ=0.000000D+00 E= 2.236544D+00
MO Center= 1.2D+00, -1.1D+00, 1.4D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.269344 8 C dxy 231 -1.131590 8 C dyz
286 1.089447 10 N dxy 289 -0.898341 10 N dyz
198 0.885871 7 C dxx 203 -0.860682 7 C dzz
290 0.732373 10 N dzz 314 -0.684106 11 O dxx
285 -0.636204 10 N dxx 319 0.638024 11 O dzz
Vector 238 Occ=0.000000D+00 E= 2.287592D+00
MO Center= 3.8D-01, -3.3D-01, 4.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 7.832862 16 H s 259 -6.484426 9 C dyy
271 6.183019 10 N s 257 -4.491009 9 C dxy
238 -4.330423 9 C s 113 4.239673 4 C dxz
260 -3.717466 9 C dyz 215 3.429889 8 C py
372 -3.316350 14 O s 230 3.298960 8 C dyy
Vector 239 Occ=0.000000D+00 E= 2.308340D+00
MO Center= 2.4D-01, 5.2D-01, 2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 5.450103 4 C dxz 43 4.930961 2 N s
271 -4.915297 10 N s 399 4.523035 16 H s
389 4.365021 15 H s 97 -4.255578 4 C s
116 3.782731 4 C dzz 144 3.513547 5 C dyz
372 3.490298 14 O s 111 3.434622 4 C dxx
Vector 240 Occ=0.000000D+00 E= 2.348183D+00
MO Center= 1.1D-01, -1.1D+00, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.028376 2 N dxy 289 -1.029615 10 N dyz
57 -0.980823 2 N dyz 354 0.981815 13 O dxy
357 -0.965912 13 O dyz 286 0.952465 10 N dxy
285 0.800944 10 N dxx 290 -0.716263 10 N dzz
86 -0.544993 3 O dyz 227 -0.526980 8 C dxx
Vector 241 Occ=0.000000D+00 E= 2.382770D+00
MO Center= -1.9D-01, 1.1D-01, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.338937 10 N s 39 -5.326823 2 N s
300 -3.376245 11 O s 231 3.284992 8 C dyz
322 3.282698 12 H s 399 -3.159847 16 H s
273 2.978678 10 N py 228 2.871903 8 C dxy
372 -2.798756 14 O s 257 2.636562 9 C dxy
Vector 242 Occ=0.000000D+00 E= 2.397823D+00
MO Center= -9.4D-01, 4.4D-02, -1.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.652887 2 N dxy 57 -1.553494 2 N dyz
112 -1.061435 4 C dxy 115 1.005140 4 C dyz
25 0.809238 1 O dxy 86 -0.754129 3 O dyz
199 0.726899 7 C dxy 83 0.712452 3 O dxy
202 -0.711188 7 C dyz 28 -0.680053 1 O dyz
Vector 243 Occ=0.000000D+00 E= 2.482253D+00
MO Center= 1.2D+00, -4.3D-01, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -6.307698 14 O s 271 6.174899 10 N s
184 5.216462 7 C s 39 5.153046 2 N s
242 -3.890678 9 C s 370 3.744516 14 O py
304 -3.410259 11 O s 321 3.408690 12 H s
209 3.243816 8 C s 186 -3.131190 7 C py
Vector 244 Occ=0.000000D+00 E= 2.508157D+00
MO Center= 2.8D-01, 1.3D-01, 2.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.053564 14 O s 271 -5.410622 10 N s
39 -4.265305 2 N s 200 -3.963605 7 C dxz
300 3.935949 11 O s 130 3.859832 5 C s
230 3.861988 8 C dyy 231 -3.612838 8 C dyz
242 3.479594 9 C s 122 3.242285 5 C s
Vector 245 Occ=0.000000D+00 E= 2.576661D+00
MO Center= 1.4D+00, -1.1D+00, 1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.018367 11 O s 275 3.372504 10 N s
274 -3.140743 10 N pz 215 3.120507 8 C py
303 -3.049559 11 O pz 97 -3.027574 4 C s
339 2.977832 13 O s 301 -2.855082 11 O px
272 -2.768665 10 N px 271 -2.753001 10 N s
Vector 246 Occ=0.000000D+00 E= 2.606981D+00
MO Center= 9.9D-01, -3.5D-02, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 12.353634 14 O s 275 4.549393 10 N s
201 -3.909995 7 C dyy 180 -3.633779 7 C s
321 -3.523174 12 H s 187 -3.424897 7 C pz
244 -3.182652 9 C py 97 3.062017 4 C s
185 -3.002932 7 C px 214 2.779921 8 C px
Vector 247 Occ=0.000000D+00 E= 2.630421D+00
MO Center= -1.9D+00, 7.3D-01, -2.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.914293 2 N s 10 -7.070933 1 O s
68 -6.131106 3 O s 43 -4.858288 2 N s
12 3.631831 1 O py 70 -3.008021 3 O py
213 2.150336 8 C s 42 -2.112082 2 N pz
188 1.981005 7 C s 40 -1.942737 2 N px
Vector 248 Occ=0.000000D+00 E= 2.658181D+00
MO Center= 4.7D-01, -1.3D+00, 6.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.774155 10 N s 339 4.571733 13 O s
368 -2.892811 14 O s 130 -2.720306 5 C s
273 2.719126 10 N py 271 -2.609677 10 N s
260 -2.559316 9 C dyz 228 -2.546378 8 C dxy
231 -2.497572 8 C dyz 257 -2.448763 9 C dxy
Vector 249 Occ=0.000000D+00 E= 2.659648D+00
MO Center= 3.0D-01, -1.4D+00, 4.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.783219 13 O s 68 -4.570724 3 O s
273 4.581620 10 N py 216 -4.384597 8 C pz
214 -4.350411 8 C px 272 4.335120 10 N px
300 -4.287706 11 O s 41 -4.212222 2 N py
274 4.174179 10 N pz 242 -3.825436 9 C s
Vector 250 Occ=0.000000D+00 E= 2.678710D+00
MO Center= -5.3D-01, 1.1D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.740633 9 C s 41 7.369795 2 N py
68 7.335708 3 O s 99 -6.787698 4 C py
10 -5.724509 1 O s 244 -3.514509 9 C py
372 -3.433716 14 O s 70 3.141560 3 O py
321 -3.141247 12 H s 213 3.120574 8 C s
Vector 251 Occ=0.000000D+00 E= 2.721073D+00
MO Center= 2.5D-01, -1.3D-01, 2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.374569 9 C s 339 -6.016615 13 O s
214 4.573044 8 C px 216 4.517869 8 C pz
184 -4.119014 7 C s 300 4.009790 11 O s
273 -3.851674 10 N py 215 3.613034 8 C py
321 -3.560908 12 H s 272 -3.517638 10 N px
Vector 252 Occ=0.000000D+00 E= 2.736795D+00
MO Center= 1.5D-01, 5.9D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.471601 8 C px 239 0.470858 9 C px
181 0.463370 7 C px 94 0.441250 4 C px
183 -0.437079 7 C pz 212 -0.426841 8 C pz
241 -0.415338 9 C pz 96 -0.407059 4 C pz
235 -0.404331 9 C px 177 -0.396982 7 C px
Vector 253 Occ=0.000000D+00 E= 2.761451D+00
MO Center= -2.6D-01, 4.4D-01, -3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.682758 10 N s 41 -4.183268 2 N py
399 4.103313 16 H s 115 -4.008455 4 C dyz
112 -3.820190 4 C dxy 271 3.438201 10 N s
68 -3.386114 3 O s 10 3.242281 1 O s
372 -3.162206 14 O s 188 3.117322 7 C s
Vector 254 Occ=0.000000D+00 E= 2.844635D+00
MO Center= -1.6D+00, 3.6D-01, -1.8D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.529703 2 N s 39 4.833821 2 N s
213 4.287216 8 C s 271 -4.147924 10 N s
126 -3.959543 5 C s 14 -3.589439 1 O s
114 -3.553053 4 C dyy 72 -3.350462 3 O s
215 -2.951621 8 C py 275 -2.956590 10 N s
Vector 255 Occ=0.000000D+00 E= 2.892671D+00
MO Center= 4.5D-01, -3.0D-01, 5.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.492583 10 N s 238 4.462008 9 C s
275 4.334436 10 N s 368 -4.287467 14 O s
155 4.036097 6 C s 242 -3.744494 9 C s
229 -3.485957 8 C dxz 273 3.378343 10 N py
322 2.853610 12 H s 216 -2.697309 8 C pz
Vector 256 Occ=0.000000D+00 E= 2.907414D+00
MO Center= 1.2D+00, -1.1D+00, 1.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.119206 14 O s 271 -5.748906 10 N s
242 4.189161 9 C s 321 -4.057402 12 H s
186 3.628026 7 C py 159 3.600367 6 C s
130 -3.488669 5 C s 188 3.179631 7 C s
304 3.167804 11 O s 372 -3.095107 14 O s
Vector 257 Occ=0.000000D+00 E= 2.950871D+00
MO Center= -5.3D-02, 1.1D+00, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.954835 5 C px 125 -0.897326 5 C pz
119 -0.700568 5 C px 121 0.658860 5 C pz
112 -0.541393 4 C dxy 115 0.525276 4 C dyz
210 -0.493067 8 C px 181 -0.483283 7 C px
212 0.464022 8 C pz 183 0.455493 7 C pz
Vector 258 Occ=0.000000D+00 E= 2.954973D+00
MO Center= -3.3D-01, 4.4D-01, -3.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.919211 4 C px 96 -0.864006 4 C pz
210 -0.710354 8 C px 212 0.668376 8 C pz
90 -0.656495 4 C px 92 0.616273 4 C pz
206 0.500133 8 C px 208 -0.471246 8 C pz
123 -0.468849 5 C px 125 0.441956 5 C pz
Vector 259 Occ=0.000000D+00 E= 2.983978D+00
MO Center= 4.7D-01, 4.0D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.968313 7 C px 183 -0.915731 7 C pz
239 -0.869545 9 C px 241 0.817854 9 C pz
177 -0.678366 7 C px 179 0.638923 7 C pz
235 0.609927 9 C px 237 -0.573253 9 C pz
227 -0.457275 8 C dxx 232 0.442767 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.995194D+00
MO Center= 3.6D-01, 8.3D-01, 3.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.873377 6 C px 154 -0.821224 6 C pz
210 -0.730117 8 C px 212 0.684138 8 C pz
148 -0.642200 6 C px 150 0.603913 6 C pz
94 -0.545462 4 C px 199 -0.525895 7 C dxy
96 0.512196 4 C pz 206 0.507952 8 C px
Vector 261 Occ=0.000000D+00 E= 3.049688D+00
MO Center= 1.6D+00, 5.0D-02, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 5.524748 12 H s 184 -3.615573 7 C s
300 3.413680 11 O s 321 -2.890058 12 H s
275 -2.422626 10 N s 220 2.214239 8 C pz
130 -2.044168 5 C s 368 -1.958500 14 O s
45 1.939850 2 N py 159 1.928846 6 C s
Vector 262 Occ=0.000000D+00 E= 3.137991D+00
MO Center= -3.0D-01, 1.1D+00, -4.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.110650 5 C s 213 5.029047 8 C s
389 5.032909 15 H s 242 -4.420755 9 C s
215 4.376093 8 C py 399 -4.213854 16 H s
244 -4.004246 9 C py 14 -3.816624 1 O s
128 -3.687923 5 C py 122 -3.230657 5 C s
Vector 263 Occ=0.000000D+00 E= 3.156868D+00
MO Center= 2.6D-01, 5.4D-01, 2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -3.228607 13 O s 72 3.188064 3 O s
45 2.817471 2 N py 275 2.643507 10 N s
43 -2.417932 2 N s 277 -1.926926 10 N py
242 -1.797165 9 C s 276 -1.770814 10 N px
249 -1.707780 9 C pz 278 -1.698000 10 N pz
Vector 264 Occ=0.000000D+00 E= 3.193014D+00
MO Center= 1.3D-01, 7.1D-01, 6.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.638645 6 C px 154 -0.602748 6 C pz
257 -0.595498 9 C dxy 181 -0.585164 7 C px
260 0.584833 9 C dyz 183 0.551530 7 C pz
218 0.553928 8 C px 102 0.542391 4 C px
123 -0.535953 5 C px 220 -0.521882 8 C pz
Vector 265 Occ=0.000000D+00 E= 3.224460D+00
MO Center= 4.0D-02, 7.2D-01, -2.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.591756 4 C dxy 109 -0.543907 4 C dyz
112 -0.488521 4 C dxy 193 0.456821 7 C dxy
251 -0.451410 9 C dxy 115 0.445943 4 C dyz
196 -0.438559 7 C dyz 134 -0.391727 5 C dxx
139 0.376552 5 C dzz 254 0.360976 9 C dyz
Vector 266 Occ=0.000000D+00 E= 3.263047D+00
MO Center= -3.1D-01, 1.6D-01, -3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.987723 9 C s 97 -6.736575 4 C s
213 -6.284046 8 C s 126 5.964833 5 C s
43 5.033032 2 N s 184 4.745936 7 C s
244 4.094935 9 C py 72 -3.898452 3 O s
275 3.437561 10 N s 155 -3.323822 6 C s
Vector 267 Occ=0.000000D+00 E= 3.269447D+00
MO Center= 2.6D-01, 7.5D-01, 2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.456865 6 C px 135 0.449234 5 C dxy
154 -0.427942 6 C pz 164 0.426180 6 C dxy
167 -0.421119 6 C dyz 138 -0.385696 5 C dyz
197 -0.369798 7 C dzz 214 -0.344652 8 C px
192 0.340045 7 C dxx 193 -0.331735 7 C dxy
Vector 268 Occ=0.000000D+00 E= 3.309036D+00
MO Center= 7.0D-01, -9.9D-01, 8.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.880510 10 N s 304 -7.889127 11 O s
300 6.819012 11 O s 213 6.215237 8 C s
159 -4.901627 6 C s 72 4.482677 3 O s
242 -4.100109 9 C s 339 3.794471 13 O s
368 -3.790491 14 O s 184 -3.744512 7 C s
Vector 269 Occ=0.000000D+00 E= 3.361995D+00
MO Center= -2.7D-01, -7.0D-02, -2.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.999844 2 N s 242 -9.928903 9 C s
68 6.639450 3 O s 368 -6.079968 14 O s
72 -5.919211 3 O s 14 -5.304227 1 O s
213 5.158879 8 C s 343 4.926707 13 O s
130 -4.846775 5 C s 275 -4.735204 10 N s
Vector 270 Occ=0.000000D+00 E= 3.379763D+00
MO Center= 5.9D-01, -9.8D-01, 7.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.981945 11 O s 343 -10.697882 13 O s
300 -9.376598 11 O s 339 7.871035 13 O s
276 -5.703764 10 N px 278 -5.637118 10 N pz
14 5.306017 1 O s 368 -4.895133 14 O s
277 -4.537562 10 N py 10 -4.439156 1 O s
Vector 271 Occ=0.000000D+00 E= 3.387206D+00
MO Center= -9.9D-01, 1.5D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.878361 1 O s 10 -9.792645 1 O s
72 -9.788923 3 O s 304 -9.420165 11 O s
45 -9.333610 2 N py 343 7.448007 13 O s
68 7.038091 3 O s 300 7.035566 11 O s
339 -5.450193 13 O s 276 4.826249 10 N px
Vector 272 Occ=0.000000D+00 E= 3.413186D+00
MO Center= -2.3D-01, -1.3D-01, -2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.240061 3 O s 43 -7.127177 2 N s
68 -6.395252 3 O s 275 -6.198943 10 N s
343 6.059878 13 O s 368 -6.007762 14 O s
97 -5.086989 4 C s 339 -4.723268 13 O s
188 -3.830877 7 C s 45 3.774899 2 N py
Vector 273 Occ=0.000000D+00 E= 3.421277D+00
MO Center= -4.2D-01, 5.6D-01, -5.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.429320 9 C s 130 -7.170765 5 C s
159 6.232207 6 C s 343 5.846734 13 O s
275 -5.520123 10 N s 339 -5.192053 13 O s
14 -4.928902 1 O s 101 -4.396181 4 C s
10 4.293804 1 O s 188 4.131655 7 C s
Vector 274 Occ=0.000000D+00 E= 3.441575D+00
MO Center= -1.2D-01, 6.7D-01, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.761263 9 C dxy 254 -0.730590 9 C dyz
112 0.692245 4 C dxy 115 -0.651832 4 C dyz
135 0.556704 5 C dxy 260 0.527967 9 C dyz
145 -0.520376 5 C dzz 257 -0.506312 9 C dxy
138 -0.453345 5 C dyz 106 -0.440326 4 C dxy
Vector 275 Occ=0.000000D+00 E= 3.455287D+00
MO Center= -3.8D-01, 1.7D-01, -4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.035074 5 C s 43 4.933521 2 N s
188 4.192322 7 C s 97 -4.090813 4 C s
133 -3.873698 5 C pz 131 -3.785140 5 C px
159 3.664436 6 C s 101 -3.351101 4 C s
14 -3.100546 1 O s 104 2.799425 4 C pz
Vector 276 Occ=0.000000D+00 E= 3.468305D+00
MO Center= -9.6D-02, 1.3D+00, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.665153 4 C s 72 3.974699 3 O s
39 3.852950 2 N s 126 -3.694122 5 C s
389 -3.666615 15 H s 242 -3.346043 9 C s
43 -3.164952 2 N s 93 -3.045428 4 C s
100 3.034313 4 C pz 129 -2.986980 5 C pz
Vector 277 Occ=0.000000D+00 E= 3.475209D+00
MO Center= 3.2D-01, 8.4D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.805633 7 C dxy 196 -0.747784 7 C dyz
199 -0.672762 7 C dxy 202 0.607096 7 C dyz
167 0.534093 6 C dyz 164 -0.527834 6 C dxy
214 -0.496778 8 C px 243 0.470404 9 C px
216 0.458194 8 C pz 109 0.443528 4 C dyz
Vector 278 Occ=0.000000D+00 E= 3.500184D+00
MO Center= 3.9D-01, 5.6D-01, 3.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 -0.587743 7 C dzz 192 0.576266 7 C dxx
203 0.510286 7 C dzz 198 -0.493741 7 C dxx
225 0.486242 8 C dyz 222 -0.479563 8 C dxy
250 0.441890 9 C dxx 255 -0.438646 9 C dzz
231 -0.396897 8 C dyz 228 0.376959 8 C dxy
Vector 279 Occ=0.000000D+00 E= 3.511728D+00
MO Center= 3.7D-01, 8.6D-01, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.714861 2 N s 97 -4.523764 4 C s
368 4.540127 14 O s 184 3.302913 7 C s
242 3.307087 9 C s 130 -3.214993 5 C s
213 -3.190946 8 C s 155 -2.794946 6 C s
10 2.753497 1 O s 14 -2.672276 1 O s
Vector 280 Occ=0.000000D+00 E= 3.534136D+00
MO Center= 1.4D-01, 7.8D-01, 7.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.711374 5 C dxy 138 -0.683189 5 C dyz
144 0.496365 5 C dyz 100 0.475235 4 C pz
141 -0.474478 5 C dxy 202 -0.428167 7 C dyz
98 -0.422637 4 C px 228 -0.417581 8 C dxy
261 0.414584 9 C dzz 222 0.412047 8 C dxy
Vector 281 Occ=0.000000D+00 E= 3.542254D+00
MO Center= 2.7D-01, 5.8D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.819232 9 C s 155 -9.656123 6 C s
275 -6.023923 10 N s 99 4.801332 4 C py
129 3.646328 5 C pz 339 -3.663722 13 O s
127 3.484844 5 C px 159 3.405143 6 C s
151 3.249379 6 C s 238 -3.124347 9 C s
Vector 282 Occ=0.000000D+00 E= 3.585256D+00
MO Center= -1.0D-01, 7.8D-02, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.587742 9 C s 97 -7.253646 4 C s
213 -5.672880 8 C s 244 4.091771 9 C py
126 3.793556 5 C s 100 -3.634733 4 C pz
155 -3.549452 6 C s 98 -3.241567 4 C px
238 -2.948114 9 C s 39 -2.283540 2 N s
Vector 283 Occ=0.000000D+00 E= 3.613215D+00
MO Center= 4.4D-01, 7.8D-01, 4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.037614 5 C s 368 -4.021766 14 O s
155 -3.917319 6 C s 186 3.845687 7 C py
213 3.786452 8 C s 188 -3.188987 7 C s
159 -2.812174 6 C s 162 2.519295 6 C pz
372 2.307519 14 O s 160 2.270028 6 C px
Vector 284 Occ=0.000000D+00 E= 3.628186D+00
MO Center= 1.1D-01, 7.2D-01, 4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.596721 10 N s 126 5.146021 5 C s
271 4.455050 10 N s 215 4.024977 8 C py
155 -3.946032 6 C s 43 -3.701529 2 N s
304 -3.402235 11 O s 97 2.932462 4 C s
242 -2.815355 9 C s 129 2.740388 5 C pz
Vector 285 Occ=0.000000D+00 E= 3.648975D+00
MO Center= 1.5D-01, 2.5D-01, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -0.723763 8 C dxx 232 0.692103 8 C dzz
106 0.665533 4 C dxy 112 -0.647986 4 C dxy
221 0.636690 8 C dxx 109 -0.628469 4 C dyz
115 0.626888 4 C dyz 226 -0.605070 8 C dzz
199 -0.559249 7 C dxy 202 0.541091 7 C dyz
Vector 286 Occ=0.000000D+00 E= 3.659057D+00
MO Center= -2.1D-01, 7.1D-01, -2.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.374945 5 C s 99 7.331517 4 C py
213 4.866843 8 C s 245 -4.447816 9 C pz
243 -4.140700 9 C px 41 -3.868760 2 N py
39 3.624156 2 N s 216 -2.669835 8 C pz
343 2.636499 13 O s 98 2.581771 4 C px
Vector 287 Occ=0.000000D+00 E= 3.694700D+00
MO Center= 6.4D-02, 2.7D-01, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.816689 5 C s 184 -5.357303 7 C s
186 5.120769 7 C py 99 -5.015598 4 C py
216 4.583380 8 C pz 214 4.535866 8 C px
155 -4.483826 6 C s 242 4.075495 9 C s
215 4.032356 8 C py 245 3.155576 9 C pz
Vector 288 Occ=0.000000D+00 E= 3.695120D+00
MO Center= 3.3D-01, 6.2D-01, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.223068 8 C px 126 1.076280 5 C s
184 -0.953831 7 C s 99 -0.921716 4 C py
186 0.910780 7 C py 155 -0.805666 6 C s
245 0.770821 9 C pz 228 0.749369 8 C dxy
164 -0.736918 6 C dxy 242 0.706397 9 C s
Vector 289 Occ=0.000000D+00 E= 3.705392D+00
MO Center= 2.3D-01, 4.8D-01, 2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.197946 8 C dxy 231 -1.053673 8 C dyz
222 -0.884338 8 C dxy 225 0.790926 8 C dyz
203 -0.663912 7 C dzz 198 0.660542 7 C dxx
111 -0.576171 4 C dxx 116 0.547729 4 C dzz
105 0.502019 4 C dxx 141 -0.494840 5 C dxy
Vector 290 Occ=0.000000D+00 E= 3.713021D+00
MO Center= 8.4D-01, 4.4D-01, 8.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.602737 10 N s 213 -4.964513 8 C s
184 -4.312259 7 C s 97 4.015083 4 C s
242 3.568420 9 C s 300 3.078887 11 O s
304 -3.004437 11 O s 216 2.974802 8 C pz
214 2.935866 8 C px 43 -2.851150 2 N s
Vector 291 Occ=0.000000D+00 E= 3.726691D+00
MO Center= -8.0D-02, 7.9D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.911425 9 C dxy 260 -0.809728 9 C dyz
251 -0.663995 9 C dxy 254 0.587763 9 C dyz
116 0.542352 4 C dzz 163 0.511491 6 C dxx
111 -0.507032 4 C dxx 168 -0.489343 6 C dzz
112 0.479916 4 C dxy 98 -0.463117 4 C px
Vector 292 Occ=0.000000D+00 E= 3.758733D+00
MO Center= -4.4D-02, 7.9D-01, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.828190 6 C dxy 173 -0.828760 6 C dyz
111 -0.735651 4 C dxx 141 -0.736135 5 C dxy
116 0.730385 4 C dzz 156 -0.645881 6 C px
164 -0.632235 6 C dxy 167 0.634160 6 C dyz
144 0.621193 5 C dyz 158 0.612896 6 C pz
Vector 293 Occ=0.000000D+00 E= 3.785547D+00
MO Center= 3.0D-01, 5.5D-01, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.060121 4 C s 126 -14.124778 5 C s
155 13.388129 6 C s 184 -12.388402 7 C s
213 10.857731 8 C s 242 -10.639686 9 C s
244 -8.231842 9 C py 215 7.195705 8 C py
100 5.178881 4 C pz 98 4.871424 4 C px
Vector 294 Occ=0.000000D+00 E= 3.807581D+00
MO Center= 1.2D-01, 5.6D-01, 7.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.322978 4 C s 213 -4.959310 8 C s
126 -4.314193 5 C s 184 4.001934 7 C s
128 3.720744 5 C py 186 -3.305242 7 C py
215 -3.013671 8 C py 339 2.506288 13 O s
14 2.373628 1 O s 43 -2.279051 2 N s
Vector 295 Occ=0.000000D+00 E= 3.855839D+00
MO Center= 6.1D-01, 1.3D+00, 5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.181389 6 C s 184 -12.154107 7 C s
213 9.969099 8 C s 126 -7.859489 5 C s
242 -7.564523 9 C s 97 6.382798 4 C s
215 5.916298 8 C py 187 5.151572 7 C pz
185 4.900078 7 C px 157 -4.673344 6 C py
Vector 296 Occ=0.000000D+00 E= 3.868183D+00
MO Center= 2.3D-01, 8.2D-01, 1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.107431 4 C dxy 115 -1.080285 4 C dyz
199 -0.904624 7 C dxy 202 0.839855 7 C dyz
140 0.716573 5 C dxx 145 -0.699590 5 C dzz
174 -0.672218 6 C dzz 169 0.639556 6 C dxx
261 0.636727 9 C dzz 106 -0.625507 4 C dxy
Vector 297 Occ=0.000000D+00 E= 3.876066D+00
MO Center= 3.0D-01, 7.4D-01, 2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.294725 7 C s 126 4.026833 5 C s
155 -3.775494 6 C s 368 3.413015 14 O s
275 -3.263074 10 N s 399 2.756971 16 H s
180 -2.586301 7 C s 142 2.570956 5 C dxz
304 2.409785 11 O s 112 2.236173 4 C dxy
Vector 298 Occ=0.000000D+00 E= 3.905360D+00
MO Center= -1.3D-01, -7.2D-01, -6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.919217 10 N px 270 -0.867794 10 N pz
218 -0.774760 8 C px 36 -0.755303 2 N px
220 0.740166 8 C pz 38 0.717476 2 N pz
264 -0.693733 10 N px 276 0.682099 10 N px
278 -0.670242 10 N pz 102 0.655599 4 C px
Vector 299 Occ=0.000000D+00 E= 3.907584D+00
MO Center= 4.6D-02, 6.6D-01, -1.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.979303 9 C s 213 -4.585128 8 C s
99 3.950431 4 C py 155 -3.950607 6 C s
97 -3.561080 4 C s 144 -2.674667 5 C dyz
399 -2.591424 16 H s 141 -2.506014 5 C dxy
259 2.490453 9 C dyy 238 2.364098 9 C s
Vector 300 Occ=0.000000D+00 E= 3.927545D+00
MO Center= -5.4D-01, 5.4D-02, -5.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.889195 2 N px 38 -0.835390 2 N pz
260 0.716655 9 C dyz 257 -0.706928 9 C dxy
268 0.671607 10 N px 32 -0.653030 2 N px
270 -0.632529 10 N pz 34 0.613880 2 N pz
98 0.577536 4 C px 100 -0.567540 4 C pz
Vector 301 Occ=0.000000D+00 E= 3.980801D+00
MO Center= 4.9D-01, 3.0D-01, 4.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.017173 8 C s 97 -2.267415 4 C s
184 -2.156457 7 C s 201 -2.114153 7 C dyy
258 1.939211 9 C dxz 368 -1.721001 14 O s
43 1.629271 2 N s 122 1.598427 5 C s
187 1.523884 7 C pz 212 1.463845 8 C pz
Vector 302 Occ=0.000000D+00 E= 3.982942D+00
MO Center= 1.9D+00, -1.4D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 -0.857165 12 H px 199 0.814197 7 C dxy
326 0.807848 12 H pz 202 -0.782449 7 C dyz
218 -0.736712 8 C px 220 0.690035 8 C pz
327 0.605792 12 H px 329 -0.574931 12 H pz
189 0.568567 7 C px 191 -0.534938 7 C pz
Vector 303 Occ=0.000000D+00 E= 4.046909D+00
MO Center= 8.6D-02, 7.7D-01, 1.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.279321 7 C s 115 -3.020891 4 C dyz
213 -3.029302 8 C s 142 -2.788856 5 C dxz
202 -2.538773 7 C dyz 112 -2.507457 4 C dxy
155 -2.475273 6 C s 114 2.437134 4 C dyy
199 -2.159337 7 C dxy 97 -2.121245 4 C s
Vector 304 Occ=0.000000D+00 E= 4.105542D+00
MO Center= -7.3D-01, -1.3D+00, -6.5D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.835669 16 H px 404 -0.784905 16 H pz
405 -0.765256 16 H px 407 0.718155 16 H pz
260 0.690334 9 C dyz 257 -0.686697 9 C dxy
254 -0.592215 9 C dyz 251 0.587782 9 C dxy
218 -0.381561 8 C px 220 0.353204 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.119060D+00
MO Center= -2.0D-01, 5.3D-01, -2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.791542 5 C s 97 -6.978095 4 C s
155 -6.969934 6 C s 213 -6.194319 8 C s
184 5.787120 7 C s 257 4.504051 9 C dxy
260 4.230117 9 C dyz 201 -4.128160 7 C dyy
114 3.856209 4 C dyy 231 3.649677 8 C dyz
Vector 306 Occ=0.000000D+00 E= 4.121290D+00
MO Center= -5.8D-01, 2.5D+00, -8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.838523 15 H px 394 -0.808271 15 H pz
395 -0.717189 15 H px 397 0.693192 15 H pz
141 0.563631 5 C dxy 135 -0.502942 5 C dxy
129 -0.476620 5 C pz 138 0.432423 5 C dyz
126 -0.425057 5 C s 144 -0.365405 5 C dyz
Vector 307 Occ=0.000000D+00 E= 4.174493D+00
MO Center= 4.3D-01, 3.8D-01, 4.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.041731 9 C s 213 -7.812538 8 C s
97 -3.642426 4 C s 216 3.214844 8 C pz
214 2.963271 8 C px 244 2.643481 9 C py
200 2.499839 7 C dxz 339 -2.430750 13 O s
238 -2.360871 9 C s 99 2.339601 4 C py
Vector 308 Occ=0.000000D+00 E= 4.209778D+00
MO Center= 4.4D-03, 2.4D-01, -1.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.367001 7 C s 213 -4.884656 8 C s
242 -3.671701 9 C s 113 2.968972 4 C dxz
186 -2.884092 7 C py 214 -2.836986 8 C px
216 -2.841294 8 C pz 97 2.777128 4 C s
130 2.743956 5 C s 231 2.524870 8 C dyz
Vector 309 Occ=0.000000D+00 E= 4.223262D+00
MO Center= 2.0D-01, 7.1D-01, 1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.058997 9 C s 389 -4.457143 15 H s
97 -3.671916 4 C s 99 3.475730 4 C py
144 -3.294543 5 C dyz 231 2.839096 8 C dyz
143 2.813976 5 C dyy 141 -2.703792 5 C dxy
122 2.594086 5 C s 126 -2.536591 5 C s
Vector 310 Occ=0.000000D+00 E= 4.291367D+00
MO Center= 1.8D-01, 4.5D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.718373 9 C s 399 5.856512 16 H s
155 -5.350914 6 C s 238 -5.210213 9 C s
259 -4.984408 9 C dyy 151 3.371657 6 C s
122 -3.100300 5 C s 113 3.018613 4 C dxz
97 -3.002678 4 C s 201 -2.669798 7 C dyy
Vector 311 Occ=0.000000D+00 E= 4.317534D+00
MO Center= 2.7D-01, 1.4D-01, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.708226 8 C s 271 -3.719989 10 N s
155 -2.956895 6 C s 126 2.320593 5 C s
242 -2.300806 9 C s 184 -2.100026 7 C s
372 1.888670 14 O s 230 -1.824398 8 C dyy
209 -1.791844 8 C s 245 -1.699486 9 C pz
Vector 312 Occ=0.000000D+00 E= 4.352908D+00
MO Center= -4.7D-01, 8.3D-01, -5.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.967589 4 C s 242 -6.257377 9 C s
155 -3.725955 6 C s 184 3.488595 7 C s
201 -2.034797 7 C dyy 151 1.956569 6 C s
126 -1.735222 5 C s 39 -1.618793 2 N s
260 1.554352 9 C dyz 116 -1.541553 4 C dzz
Vector 313 Occ=0.000000D+00 E= 4.388342D+00
MO Center= 2.6D-01, -2.3D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.072721 7 C dyy 155 2.818282 6 C s
399 -2.767472 16 H s 238 2.728933 9 C s
229 -2.459366 8 C dxz 151 -2.409251 6 C s
180 2.390899 7 C s 259 2.388452 9 C dyy
322 2.276844 12 H s 275 2.165264 10 N s
Vector 314 Occ=0.000000D+00 E= 4.411059D+00
MO Center= 9.4D-01, 1.1D-01, 9.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.577366 9 C s 322 -3.757278 12 H s
186 -3.219318 7 C py 368 2.870668 14 O s
372 2.675830 14 O s 155 2.630426 6 C s
99 2.541212 4 C py 126 -2.448152 5 C s
213 -2.309481 8 C s 259 -2.303215 9 C dyy
Vector 315 Occ=0.000000D+00 E= 4.454579D+00
MO Center= 9.5D-01, 4.2D-01, 9.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.104028 4 C s 126 -3.468879 5 C s
184 -2.855826 7 C s 114 -2.753654 4 C dyy
155 2.365933 6 C s 300 2.248200 11 O s
244 -2.204338 9 C py 215 1.779957 8 C py
93 -1.714706 4 C s 186 1.673200 7 C py
Vector 316 Occ=0.000000D+00 E= 4.507829D+00
MO Center= 7.5D-01, 2.9D-01, 7.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.850955 4 C s 213 -3.142565 8 C s
126 -3.023379 5 C s 130 2.888861 5 C s
368 2.718793 14 O s 159 -2.422393 6 C s
190 -2.184035 7 C py 114 -2.156572 4 C dyy
101 1.963215 4 C s 343 -1.933950 13 O s
Vector 317 Occ=0.000000D+00 E= 4.548383D+00
MO Center= 2.5D-01, -3.2D-01, 3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.163635 4 C s 114 -2.787692 4 C dyy
186 2.797805 7 C py 155 -2.327442 6 C s
142 2.276674 5 C dxz 245 2.275182 9 C pz
215 2.250757 8 C py 214 2.160271 8 C px
216 2.081924 8 C pz 126 1.990828 5 C s
Vector 318 Occ=0.000000D+00 E= 4.591113D+00
MO Center= -7.2D-01, 5.3D-01, -8.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.830104 9 C s 213 -4.984242 8 C s
97 -3.869991 4 C s 244 3.763882 9 C py
215 -3.595352 8 C py 257 3.437845 9 C dxy
260 3.320855 9 C dyz 99 3.156252 4 C py
114 3.061353 4 C dyy 209 2.928365 8 C s
Vector 319 Occ=0.000000D+00 E= 4.614359D+00
MO Center= -2.2D-01, 1.3D-01, -2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.889121 4 C py 186 -4.938172 7 C py
245 -4.736475 9 C pz 243 -4.258397 9 C px
126 -4.200448 5 C s 128 4.168379 5 C py
260 -4.180424 9 C dyz 257 -4.142585 9 C dxy
231 -4.062289 8 C dyz 228 -3.797247 8 C dxy
Vector 320 Occ=0.000000D+00 E= 4.767108D+00
MO Center= 1.1D-02, 5.7D-01, -4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.896219 7 C s 97 -3.453777 4 C s
126 -2.682783 5 C s 389 2.688666 15 H s
368 -2.631494 14 O s 93 2.502585 4 C s
200 2.190836 7 C dxz 201 -1.842758 7 C dyy
116 1.701815 4 C dzz 143 -1.674953 5 C dyy
Vector 321 Occ=0.000000D+00 E= 4.826605D+00
MO Center= -4.6D-02, 4.4D-01, -9.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 4.239237 16 H s 155 4.007856 6 C s
242 -3.592397 9 C s 389 -2.827213 15 H s
144 -2.712655 5 C dyz 257 -2.622682 9 C dxy
259 -2.415716 9 C dyy 141 -2.331443 5 C dxy
260 -2.234606 9 C dyz 271 2.029663 10 N s
Vector 322 Occ=0.000000D+00 E= 4.865301D+00
MO Center= -5.1D-01, -1.8D-01, -5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.544507 16 H s 238 3.510550 9 C s
259 3.221120 9 C dyy 209 -2.757977 8 C s
93 -2.649556 4 C s 114 -2.537637 4 C dyy
113 -2.494028 4 C dxz 122 2.468994 5 C s
230 -2.432481 8 C dyy 39 2.295577 2 N s
Vector 323 Occ=0.000000D+00 E= 4.944971D+00
MO Center= -4.8D-01, -4.7D-01, -4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.937907 2 N dxy 54 -0.899287 2 N dxy
51 -0.821672 2 N dyz 57 0.796366 2 N dyz
279 0.675660 10 N dxx 284 -0.661021 10 N dzz
285 -0.609237 10 N dxx 290 0.590110 10 N dzz
112 0.457798 4 C dxy 115 -0.443969 4 C dyz
Vector 324 Occ=0.000000D+00 E= 4.950736D+00
MO Center= -6.9D-02, -3.7D-01, -3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.485932 10 N s 39 -3.839540 2 N s
213 -2.709411 8 C s 273 2.541218 10 N py
230 -1.953194 8 C dyy 231 1.718733 8 C dyz
216 -1.695436 8 C pz 300 -1.695372 11 O s
126 1.576555 5 C s 214 -1.563842 8 C px
Vector 325 Occ=0.000000D+00 E= 4.954304D+00
MO Center= -9.4D-01, -5.5D-02, -9.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.023388 2 N dyz 48 1.014802 2 N dxy
54 -1.001484 2 N dxy 57 1.000492 2 N dyz
112 0.733594 4 C dxy 115 -0.664031 4 C dyz
279 -0.466479 10 N dxx 283 0.466383 10 N dyz
285 0.452516 10 N dxx 289 -0.440345 10 N dyz
Vector 326 Occ=0.000000D+00 E= 4.965774D+00
MO Center= -7.7D-01, -2.2D-01, -8.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.788731 2 N dxx 52 -0.792213 2 N dzz
283 -0.746562 10 N dyz 280 0.732251 10 N dxy
289 0.705059 10 N dyz 58 0.692787 2 N dzz
286 -0.694260 10 N dxy 53 -0.686565 2 N dxx
116 0.403580 4 C dzz 111 -0.398003 4 C dxx
Vector 327 Occ=0.000000D+00 E= 4.981343D+00
MO Center= 5.6D-01, -1.4D+00, 7.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.169682 10 N dxy 286 -1.070020 10 N dxy
283 -1.012846 10 N dyz 289 0.926653 10 N dyz
228 -0.616681 8 C dxy 231 0.571191 8 C dyz
284 0.554555 10 N dzz 290 -0.488623 10 N dzz
279 -0.453083 10 N dxx 285 0.395916 10 N dxx
Vector 328 Occ=0.000000D+00 E= 5.101034D+00
MO Center= 1.1D+00, -1.8D+00, 1.4D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.897871 11 O px 299 -0.842411 11 O pz
293 -0.731499 11 O px 295 0.686609 11 O pz
301 -0.585257 11 O px 336 -0.566106 13 O px
303 0.551545 11 O pz 338 0.531328 13 O pz
332 0.466780 13 O px 334 -0.438014 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.124440D+00
MO Center= -1.5D+00, 3.9D-01, -1.6D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.756090 1 O px 9 -0.710733 1 O pz
65 -0.649173 3 O px 3 -0.619095 1 O px
67 0.609970 3 O pz 5 0.581997 1 O pz
61 0.532701 3 O px 63 -0.500575 3 O pz
11 -0.482463 1 O px 13 0.453248 1 O pz
Vector 330 Occ=0.000000D+00 E= 5.128412D+00
MO Center= 3.0D-01, -1.8D+00, 4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.892229 13 O px 338 -0.838983 13 O pz
332 -0.722573 13 O px 334 0.679478 13 O pz
340 -0.644550 13 O px 342 0.605808 13 O pz
276 -0.592949 10 N px 278 0.553034 10 N pz
297 0.496368 11 O px 7 -0.467318 1 O px
Vector 331 Occ=0.000000D+00 E= 5.137596D+00
MO Center= -1.8D+00, 4.1D-02, -1.9D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.855677 3 O px 67 -0.804215 3 O pz
44 -0.703665 2 N px 61 -0.690537 3 O px
46 0.656697 2 N pz 63 0.649065 3 O pz
69 -0.627051 3 O px 7 0.622817 1 O px
9 -0.587880 1 O pz 71 0.589253 3 O pz
Vector 332 Occ=0.000000D+00 E= 5.143077D+00
MO Center= -4.9D-01, 1.7D+00, -6.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 2.258491 9 C dxy 260 2.186541 9 C dyz
271 -2.118849 10 N s 126 2.008047 5 C s
184 1.992281 7 C s 201 -1.832759 7 C dyy
113 -1.816654 4 C dxz 133 -1.688643 5 C pz
231 1.674783 8 C dyz 228 1.618216 8 C dxy
Vector 333 Occ=0.000000D+00 E= 5.153983D+00
MO Center= -5.6D-01, -8.8D-01, -5.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.839836 9 C s 155 -2.980644 6 C s
184 2.361263 7 C s 188 -2.309129 7 C s
231 2.252893 8 C dyz 133 2.181023 5 C pz
257 2.158961 9 C dxy 228 2.089639 8 C dxy
130 2.073874 5 C s 131 2.042507 5 C px
Vector 334 Occ=0.000000D+00 E= 5.180857D+00
MO Center= 1.9D+00, 6.5D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.135634 14 O px 367 -1.070170 14 O pz
189 -0.942182 7 C px 361 -0.904318 14 O px
191 0.891460 7 C pz 363 0.852328 14 O pz
369 -0.849869 14 O px 371 0.801059 14 O pz
218 0.771559 8 C px 220 -0.728319 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.207353D+00
MO Center= 1.6D-01, -1.7D+00, 3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.935523 10 N s 343 -2.725405 13 O s
184 1.997922 7 C s 277 -1.699150 10 N py
399 1.691469 16 H s 215 -1.530295 8 C py
230 1.401337 8 C dyy 242 1.391273 9 C s
271 -1.272235 10 N s 240 1.137075 9 C py
Vector 336 Occ=0.000000D+00 E= 5.222451D+00
MO Center= -1.1D+00, 3.3D-02, -1.2D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.930496 2 N py 72 3.739119 3 O s
130 3.692218 5 C s 159 -3.694112 6 C s
188 -3.606843 7 C s 14 -3.022093 1 O s
101 3.037090 4 C s 131 3.011870 5 C px
133 2.950889 5 C pz 132 2.665374 5 C py
Vector 337 Occ=0.000000D+00 E= 5.240609D+00
MO Center= 1.2D+00, -1.3D+00, 1.4D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.313761 5 C s 304 4.893165 11 O s
188 -4.233316 7 C s 275 -3.860220 10 N s
190 -3.533590 7 C py 101 3.342512 4 C s
162 3.239932 6 C pz 131 3.094410 5 C px
133 3.106474 5 C pz 160 2.871051 6 C px
Vector 338 Occ=0.000000D+00 E= 5.246557D+00
MO Center= -1.7D+00, 4.2D-01, -1.9D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.855832 2 N s 72 -2.430871 3 O s
14 -1.975307 1 O s 113 1.893314 4 C dxz
343 1.694343 13 O s 55 -1.348062 2 N dxz
46 -1.333204 2 N pz 144 1.335793 5 C dyz
44 -1.275546 2 N px 39 -1.265052 2 N s
Vector 339 Occ=0.000000D+00 E= 5.311233D+00
MO Center= 1.8D-03, 8.4D-01, -7.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -2.296841 4 C py 39 2.269496 2 N s
182 2.047482 7 C py 115 -1.985869 4 C dyz
112 -1.887609 4 C dxy 154 -1.772952 6 C pz
123 -1.677394 5 C px 125 -1.676784 5 C pz
202 -1.614414 7 C dyz 152 -1.571381 6 C px
Vector 340 Occ=0.000000D+00 E= 5.390363D+00
MO Center= -7.2D-01, 5.1D-02, -7.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.045166 2 N s 242 -5.797926 9 C s
126 -5.280588 5 C s 271 4.699640 10 N s
155 4.305032 6 C s 114 -4.025181 4 C dyy
184 -3.653764 7 C s 97 3.401046 4 C s
93 -3.292624 4 C s 238 2.889201 9 C s
Vector 341 Occ=0.000000D+00 E= 5.516684D+00
MO Center= 3.1D-02, -7.7D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.709476 10 N s 39 -6.856196 2 N s
215 5.074138 8 C py 184 -3.330237 7 C s
267 -2.533689 10 N s 98 -2.455096 4 C px
100 -2.464875 4 C pz 209 -2.422851 8 C s
273 2.384564 10 N py 126 2.051726 5 C s
Vector 342 Occ=0.000000D+00 E= 5.601161D+00
MO Center= -7.8D-01, -2.2D-01, -8.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.967534 4 C dyy 242 -1.743758 9 C s
273 1.752397 10 N py 231 1.690529 8 C dyz
289 -1.615761 10 N dyz 228 1.560293 8 C dxy
56 -1.512394 2 N dyy 42 1.447874 2 N pz
286 -1.438642 10 N dxy 215 1.416163 8 C py
Vector 343 Occ=0.000000D+00 E= 5.657506D+00
MO Center= 1.5D-01, -8.3D-01, 2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 2.415707 10 N dyz 286 2.334019 10 N dxy
229 -2.016146 8 C dxz 215 -1.977927 8 C py
230 1.790936 8 C dyy 115 -1.467396 4 C dyz
273 -1.407577 10 N py 126 -1.353293 5 C s
274 1.359707 10 N pz 184 1.294918 7 C s
Vector 344 Occ=0.000000D+00 E= 5.675417D+00
MO Center= -2.5D-01, -7.0D-01, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.535999 4 C dyz 112 2.473125 4 C dxy
57 2.188119 2 N dyz 54 1.916721 2 N dxy
288 -1.826237 10 N dyy 273 -1.787388 10 N py
287 1.768503 10 N dxz 228 -1.685760 8 C dxy
229 1.639799 8 C dxz 215 -1.480698 8 C py
Vector 345 Occ=0.000000D+00 E= 5.793374D+00
MO Center= -5.6D-01, -2.9D-01, -5.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.769478 4 C dyz 242 -3.704659 9 C s
112 3.655180 4 C dxy 238 3.060985 9 C s
57 2.918715 2 N dyz 259 2.744085 9 C dyy
257 2.730354 9 C dxy 54 2.713916 2 N dxy
228 2.547591 8 C dxy 260 2.541170 9 C dyz
Vector 346 Occ=0.000000D+00 E= 6.011866D+00
MO Center= 1.8D+00, 3.7D-01, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.182589 6 C s 322 -2.108358 12 H s
130 2.014491 5 C s 186 1.996591 7 C py
229 -1.979642 8 C dxz 372 1.797800 14 O s
188 -1.752846 7 C s 216 1.711743 8 C pz
214 1.647241 8 C px 366 1.551544 14 O py
Vector 347 Occ=0.000000D+00 E= 6.221774D+00
MO Center= 1.5D+00, -6.5D-01, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.930984 10 N s 213 1.745102 8 C s
215 1.582898 8 C py 200 -1.216526 7 C dxz
287 -1.078084 10 N dxz 299 -1.075787 11 O pz
267 -1.064718 10 N s 130 1.032663 5 C s
297 -0.997821 11 O px 186 0.942925 7 C py
Vector 348 Occ=0.000000D+00 E= 6.369707D+00
MO Center= 1.4D+00, -5.5D-01, 1.5D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 3.085499 8 C dyz 228 2.850497 8 C dxy
201 -2.660143 7 C dyy 155 -2.581031 6 C s
184 1.885825 7 C s 213 -1.781036 8 C s
126 1.703176 5 C s 229 1.518048 8 C dxz
97 -1.490961 4 C s 242 1.469736 9 C s
Vector 349 Occ=0.000000D+00 E= 6.411859D+00
MO Center= -1.7D+00, 6.5D-01, -1.8D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.201530 4 C dyy 56 -2.336096 2 N dyy
213 -2.237903 8 C s 126 2.001754 5 C s
155 -1.972688 6 C s 122 -1.864109 5 C s
184 1.812472 7 C s 238 -1.757802 9 C s
201 -1.555517 7 C dyy 231 1.440362 8 C dyz
Vector 350 Occ=0.000000D+00 E= 6.497795D+00
MO Center= 1.3D-01, -1.6D+00, 2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 1.591540 13 O py 184 1.540164 7 C s
269 1.543058 10 N py 343 1.398895 13 O s
288 -1.211054 10 N dyy 37 -1.188834 2 N py
356 1.183431 13 O dyy 229 1.071099 8 C dxz
97 -1.057995 4 C s 99 1.049484 4 C py
Vector 351 Occ=0.000000D+00 E= 6.522857D+00
MO Center= -1.4D+00, -1.1D-01, -1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.192786 2 N py 99 -1.721063 4 C py
242 -1.508598 9 C s 41 1.486919 2 N py
57 -1.476530 2 N dyz 14 -1.416397 1 O s
54 -1.401697 2 N dxy 66 1.305219 3 O py
238 -1.289558 9 C s 72 1.251197 3 O s
Vector 352 Occ=0.000000D+00 E= 6.840542D+00
MO Center= -2.1D+00, 6.2D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.665871 1 O dyz 77 -0.654538 3 O dxy
19 -0.603251 1 O dxy 18 -0.578928 1 O dxx
80 0.530636 3 O dyz 23 0.520046 1 O dzz
81 -0.498705 3 O dzz 76 0.443527 3 O dxx
28 -0.310039 1 O dyz 83 0.300379 3 O dxy
Vector 353 Occ=0.000000D+00 E= 6.843554D+00
MO Center= 4.9D-01, -2.6D+00, 7.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.855661 13 O dzz 347 0.804645 13 O dxx
348 -0.638591 13 O dxy 351 0.450777 13 O dyz
358 0.424686 13 O dzz 353 -0.399630 13 O dxx
354 0.314249 13 O dxy 312 -0.226593 11 O dyz
357 -0.221169 13 O dyz 309 0.206917 11 O dxy
Vector 354 Occ=0.000000D+00 E= 6.860283D+00
MO Center= -2.1D+00, 5.1D-01, -2.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -0.691440 3 O dzz 76 0.661659 3 O dxx
18 0.632078 1 O dxx 23 -0.608464 1 O dzz
77 -0.391383 3 O dxy 87 0.343807 3 O dzz
82 -0.326403 3 O dxx 24 -0.315090 1 O dxx
22 -0.304895 1 O dyz 29 0.300936 1 O dzz
Vector 355 Occ=0.000000D+00 E= 6.872079D+00
MO Center= 1.7D+00, -1.2D+00, 1.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.183747 11 O dxy 312 -1.106441 11 O dyz
377 0.673873 14 O dxy 380 -0.632074 14 O dyz
315 -0.605445 11 O dxy 318 0.568601 11 O dyz
383 -0.338341 14 O dxy 386 0.315821 14 O dyz
348 0.308588 13 O dxy 351 -0.271892 13 O dyz
Vector 356 Occ=0.000000D+00 E= 6.939878D+00
MO Center= 3.1D-01, -2.5D+00, 5.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.171896 9 C s 97 2.138019 4 C s
275 -1.660204 10 N s 349 1.608217 13 O dxz
215 -0.904854 8 C py 244 -0.883365 9 C py
99 -0.873948 4 C py 213 0.864439 8 C s
355 -0.863292 13 O dxz 300 -0.845622 11 O s
Vector 357 Occ=0.000000D+00 E= 6.958404D+00
MO Center= -2.2D+00, 5.8D-01, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.504154 2 N s 97 -1.605657 4 C s
213 -1.259420 8 C s 78 -1.240756 3 O dxz
20 -1.177183 1 O dxz 39 0.785329 2 N s
216 0.774055 8 C pz 188 -0.746491 7 C s
100 0.712111 4 C pz 130 0.707228 5 C s
Vector 358 Occ=0.000000D+00 E= 6.992893D+00
MO Center= -1.9D+00, 4.3D-01, -2.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.934334 9 C s 99 2.820888 4 C py
213 -2.827304 8 C s 97 -2.158731 4 C s
41 -2.123583 2 N py 244 1.788490 9 C py
216 1.517562 8 C pz 214 1.409768 8 C px
10 1.206190 1 O s 68 -1.200238 3 O s
Vector 359 Occ=0.000000D+00 E= 7.016967D+00
MO Center= 1.4D+00, -2.0D+00, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.824107 13 O dxy 308 0.790087 11 O dxx
313 -0.791729 11 O dzz 351 -0.794031 13 O dyz
354 -0.569842 13 O dxy 357 0.549637 13 O dyz
314 -0.531936 11 O dxx 319 0.533768 11 O dzz
285 -0.318562 10 N dxx 290 0.296978 10 N dzz
Vector 360 Occ=0.000000D+00 E= 7.037727D+00
MO Center= -2.2D+00, 6.9D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.846702 1 O dxy 80 -0.749720 3 O dyz
22 -0.713420 1 O dyz 77 0.710900 3 O dxy
25 -0.608397 1 O dxy 54 -0.580169 2 N dxy
57 0.543129 2 N dyz 86 0.541053 3 O dyz
28 0.514480 1 O dyz 83 -0.515144 3 O dxy
Vector 361 Occ=0.000000D+00 E= 7.055724D+00
MO Center= 1.0D+00, -2.2D+00, 1.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 -0.910407 13 O dyz 348 0.881815 13 O dxy
357 0.614319 13 O dyz 354 -0.595076 13 O dxy
308 -0.577484 11 O dxx 313 0.576089 11 O dzz
347 0.489689 13 O dxx 352 -0.406677 13 O dzz
314 0.384448 11 O dxx 319 -0.382547 11 O dzz
Vector 362 Occ=0.000000D+00 E= 7.075696D+00
MO Center= -2.0D+00, 5.6D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.972364 3 O dxy 80 0.954672 3 O dyz
19 0.949329 1 O dxy 22 -0.857950 1 O dyz
83 0.664426 3 O dxy 86 -0.652410 3 O dyz
25 -0.644763 1 O dxy 28 0.582841 1 O dyz
40 -0.381253 2 N px 42 0.358261 2 N pz
Vector 363 Occ=0.000000D+00 E= 7.080414D+00
MO Center= 1.9D+00, 7.0D-01, 1.9D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.984262 14 O dxx 381 -0.976567 14 O dzz
382 -0.652273 14 O dxx 387 0.647468 14 O dzz
203 0.353559 7 C dzz 198 -0.349200 7 C dxx
369 0.280511 14 O px 371 -0.263184 14 O pz
228 -0.188144 8 C dxy 19 0.182798 1 O dxy
Vector 364 Occ=0.000000D+00 E= 7.126833D+00
MO Center= 1.9D+00, -1.1D-01, 2.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.201729 14 O dxy 380 -1.125780 14 O dyz
383 -0.817237 14 O dxy 386 0.765933 14 O dyz
309 -0.738731 11 O dxy 312 0.694436 11 O dyz
315 0.488028 11 O dxy 318 -0.455915 11 O dyz
199 0.339996 7 C dxy 202 -0.312061 7 C dyz
Vector 365 Occ=0.000000D+00 E= 7.159300D+00
MO Center= -2.0D+00, 5.8D-01, -2.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.308416 8 C s 41 -0.981783 2 N py
21 0.719434 1 O dyy 242 -0.711648 9 C s
79 -0.705554 3 O dyy 27 -0.525171 1 O dyy
68 -0.522229 3 O s 85 0.509175 3 O dyy
10 0.488677 1 O s 245 -0.467719 9 C pz
Vector 366 Occ=0.000000D+00 E= 7.195084D+00
MO Center= 9.3D-01, -2.1D+00, 1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.251231 9 C s 97 2.213125 4 C s
155 1.907220 6 C s 271 1.530843 10 N s
184 -1.423378 7 C s 215 1.412637 8 C py
244 -1.374393 9 C py 126 -1.300940 5 C s
300 0.858085 11 O s 231 -0.790499 8 C dyz
Vector 367 Occ=0.000000D+00 E= 7.276803D+00
MO Center= 1.2D+00, -1.3D+00, 1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.741411 10 N s 215 1.766598 8 C py
300 -1.735767 11 O s 184 -1.237460 7 C s
273 1.167801 10 N py 230 -1.073254 8 C dyy
231 1.048787 8 C dyz 399 -0.975806 16 H s
302 -0.961041 11 O py 310 0.947029 11 O dxz
Vector 368 Occ=0.000000D+00 E= 7.325627D+00
MO Center= -1.3D+00, 2.0D-01, -1.4D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.029243 2 N s 126 -2.430535 5 C s
100 2.294565 4 C pz 98 2.213518 4 C px
242 -1.867058 9 C s 155 1.836701 6 C s
43 1.808673 2 N s 42 1.772020 2 N pz
40 1.652710 2 N px 271 -1.499389 10 N s
Vector 369 Occ=0.000000D+00 E= 7.367676D+00
MO Center= 1.1D+00, -1.3D+00, 1.3D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.160428 8 C py 275 2.862504 10 N s
271 2.818692 10 N s 39 -2.585559 2 N s
184 -1.964348 7 C s 300 1.851336 11 O s
213 -1.686317 8 C s 273 1.538817 10 N py
368 1.511231 14 O s 97 1.451846 4 C s
Vector 370 Occ=0.000000D+00 E= 7.477481D+00
MO Center= 1.2D+00, -4.9D-01, 1.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.564012 14 O s 271 -3.980938 10 N s
155 -3.080541 6 C s 187 -2.218697 7 C pz
339 1.964051 13 O s 185 -1.937589 7 C px
321 -1.879906 12 H s 180 -1.786387 7 C s
186 1.695058 7 C py 216 1.659759 8 C pz
Vector 371 Occ=0.000000D+00 E= 7.495453D+00
MO Center= 1.4D+00, -8.3D-01, 1.6D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.116831 14 O s 339 -2.568482 13 O s
273 -2.177191 10 N py 187 -1.910562 7 C pz
300 -1.878957 11 O s 242 1.778586 9 C s
185 -1.761985 7 C px 216 1.719202 8 C pz
180 -1.704560 7 C s 215 -1.591389 8 C py
Vector 372 Occ=0.000000D+00 E= 7.517014D+00
MO Center= -1.7D+00, 5.9D-01, -1.8D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -3.095518 14 O s 68 2.932309 3 O s
10 2.833316 1 O s 43 2.783040 2 N s
242 -2.794809 9 C s 155 1.782898 6 C s
70 1.582225 3 O py 126 -1.589090 5 C s
35 -1.567034 2 N s 12 -1.537281 1 O py
Vector 373 Occ=0.000000D+00 E= 7.549750D+00
MO Center= -7.0D-01, -4.6D-01, -7.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.119520 3 O s 41 4.038841 2 N py
10 -3.692934 1 O s 99 -3.570817 4 C py
300 3.021855 11 O s 339 -2.779810 13 O s
126 2.511075 5 C s 214 2.308841 8 C px
216 2.277954 8 C pz 186 2.215166 7 C py
Vector 374 Occ=0.000000D+00 E= 7.568763D+00
MO Center= -4.4D-04, -8.4D-01, 8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.055553 9 C s 300 4.144776 11 O s
339 -4.102737 13 O s 10 3.598084 1 O s
41 -3.581712 2 N py 216 3.452578 8 C pz
214 3.314441 8 C px 273 -3.220883 10 N py
99 3.019887 4 C py 68 -2.953892 3 O s
Vector 375 Occ=0.000000D+00 E= 7.674353D+00
MO Center= 1.8D+00, -5.4D-01, 1.9D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.918826 10 N s 339 2.782085 13 O s
130 -2.276480 5 C s 273 2.194126 10 N py
242 -1.961119 9 C s 216 -1.949248 8 C pz
188 1.911337 7 C s 213 -1.898692 8 C s
190 1.852104 7 C py 214 -1.821870 8 C px
Vector 376 Occ=0.000000D+00 E= 7.693604D+00
MO Center= 2.0D+00, 5.3D-01, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 -2.336501 14 O s 215 2.307223 8 C py
328 -2.264772 12 H py 321 -2.240196 12 H s
213 1.861979 8 C s 186 1.754379 7 C py
370 -1.575059 14 O py 185 1.559698 7 C px
187 1.487715 7 C pz 275 1.462256 10 N s
Vector 377 Occ=0.000000D+00 E= 8.749870D+00
MO Center= -4.7D-02, 6.3D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.839887 4 C s 238 3.799514 9 C s
122 3.310972 5 C s 43 -2.961140 2 N s
93 2.888230 4 C s 213 2.815296 8 C s
151 2.694549 6 C s 242 2.278264 9 C s
180 2.231610 7 C s 209 2.155649 8 C s
Vector 378 Occ=0.000000D+00 E= 8.820659D+00
MO Center= 2.0D-01, 8.1D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.447784 6 C s 238 -4.014901 9 C s
184 3.469990 7 C s 126 3.128271 5 C s
97 -3.053080 4 C s 213 -2.864406 8 C s
180 2.204413 7 C s 122 2.073362 5 C s
93 -1.679294 4 C s 163 -1.673109 6 C dxx
Vector 379 Occ=0.000000D+00 E= 8.874139D+00
MO Center= 3.7D-01, 4.3D-01, 3.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.747878 8 C s 209 3.959755 8 C s
180 3.587201 7 C s 184 3.085640 7 C s
275 -3.049693 10 N s 97 -2.980920 4 C s
122 -2.858472 5 C s 93 -2.518121 4 C s
43 2.134154 2 N s 221 -2.002220 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.035294D+00
MO Center= 1.9D-01, 7.2D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.134121 4 C s 184 6.064763 7 C s
213 -3.875696 8 C s 155 -3.548270 6 C s
93 3.314269 4 C s 180 3.172472 7 C s
43 -2.406794 2 N s 151 -2.342561 6 C s
242 -1.993826 9 C s 116 -1.966449 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.043931D+00
MO Center= 9.9D-02, 5.0D-01, 5.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.491942 8 C s 242 -5.352288 9 C s
126 3.998674 5 C s 122 3.220526 5 C s
155 -2.976584 6 C s 238 -2.879655 9 C s
209 2.735829 8 C s 188 2.593782 7 C s
151 -2.536521 6 C s 159 2.491429 6 C s
Vector 382 Occ=0.000000D+00 E= 9.177733D+00
MO Center= 9.0D-02, 1.1D+00, -7.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.694803 6 C s 126 -7.161940 5 C s
97 6.977321 4 C s 242 -6.381253 9 C s
184 -5.752861 7 C s 213 5.350938 8 C s
151 3.244362 6 C s 122 -2.631088 5 C s
238 -2.382232 9 C s 130 2.230630 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282497D+01
MO Center= -1.2D+00, 1.4D-01, -1.3D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.627812 2 N s 35 6.003796 2 N s
271 -3.564123 10 N s 267 -3.119155 10 N s
47 -2.875460 2 N dxx 52 -2.875313 2 N dzz
50 -2.846060 2 N dyy 56 -2.379455 2 N dyy
53 -2.365983 2 N dxx 58 -2.363434 2 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284762D+01
MO Center= 3.8D-01, -1.2D+00, 5.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.983041 10 N s 267 5.900258 10 N s
39 3.356151 2 N s 35 3.138132 2 N s
279 -2.868961 10 N dxx 282 -2.863407 10 N dyy
284 -2.868977 10 N dzz 285 -2.456076 10 N dxx
290 -2.453844 10 N dzz 288 -2.413863 10 N dyy
Vector 385 Occ=0.000000D+00 E= 1.791635D+01
MO Center= 1.4D+00, -1.5D+00, 1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.504484 10 N s 296 5.039108 11 O s
300 4.572629 11 O s 335 4.315668 13 O s
339 4.136968 13 O s 304 -4.043935 11 O s
364 -3.613904 14 O s 343 -3.492331 13 O s
368 -3.247099 14 O s 159 -3.160574 6 C s
Vector 386 Occ=0.000000D+00 E= 1.794276D+01
MO Center= -2.2D+00, 6.5D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.688498 2 N s 6 5.338415 1 O s
64 5.280021 3 O s 68 5.176109 3 O s
10 5.122853 1 O s 130 -5.017326 5 C s
14 -4.764408 1 O s 72 -4.616389 3 O s
188 4.156106 7 C s 159 4.054628 6 C s
Vector 387 Occ=0.000000D+00 E= 1.797075D+01
MO Center= 1.6D+00, -2.3D-01, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 6.306566 14 O s 368 6.165630 14 O s
275 4.573621 10 N s 339 3.801320 13 O s
335 3.768939 13 O s 343 -3.762634 13 O s
376 -2.803804 14 O dxx 381 -2.802749 14 O dzz
379 -2.783448 14 O dyy 385 -2.429531 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812205D+01
MO Center= -2.1D+00, 5.1D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.314793 1 O s 72 -7.276029 3 O s
68 6.037831 3 O s 10 -5.890059 1 O s
45 -5.846391 2 N py 64 5.181274 3 O s
6 -5.054066 1 O s 76 -2.343137 3 O dxx
79 -2.345604 3 O dyy 81 -2.342600 3 O dzz
Vector 389 Occ=0.000000D+00 E= 1.815669D+01
MO Center= 1.2D+00, -1.9D+00, 1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.986992 11 O s 343 -7.114317 13 O s
300 -6.619837 11 O s 339 5.670545 13 O s
296 -5.293478 11 O s 335 4.527598 13 O s
276 -3.913685 10 N px 278 -3.881750 10 N pz
277 -2.968709 10 N py 190 -2.429176 7 C py
Vector 390 Occ=0.000000D+00 E= 3.501230D+01
MO Center= 2.4D-01, 1.2D+00, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.738917 6 C s 151 4.435608 6 C s
147 -3.059335 6 C s 97 2.925492 4 C s
242 2.868931 9 C s 238 2.820182 9 C s
122 2.776268 5 C s 213 2.740521 8 C s
43 -2.448759 2 N s 234 -2.002092 9 C s
Vector 391 Occ=0.000000D+00 E= 3.592417D+01
MO Center= -1.9D-02, 1.1D+00, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.171284 5 C s 155 -5.219937 6 C s
122 4.330198 5 C s 213 4.195141 8 C s
118 -3.211279 5 C s 159 3.115970 6 C s
188 3.106634 7 C s 130 -2.990167 5 C s
242 -2.891964 9 C s 275 -2.499335 10 N s
Vector 392 Occ=0.000000D+00 E= 3.605683D+01
MO Center= 4.0D-01, 9.4D-01, 3.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.824832 4 C s 184 5.425072 7 C s
126 -4.881514 5 C s 180 3.923973 7 C s
176 -3.079741 7 C s 122 -2.838351 5 C s
213 2.608358 8 C s 118 2.434149 5 C s
209 2.275841 8 C s 198 -2.150301 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.622994D+01
MO Center= 3.9D-01, 3.9D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.656642 7 C s 213 -6.636727 8 C s
97 -5.211988 4 C s 238 -4.009858 9 C s
180 3.208286 7 C s 151 3.177114 6 C s
242 2.846452 9 C s 176 -2.824285 7 C s
126 2.378574 5 C s 201 -2.312175 7 C dyy
Vector 394 Occ=0.000000D+00 E= 3.633358D+01
MO Center= -1.7D-01, 1.2D-01, -1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.642288 4 C s 213 -6.946107 8 C s
93 4.094957 4 C s 209 -3.773045 8 C s
43 -3.619133 2 N s 89 -3.390141 4 C s
205 3.142925 8 C s 230 2.699890 8 C dyy
111 -2.545517 4 C dxx 116 -2.557329 4 C dzz
Vector 395 Occ=0.000000D+00 E= 3.660774D+01
MO Center= 5.7D-02, 4.3D-01, 2.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.202146 9 C s 184 4.915685 7 C s
242 4.806520 9 C s 155 -4.289271 6 C s
213 -3.971317 8 C s 97 -3.820645 4 C s
151 -3.782521 6 C s 126 3.686168 5 C s
234 -3.145012 9 C s 147 2.292394 6 C s
Vector 396 Occ=0.000000D+00 E= 5.102444D+01
MO Center= -7.5D-01, -2.6D-01, -7.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.665090 2 N s 271 -5.124376 10 N s
35 4.283566 2 N s 31 -3.546074 2 N s
267 -3.319508 10 N s 263 2.764691 10 N s
53 -2.205093 2 N dxx 58 -2.203005 2 N dzz
30 2.088472 2 N s 47 -2.086820 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.125508D+01
MO Center= -7.3D-02, -8.4D-01, 2.8D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.970284 10 N s 39 5.197010 2 N s
267 4.223469 10 N s 263 -3.563165 10 N s
35 3.352851 2 N s 31 -2.776040 2 N s
285 -2.288141 10 N dxx 290 -2.290065 10 N dzz
288 -2.227527 10 N dyy 262 2.092197 10 N s
Vector 398 Occ=0.000000D+00 E= 6.769345D+01
MO Center= 1.5D+00, -1.2D+00, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.773669 10 N s 300 4.524943 11 O s
304 -4.279697 11 O s 339 3.792383 13 O s
368 -3.699399 14 O s 296 3.407521 11 O s
343 -3.368269 13 O s 159 -3.099518 6 C s
292 -2.827487 11 O s 364 -2.786169 14 O s
Vector 399 Occ=0.000000D+00 E= 6.779255D+01
MO Center= -2.2D+00, 6.0D-01, -2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.759820 2 N s 130 -5.843536 5 C s
68 5.306897 3 O s 10 5.131244 1 O s
14 -5.124835 1 O s 72 -5.126389 3 O s
188 4.869538 7 C s 159 4.805487 6 C s
133 -4.643118 5 C pz 131 -4.501384 5 C px
Vector 400 Occ=0.000000D+00 E= 6.793496D+01
MO Center= 1.4D+00, -6.4D-01, 1.5D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.817745 14 O s 275 5.577415 10 N s
343 -5.352728 13 O s 339 4.798149 13 O s
364 3.968342 14 O s 360 -3.385988 14 O s
335 3.146603 13 O s 331 -2.685090 13 O s
219 2.275950 8 C py 277 -2.091357 10 N py
Vector 401 Occ=0.000000D+00 E= 6.841681D+01
MO Center= -2.1D+00, 5.0D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.328774 1 O s 72 -8.218975 3 O s
45 -6.737525 2 N py 68 6.237038 3 O s
10 -6.134470 1 O s 64 3.568124 3 O s
6 -3.511932 1 O s 60 -3.096750 3 O s
2 3.049162 1 O s 82 -1.975601 3 O dxx
Vector 402 Occ=0.000000D+00 E= 6.867900D+01
MO Center= 1.4D+00, -1.7D+00, 1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.218029 11 O s 343 -7.570188 13 O s
300 -7.146206 11 O s 339 5.465350 13 O s
276 -4.480396 10 N px 278 -4.460670 10 N pz
296 -3.762109 11 O s 292 3.329543 11 O s
277 -3.224254 10 N py 190 -2.797794 7 C py
center of mass
--------------
x = 0.00055923 y = -0.04886659 z = 0.00527038
moments of inertia (a.u.)
------------------
3056.274129388741 438.916825418603 -1469.490084059995
438.916825418603 2962.867528825373 604.236397822018
-1469.490084059995 604.236397822018 2778.185119964919
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.307477 -0.476219 -0.476219 0.644962
1 0 1 0 -1.285231 1.134962 1.134962 -3.555155
1 0 0 1 -0.204679 -0.616038 -0.616038 1.027396
2 2 0 0 -69.500035 -375.364579 -375.364579 681.229122
2 1 1 0 -1.000104 110.247238 110.247238 -221.494581
2 1 0 1 -14.628743 -380.115321 -380.115321 745.601899
2 0 2 0 -80.233304 -407.918535 -407.918535 735.603766
2 0 1 1 1.286711 153.626995 153.626995 -305.967280
2 0 0 2 -71.340011 -446.741223 -446.741223 822.142435
Line search:
step= 0.94 grad=-1.1D-02 hess= 4.2D-03 energy= -716.122378 mode=downhill
new step= 1.31 predicted energy= -716.122933
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.13808110 1.75079603 -2.44126805
2 N 7.0000 -1.79294300 0.66160189 -1.97032409
3 O 8.0000 -2.23159033 -0.43357117 -2.33216461
4 C 6.0000 -0.80238779 0.65001589 -0.91597132
5 C 6.0000 -0.24557463 1.87685140 -0.43997881
6 C 6.0000 0.70517853 1.96911563 0.56260301
7 C 6.0000 1.09573897 0.71962081 1.09609323
8 C 6.0000 0.55457945 -0.53695209 0.64197337
9 C 6.0000 -0.41912135 -0.55945298 -0.39179536
10 N 7.0000 0.97038037 -1.76055856 1.20049432
11 O 8.0000 1.84170170 -1.71399420 2.12390464
12 H 1.0000 2.12405381 -0.20788908 2.27680878
13 O 8.0000 0.52018855 -2.85007787 0.82607104
14 O 8.0000 2.02180281 0.72903890 2.07790069
15 H 1.0000 -0.66577586 2.73465854 -0.96713392
16 H 1.0000 -0.82265162 -1.49751691 -0.73099800
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 764.4576627096
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6053547524 -3.9508852401 1.0260513621
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.69165E-07
Largest S eigenvalue : 8.80279E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.69D-07 1.32D-06 2.00D-06 5.89D-06 8.80D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 6057.2
Time prior to 1st pass: 6057.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1203407459 -1.48D+03 4.48D-04 1.12D-02 6090.2
d= 0,ls=0.0,diis 2 -716.1217658142 -1.43D-03 1.32D-04 1.35D-03 6124.2
d= 0,ls=0.0,diis 3 -716.1214883550 2.77D-04 8.93D-05 4.03D-03 6157.1
d= 0,ls=0.0,diis 4 -716.1219030408 -4.15D-04 1.73D-05 6.77D-05 6190.5
d= 0,ls=0.0,diis 5 -716.1219066011 -3.56D-06 8.26D-06 3.27D-05 6223.1
d= 0,ls=0.0,diis 6 -716.1219097882 -3.19D-06 3.24D-06 1.88D-06 6256.9
d= 0,ls=0.0,diis 7 -716.1219098617 -7.35D-08 1.77D-06 9.76D-07 6290.4
Total DFT energy = -716.121909861747
One electron energy = -2508.372608745373
Coulomb energy = 1118.340859408834
Exchange-Corr. energy = -90.547823234778
Nuclear repulsion energy = 764.457662709570
Numeric. integr. density = 93.999965573776
Total iterative time = 233.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905337D+01
MO Center= 1.8D+00, -1.7D+00, 2.1D+00, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.544905 11 O s 292 0.456664 11 O s
330 -0.092559 13 O s 331 -0.077499 13 O s
304 -0.059117 11 O s 300 0.047119 11 O s
275 0.029317 10 N s 343 0.025597 13 O s
Vector 2 Occ=2.000000D+00 E=-1.905333D+01
MO Center= 5.6D-01, -2.8D+00, 8.6D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.544895 13 O s 331 0.456725 13 O s
291 0.092534 11 O s 292 0.077630 11 O s
343 -0.052701 13 O s 275 0.044180 10 N s
339 0.043887 13 O s 159 -0.025528 6 C s
Vector 3 Occ=2.000000D+00 E=-1.904824D+01
MO Center= -2.1D+00, 1.8D+00, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552697 1 O s 2 0.463253 1 O s
14 -0.056380 1 O s 10 0.044646 1 O s
43 0.040631 2 N s 45 0.028975 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904524D+01
MO Center= -2.2D+00, -4.3D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552695 3 O s 60 0.463244 3 O s
72 -0.055874 3 O s 68 0.045108 3 O s
43 0.041027 2 N s 45 -0.028419 2 N py
Vector 5 Occ=2.000000D+00 E=-1.902935D+01
MO Center= 2.0D+00, 7.3D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552699 14 O s 360 0.463188 14 O s
368 0.040511 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444499D+01
MO Center= 9.7D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559277 10 N s 263 0.457660 10 N s
271 0.050635 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443848D+01
MO Center= -1.8D+00, 6.6D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559271 2 N s 31 0.457677 2 N s
39 0.051021 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013524D+01
MO Center= 1.1D+00, 7.2D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565251 7 C s 176 0.452808 7 C s
184 0.056724 7 C s 180 0.033402 7 C s
Vector 9 Occ=2.000000D+00 E=-1.012176D+01
MO Center= 5.5D-01, -5.4D-01, 6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565180 8 C s 205 0.452527 8 C s
213 0.071114 8 C s 209 0.030711 8 C s
Vector 10 Occ=2.000000D+00 E=-1.010728D+01
MO Center= -8.0D-01, 6.5D-01, -9.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565125 4 C s 89 0.452506 4 C s
97 0.076203 4 C s 43 -0.036352 2 N s
93 0.030716 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008885D+01
MO Center= -4.2D-01, -5.6D-01, -3.9D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565081 9 C s 234 0.452548 9 C s
238 0.045529 9 C s 155 0.026255 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005693D+01
MO Center= -2.5D-01, 1.9D+00, -4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565180 5 C s 118 0.452853 5 C s
126 0.050728 5 C s 122 0.036842 5 C s
Vector 13 Occ=2.000000D+00 E=-9.995146D+00
MO Center= 7.1D-01, 2.0D+00, 5.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565159 6 C s 147 0.453162 6 C s
151 0.041848 6 C s 155 0.035713 6 C s
242 0.025137 9 C s
Vector 14 Occ=2.000000D+00 E=-1.112617D+00
MO Center= 1.0D+00, -2.0D+00, 1.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386230 10 N s 335 0.272416 13 O s
296 0.254615 11 O s 271 0.168393 10 N s
339 0.166220 13 O s 300 0.143158 11 O s
263 -0.137891 10 N s 275 0.096713 10 N s
331 -0.093789 13 O s 262 -0.091203 10 N s
Vector 15 Occ=2.000000D+00 E=-1.111659D+00
MO Center= -2.0D+00, 6.3D-01, -2.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390541 2 N s 64 0.265582 3 O s
6 0.263662 1 O s 68 0.156794 3 O s
10 0.154806 1 O s 39 0.155068 2 N s
31 -0.139269 2 N s 43 0.101349 2 N s
30 -0.092252 2 N s 60 -0.091254 3 O s
Vector 16 Occ=2.000000D+00 E=-9.577741D-01
MO Center= 1.6D+00, -2.9D-01, 1.7D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.408306 14 O s 368 0.274252 14 O s
335 -0.209806 13 O s 296 0.183065 11 O s
339 -0.163412 13 O s 300 0.142724 11 O s
360 -0.138583 14 O s 180 0.129960 7 C s
359 -0.089807 14 O s 320 0.077513 12 H s
Vector 17 Occ=2.000000D+00 E=-9.403887D-01
MO Center= -2.0D+00, 6.7D-01, -2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.358892 1 O s 64 -0.353573 3 O s
10 0.267039 1 O s 68 -0.264151 3 O s
37 0.208334 2 N py 33 0.146026 2 N py
2 -0.122787 1 O s 60 0.121138 3 O s
1 -0.079530 1 O s 59 0.078471 3 O s
Vector 18 Occ=2.000000D+00 E=-9.269066D-01
MO Center= 1.4D+00, -1.2D+00, 1.6D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.324286 11 O s 364 -0.290276 14 O s
335 -0.277245 13 O s 300 0.240834 11 O s
339 -0.211875 13 O s 368 -0.192390 14 O s
292 -0.110372 11 O s 268 0.104309 10 N px
270 0.103092 10 N pz 360 0.098360 14 O s
Vector 19 Occ=2.000000D+00 E=-7.673012D-01
MO Center= 9.3D-03, -1.2D-01, 2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.264340 8 C s 93 0.231408 4 C s
238 0.231601 9 C s 122 0.131144 5 C s
180 0.117030 7 C s 213 0.102755 8 C s
205 -0.099121 8 C s 335 -0.098384 13 O s
269 0.096290 10 N py 242 0.094862 9 C s
Vector 20 Occ=2.000000D+00 E=-7.146418D-01
MO Center= -1.7D-01, -2.2D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.258748 4 C s 209 -0.217150 8 C s
267 -0.161493 10 N s 275 0.143031 10 N s
296 0.139014 11 O s 43 -0.133693 2 N s
269 -0.133196 10 N py 335 0.126477 13 O s
122 0.123582 5 C s 300 0.117806 11 O s
Vector 21 Occ=2.000000D+00 E=-6.438075D-01
MO Center= 8.0D-02, 8.0D-01, 8.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.254862 6 C s 180 0.220343 7 C s
122 0.197134 5 C s 35 -0.148006 2 N s
64 0.116211 3 O s 267 -0.107298 10 N s
68 0.103001 3 O s 155 0.095716 6 C s
6 0.093966 1 O s 147 -0.092891 6 C s
Vector 22 Occ=2.000000D+00 E=-6.005839D-01
MO Center= -2.1D-01, -1.2D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.335440 9 C s 267 -0.178604 10 N s
35 -0.150320 2 N s 122 -0.144447 5 C s
242 0.137703 9 C s 296 0.131506 11 O s
6 0.122901 1 O s 234 -0.122277 9 C s
300 0.121745 11 O s 10 0.108985 1 O s
Vector 23 Occ=2.000000D+00 E=-5.535558D-01
MO Center= 1.3D-01, 7.8D-01, 6.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.285310 7 C s 122 0.268616 5 C s
35 -0.180400 2 N s 126 0.135360 5 C s
64 0.130526 3 O s 68 0.127680 3 O s
364 0.111051 14 O s 211 -0.106256 8 C py
267 0.104921 10 N s 184 -0.103390 7 C s
Vector 24 Occ=2.000000D+00 E=-5.022029D-01
MO Center= 9.8D-01, -8.2D-01, 1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.225272 10 N s 335 -0.194617 13 O s
300 -0.186503 11 O s 339 -0.185513 13 O s
209 -0.165834 8 C s 296 -0.158874 11 O s
130 -0.151164 5 C s 271 0.132027 10 N s
188 0.120850 7 C s 213 -0.117377 8 C s
Vector 25 Occ=2.000000D+00 E=-4.694845D-01
MO Center= -6.1D-01, 3.8D-01, -6.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.203534 2 N s 68 -0.199482 3 O s
151 0.198963 6 C s 64 -0.187772 3 O s
10 -0.173870 1 O s 6 -0.163183 1 O s
93 -0.156874 4 C s 66 0.120363 3 O py
8 -0.118337 1 O py 182 0.118522 7 C py
Vector 26 Occ=2.000000D+00 E=-4.492517D-01
MO Center= -1.9D-01, -1.9D-01, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.149733 11 O s 10 0.147247 1 O s
151 0.143347 6 C s 296 0.138127 11 O s
6 0.132985 1 O s 8 0.116709 1 O py
68 0.112192 3 O s 66 -0.109379 3 O py
38 0.108623 2 N pz 211 -0.106659 8 C py
Vector 27 Occ=2.000000D+00 E=-4.261430D-01
MO Center= 7.9D-01, -1.6D+00, 9.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.231721 10 N px 270 -0.217964 10 N pz
264 0.151624 10 N px 272 0.148131 10 N px
266 -0.142631 10 N pz 274 -0.139314 10 N pz
336 0.123818 13 O px 297 0.118839 11 O px
338 -0.116217 13 O pz 299 -0.111505 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.213816D-01
MO Center= -2.0D-01, 6.4D-01, -2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.173934 1 O s 6 0.154115 1 O s
37 -0.137625 2 N py 151 0.131761 6 C s
95 -0.122150 4 C py 68 -0.119986 3 O s
366 -0.119988 14 O py 45 0.112361 2 N py
64 -0.104058 3 O s 367 0.104200 14 O pz
Vector 29 Occ=2.000000D+00 E=-4.203942D-01
MO Center= -1.7D+00, 4.5D-01, -1.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.234807 2 N px 38 -0.220648 2 N pz
32 0.153768 2 N px 40 0.149558 2 N px
34 -0.144484 2 N pz 42 -0.140566 2 N pz
65 0.126180 3 O px 7 0.125472 1 O px
9 -0.118446 1 O pz 67 -0.118265 3 O pz
Vector 30 Occ=2.000000D+00 E=-4.151870D-01
MO Center= 3.6D-01, -1.6D+00, 5.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.265325 13 O s 335 0.214100 13 O s
337 -0.196186 13 O py 269 0.186382 10 N py
130 0.156362 5 C s 333 -0.138030 13 O py
341 -0.125895 13 O py 159 -0.121713 6 C s
265 0.122148 10 N py 188 -0.120368 7 C s
Vector 31 Occ=2.000000D+00 E=-3.999890D-01
MO Center= -2.7D-01, -2.9D-01, -2.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.169027 3 O s 37 0.158641 2 N py
300 -0.157773 11 O s 66 -0.148168 3 O py
296 -0.139212 11 O s 64 0.132305 3 O s
10 -0.129023 1 O s 93 -0.115070 4 C s
270 0.110393 10 N pz 299 -0.106981 11 O pz
Vector 32 Occ=2.000000D+00 E=-3.905569D-01
MO Center= -6.4D-01, 5.2D-01, -7.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.162462 4 C s 37 0.142744 2 N py
8 -0.127658 1 O py 68 0.127368 3 O s
10 -0.123901 1 O s 240 0.123641 9 C py
389 -0.122638 15 H s 124 -0.112157 5 C py
122 -0.109954 5 C s 209 -0.109329 8 C s
Vector 33 Occ=2.000000D+00 E=-3.624102D-01
MO Center= 3.6D-01, -5.3D-02, 3.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.150028 14 O s 364 0.133269 14 O s
241 0.122644 9 C pz 239 0.120732 9 C px
366 0.116102 14 O py 182 0.115056 7 C py
399 -0.112872 16 H s 130 -0.108461 5 C s
209 0.101419 8 C s 337 -0.097360 13 O py
Vector 34 Occ=2.000000D+00 E=-3.017696D-01
MO Center= -6.0D-02, 6.3D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.188076 4 C py 240 -0.174848 9 C py
124 -0.149670 5 C py 91 0.130296 4 C py
236 -0.123772 9 C py 399 0.117589 16 H s
99 0.113375 4 C py 180 0.112454 7 C s
120 -0.107903 5 C py 398 0.104274 16 H s
Vector 35 Occ=2.000000D+00 E=-2.900867D-01
MO Center= 1.2D+00, 4.5D-01, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.200307 14 O px 367 -0.188556 14 O pz
369 0.173930 14 O px 371 -0.163713 14 O pz
181 0.152970 7 C px 183 -0.144440 7 C pz
361 0.136335 14 O px 363 -0.128335 14 O pz
177 0.099104 7 C px 179 -0.093583 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.723536D-01
MO Center= 1.2D+00, 4.9D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.191280 14 O py 368 0.183519 14 O s
365 0.157513 14 O px 130 -0.156210 5 C s
367 0.148521 14 O pz 370 0.143407 14 O py
188 0.136034 7 C s 362 0.133880 14 O py
369 0.129227 14 O px 364 0.124607 14 O s
Vector 37 Occ=2.000000D+00 E=-2.559041D-01
MO Center= 2.6D-01, 9.3D-01, 1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 0.164550 15 H s 124 0.162722 5 C py
298 0.162816 11 O py 302 0.151906 11 O py
182 0.131621 7 C py 388 0.125067 15 H s
125 -0.117646 5 C pz 120 0.114442 5 C py
294 0.112900 11 O py 154 0.112127 6 C pz
Vector 38 Occ=2.000000D+00 E=-2.350806D-01
MO Center= 3.3D-01, 1.3D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.150369 14 O px 367 -0.141804 14 O pz
94 -0.135507 4 C px 239 -0.135488 9 C px
369 0.134035 14 O px 96 0.127371 4 C pz
241 0.127235 9 C pz 371 -0.126444 14 O pz
361 0.102652 14 O px 297 0.101764 11 O px
Vector 39 Occ=2.000000D+00 E=-2.126270D-01
MO Center= 3.9D-01, -1.4D+00, 5.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.183854 13 O py 338 -0.176056 13 O pz
342 -0.165906 13 O pz 341 0.159929 13 O py
298 0.156995 11 O py 302 0.145485 11 O py
336 -0.145454 13 O px 340 -0.138416 13 O px
275 -0.136760 10 N s 333 0.128849 13 O py
Vector 40 Occ=2.000000D+00 E=-2.109300D-01
MO Center= 1.1D+00, -1.9D+00, 1.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.221534 11 O px 336 -0.216718 13 O px
299 -0.208978 11 O pz 301 0.206027 11 O px
338 0.200934 13 O pz 340 -0.195936 13 O px
303 -0.194158 11 O pz 342 0.181592 13 O pz
293 0.152291 11 O px 332 -0.148829 13 O px
Vector 41 Occ=2.000000D+00 E=-2.065957D-01
MO Center= -2.1D+00, 6.3D-01, -2.3D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232148 3 O px 7 0.224802 1 O px
67 0.218316 3 O pz 9 -0.211347 1 O pz
69 -0.211050 3 O px 11 0.203588 1 O px
71 0.198449 3 O pz 13 -0.191380 1 O pz
61 -0.159514 3 O px 3 0.154435 1 O px
Vector 42 Occ=2.000000D+00 E=-2.033998D-01
MO Center= -1.5D+00, 3.9D-02, -1.6D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.187408 3 O pz 43 -0.184786 2 N s
9 0.179980 1 O pz 7 0.172494 1 O px
65 0.173230 3 O px 71 0.171894 3 O pz
13 0.161535 1 O pz 69 0.157578 3 O px
11 0.156404 1 O px 63 0.132303 3 O pz
Vector 43 Occ=2.000000D+00 E=-1.886976D-01
MO Center= 5.8D-01, -1.0D+00, 7.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.293637 11 O py 302 0.278576 11 O py
294 0.203243 11 O py 130 0.179996 5 C s
338 0.168205 13 O pz 336 0.154296 13 O px
342 0.152442 13 O pz 366 0.150724 14 O py
188 -0.146626 7 C s 45 0.144489 2 N py
Vector 44 Occ=2.000000D+00 E=-1.832846D-01
MO Center= -1.3D+00, 2.5D-01, -1.4D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.263467 5 C s 159 -0.245678 6 C s
188 -0.244848 7 C s 133 0.216901 5 C pz
131 0.213652 5 C px 101 0.198614 4 C s
8 -0.183939 1 O py 66 -0.179412 3 O py
67 0.174744 3 O pz 71 0.168121 3 O pz
Vector 45 Occ=2.000000D+00 E=-1.485342D-01
MO Center= 1.6D-01, 1.9D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.178536 8 C px 212 -0.167998 8 C pz
214 0.158612 8 C px 216 -0.149385 8 C pz
123 -0.142766 5 C px 125 0.134345 5 C pz
206 0.116573 8 C px 127 -0.113745 5 C px
94 -0.110399 4 C px 208 -0.109706 8 C pz
Vector 46 Occ=2.000000D+00 E=-1.127189D-01
MO Center= 3.8D-01, 8.7D-01, 3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.142890 6 C px 365 -0.139079 14 O px
154 -0.134369 6 C pz 369 -0.134503 14 O px
367 0.131155 14 O pz 371 0.126775 14 O pz
239 -0.119881 9 C px 156 0.113178 6 C px
241 0.112596 9 C pz 181 0.110083 7 C px
Vector 47 Occ=2.000000D+00 E=-4.827767D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.356841 6 C s 153 0.264474 6 C py
151 0.236441 6 C s 157 0.227743 6 C py
149 0.186961 6 C py 159 0.117569 6 C s
152 0.115565 6 C px 122 -0.106449 5 C s
154 0.097829 6 C pz 390 -0.098174 15 H s
Vector 48 Occ=0.000000D+00 E= 5.802361D-03
MO Center= 1.5D-01, -1.0D+00, 2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.227070 10 N px 274 -0.213285 10 N pz
268 0.201495 10 N px 270 -0.189397 10 N pz
340 -0.153246 13 O px 301 -0.150613 11 O px
342 0.143988 13 O pz 303 0.141627 11 O pz
336 -0.138483 13 O px 243 -0.135759 9 C px
Vector 49 Occ=0.000000D+00 E= 2.682399D-02
MO Center= -7.4D-01, 4.6D-01, -8.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.230999 2 N px 42 -0.217279 2 N pz
36 0.199002 2 N px 38 -0.187250 2 N pz
185 0.154112 7 C px 69 -0.152994 3 O px
11 -0.145998 1 O px 187 -0.144883 7 C pz
71 0.143955 3 O pz 13 0.137329 1 O pz
Vector 50 Occ=0.000000D+00 E= 1.048641D-01
MO Center= -4.7D-01, -1.1D+00, -3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.619308 16 H s 248 3.510701 9 C py
275 -3.015795 10 N s 43 -2.691087 2 N s
219 -2.637780 8 C py 391 1.986380 15 H s
247 1.687747 9 C px 130 -1.673314 5 C s
104 -1.650593 4 C pz 102 -1.609470 4 C px
Vector 51 Occ=0.000000D+00 E= 1.182206D-01
MO Center= 1.9D-01, 2.0D+00, 1.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.357575 15 H s 133 5.397250 5 C pz
131 4.786487 5 C px 159 -4.341813 6 C s
188 -3.466765 7 C s 132 -3.290619 5 C py
190 -3.167928 7 C py 101 3.101986 4 C s
130 3.092201 5 C s 323 -2.593357 12 H s
Vector 52 Occ=0.000000D+00 E= 1.249443D-01
MO Center= 6.7D-01, -4.7D-01, 7.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.077886 16 H s 391 -3.744929 15 H s
248 3.566362 9 C py 188 3.144146 7 C s
133 -3.116751 5 C pz 130 -3.034169 5 C s
159 2.935626 6 C s 131 -2.797593 5 C px
323 -2.581572 12 H s 190 2.561212 7 C py
Vector 53 Occ=0.000000D+00 E= 1.260860D-01
MO Center= 3.5D-01, 3.0D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.572971 8 C px 220 -0.541539 8 C pz
247 -0.470600 9 C px 249 0.444488 9 C pz
160 -0.320139 6 C px 131 0.316218 5 C px
162 0.304034 6 C pz 133 -0.300848 5 C pz
214 0.285338 8 C px 216 -0.269891 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.374431D-01
MO Center= -1.9D-01, 6.2D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.842594 4 C px 104 -0.778437 4 C pz
247 -0.502991 9 C px 249 0.462830 9 C pz
131 -0.430842 5 C px 133 0.390556 5 C pz
44 -0.314770 2 N px 98 0.303408 4 C px
46 0.293148 2 N pz 100 -0.283556 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.534280D-01
MO Center= -3.3D-01, 1.6D-02, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.855950 2 N s 275 6.333953 10 N s
130 -5.421043 5 C s 101 -4.235396 4 C s
104 3.668743 4 C pz 102 3.420706 4 C px
401 3.270240 16 H s 246 -3.014520 9 C s
219 2.769484 8 C py 217 -2.462556 8 C s
Vector 56 Occ=0.000000D+00 E= 1.566035D-01
MO Center= -5.5D-02, -4.1D-01, -2.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.682099 10 N s 219 5.008702 8 C py
104 -4.555636 4 C pz 159 -4.474012 6 C s
220 -4.054274 8 C pz 102 -3.992321 4 C px
130 3.976712 5 C s 43 -3.702963 2 N s
188 -3.664096 7 C s 218 -3.360928 8 C px
Vector 57 Occ=0.000000D+00 E= 1.689359D-01
MO Center= -1.7D-01, 4.0D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.425062 9 C px 249 -0.378053 9 C pz
189 0.277156 7 C px 191 -0.247203 7 C pz
243 -0.200070 9 C px 245 0.189622 9 C pz
131 0.177201 5 C px 104 -0.168038 4 C pz
102 0.159513 4 C px 133 -0.131764 5 C pz
Vector 58 Occ=0.000000D+00 E= 1.749981D-01
MO Center= 1.2D+00, 9.0D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.942413 5 C s 159 -4.560747 6 C s
191 3.535956 7 C pz 101 3.199867 4 C s
219 3.144437 8 C py 103 3.105611 4 C py
189 3.061635 7 C px 190 -3.063660 7 C py
14 3.025244 1 O s 188 -2.933082 7 C s
Vector 59 Occ=0.000000D+00 E= 1.981807D-01
MO Center= 1.5D-01, 5.4D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.103755 8 C px 220 -1.035799 8 C pz
102 -0.721666 4 C px 104 0.663379 4 C pz
276 -0.477439 10 N px 189 0.462817 7 C px
191 -0.448603 7 C pz 278 0.449389 10 N pz
131 -0.414520 5 C px 133 0.386022 5 C pz
Vector 60 Occ=0.000000D+00 E= 2.006874D-01
MO Center= 2.2D-01, 7.5D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.074280 9 C px 249 -1.032053 9 C pz
162 0.537858 6 C pz 160 -0.490345 6 C px
102 -0.432171 4 C px 104 0.427965 4 C pz
191 0.403751 7 C pz 189 -0.390351 7 C px
243 -0.171896 9 C px 127 0.165397 5 C px
Vector 61 Occ=0.000000D+00 E= 2.015663D-01
MO Center= -7.6D-02, 6.8D-01, -1.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.622274 5 C s 43 6.329403 2 N s
101 5.734455 4 C s 159 -5.481449 6 C s
190 -4.846385 7 C py 275 4.630204 10 N s
343 -4.585106 13 O s 162 4.043420 6 C pz
160 3.817147 6 C px 72 -3.736551 3 O s
Vector 62 Occ=0.000000D+00 E= 2.062008D-01
MO Center= 1.9D-01, 1.3D+00, 8.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.392087 5 C s 43 -8.776932 2 N s
159 -7.483381 6 C s 101 6.905150 4 C s
275 6.896345 10 N s 188 -6.618988 7 C s
162 5.717862 6 C pz 190 -5.701262 7 C py
160 5.297795 6 C px 103 4.903683 4 C py
Vector 63 Occ=0.000000D+00 E= 2.124239D-01
MO Center= -3.2D-01, -9.2D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.950967 2 N s 275 -6.715886 10 N s
104 6.447137 4 C pz 159 6.132510 6 C s
102 5.617853 4 C px 220 5.420874 8 C pz
133 -5.097011 5 C pz 103 -4.946516 4 C py
218 4.867162 8 C px 131 -4.713257 5 C px
Vector 64 Occ=0.000000D+00 E= 2.213424D-01
MO Center= -1.1D+00, -1.1D+00, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 9.029157 9 C py 401 7.741461 16 H s
275 -6.683913 10 N s 219 -5.681189 8 C py
130 -4.878893 5 C s 101 -3.450672 4 C s
103 -3.393346 4 C py 159 3.243813 6 C s
43 -3.212484 2 N s 220 3.142230 8 C pz
Vector 65 Occ=0.000000D+00 E= 2.336994D-01
MO Center= -3.3D-01, 1.8D+00, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 12.554617 5 C pz 188 -12.530486 7 C s
130 11.853426 5 C s 159 -11.857850 6 C s
131 11.617931 5 C px 101 9.712462 4 C s
190 -9.322009 7 C py 391 7.947678 15 H s
162 7.286747 6 C pz 160 6.661737 6 C px
Vector 66 Occ=0.000000D+00 E= 2.409387D-01
MO Center= 2.6D-02, 8.1D-01, -4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.461767 4 C px 218 -2.327745 8 C px
104 -2.291404 4 C pz 189 2.278553 7 C px
220 2.211481 8 C pz 191 -2.161604 7 C pz
131 -1.890991 5 C px 133 1.772903 5 C pz
44 -0.540906 2 N px 46 0.503478 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.433284D-01
MO Center= 1.5D-02, 1.1D+00, -9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.349238 10 N s 133 8.977030 5 C pz
391 8.142987 15 H s 131 7.855892 5 C px
159 -7.167591 6 C s 132 -6.603924 5 C py
248 -6.301178 9 C py 103 5.928122 4 C py
219 5.721065 8 C py 43 -4.986596 2 N s
Vector 68 Occ=0.000000D+00 E= 2.465288D-01
MO Center= 1.2D-01, 6.3D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.889579 9 C px 249 -2.730466 9 C pz
218 -2.368612 8 C px 220 2.227825 8 C pz
102 -2.113022 4 C px 104 2.013137 4 C pz
160 1.105096 6 C px 162 -1.025528 6 C pz
276 0.392204 10 N px 189 0.366650 7 C px
Vector 69 Occ=0.000000D+00 E= 2.517548D-01
MO Center= -2.5D-01, 4.1D-01, -3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.843715 10 N s 130 8.342008 5 C s
159 -8.062951 6 C s 101 5.691739 4 C s
343 -5.307763 13 O s 219 4.831512 8 C py
401 -4.823617 16 H s 14 4.799062 1 O s
45 -4.611716 2 N py 72 -4.316468 3 O s
Vector 70 Occ=0.000000D+00 E= 2.569416D-01
MO Center= 8.9D-01, -7.4D-02, 9.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.876875 5 C s 188 -7.575159 7 C s
304 -7.543083 11 O s 159 -6.433150 6 C s
162 5.798979 6 C pz 101 5.168940 4 C s
160 5.148092 6 C px 43 -5.091962 2 N s
278 4.545710 10 N pz 276 4.467768 10 N px
Vector 71 Occ=0.000000D+00 E= 2.643893D-01
MO Center= 4.6D-01, 9.8D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.836064 8 C px 189 -5.574699 7 C px
220 -5.499647 8 C pz 102 5.303900 4 C px
191 5.286181 7 C pz 104 -5.036307 4 C pz
247 -4.801707 9 C px 131 -4.636329 5 C px
249 4.589845 9 C pz 160 4.478037 6 C px
Vector 72 Occ=0.000000D+00 E= 2.672325D-01
MO Center= 5.7D-01, 3.2D-01, 5.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.682649 2 N s 104 7.278021 4 C pz
102 6.740558 4 C px 219 -4.912235 8 C py
247 -4.060440 9 C px 249 -4.047434 9 C pz
191 -3.873015 7 C pz 401 -3.876454 16 H s
275 -3.760582 10 N s 72 -3.707365 3 O s
Vector 73 Occ=0.000000D+00 E= 2.675740D-01
MO Center= 5.5D-02, 4.8D-02, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.958523 10 N s 43 16.337853 2 N s
219 10.306145 8 C py 130 -9.667058 5 C s
133 -6.787502 5 C pz 101 -6.591489 4 C s
131 -6.486454 5 C px 104 6.103916 4 C pz
188 5.870948 7 C s 161 5.753283 6 C py
Vector 74 Occ=0.000000D+00 E= 2.788773D-01
MO Center= -2.2D-01, -2.0D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.387306 4 C px 218 2.105921 8 C px
104 -1.998787 4 C pz 220 -1.643164 8 C pz
247 -1.599364 9 C px 249 1.216937 9 C pz
131 -1.124317 5 C px 44 -1.116260 2 N px
276 -1.032997 10 N px 46 1.022316 2 N pz
Vector 75 Occ=0.000000D+00 E= 2.793857D-01
MO Center= 2.5D-02, -1.6D-01, 1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 7.093609 8 C pz 249 -6.854786 9 C pz
218 6.616965 8 C px 304 6.380325 11 O s
247 -6.307702 9 C px 45 6.050723 2 N py
188 5.752140 7 C s 276 -5.364022 10 N px
278 -5.286461 10 N pz 343 -5.117766 13 O s
Vector 76 Occ=0.000000D+00 E= 2.840926D-01
MO Center= -2.7D-01, 2.8D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.523481 5 C s 103 10.991686 4 C py
45 -9.582973 2 N py 248 -8.365224 9 C py
14 7.683084 1 O s 275 -7.360582 10 N s
190 -6.694780 7 C py 188 -6.196111 7 C s
72 -5.768313 3 O s 101 5.481419 4 C s
Vector 77 Occ=0.000000D+00 E= 2.912101D-01
MO Center= 2.1D-01, -4.1D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.351699 2 N s 104 6.417219 4 C pz
102 6.001599 4 C px 133 -5.503641 5 C pz
131 -5.360557 5 C px 72 -5.126568 3 O s
304 4.949292 11 O s 45 -4.227676 2 N py
101 -3.961517 4 C s 220 3.919802 8 C pz
Vector 78 Occ=0.000000D+00 E= 3.006880D-01
MO Center= -4.8D-01, 4.7D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.355192 2 N s 219 -6.500937 8 C py
343 5.662232 13 O s 104 5.502985 4 C pz
190 5.287107 7 C py 102 4.890127 4 C px
14 -4.854866 1 O s 304 -4.340626 11 O s
277 3.766879 10 N py 275 -3.566203 10 N s
Vector 79 Occ=0.000000D+00 E= 3.072033D-01
MO Center= 1.6D-01, 1.2D+00, 4.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 3.387499 6 C px 133 3.283937 5 C pz
104 -2.594269 4 C pz 220 -1.976549 8 C pz
189 -1.858393 7 C px 247 -1.838921 9 C px
130 1.695754 5 C s 249 1.642879 9 C pz
159 -1.574296 6 C s 43 -1.566062 2 N s
Vector 80 Occ=0.000000D+00 E= 3.077271D-01
MO Center= 1.4D-01, 4.2D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.395320 5 C s 159 -19.496075 6 C s
43 -18.063670 2 N s 188 -16.901371 7 C s
162 15.071698 6 C pz 101 14.991308 4 C s
131 13.372957 5 C px 160 13.111208 6 C px
133 12.706597 5 C pz 275 12.614704 10 N s
Vector 81 Occ=0.000000D+00 E= 3.214066D-01
MO Center= -4.7D-01, 5.6D-01, -5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.594656 5 C s 188 -24.018742 7 C s
159 -21.299274 6 C s 101 16.596435 4 C s
162 16.422676 6 C pz 190 -14.878849 7 C py
131 14.766707 5 C px 133 14.815632 5 C pz
160 14.670752 6 C px 43 13.761981 2 N s
Vector 82 Occ=0.000000D+00 E= 3.226030D-01
MO Center= 8.3D-01, -3.0D-01, 9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 17.916624 10 N s 159 -14.518454 6 C s
219 9.884102 8 C py 188 -8.974704 7 C s
133 6.841604 5 C pz 130 6.713054 5 C s
131 6.604107 5 C px 220 -6.609060 8 C pz
103 6.427953 4 C py 101 6.324275 4 C s
Vector 83 Occ=0.000000D+00 E= 3.272201D-01
MO Center= -2.8D-02, -2.3D-01, -1.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.184226 4 C px 104 -1.075649 4 C pz
305 0.835164 11 O px 307 -0.795035 11 O pz
189 -0.753481 7 C px 191 0.672599 7 C pz
15 -0.646975 1 O px 17 0.600540 1 O pz
44 -0.591228 2 N px 160 0.566300 6 C px
Vector 84 Occ=0.000000D+00 E= 3.390728D-01
MO Center= -3.2D-01, -9.2D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.351367 4 C px 218 -3.320301 8 C px
220 3.163843 8 C pz 104 -3.123536 4 C pz
189 1.797131 7 C px 191 -1.692423 7 C pz
131 -1.609761 5 C px 133 1.421058 5 C pz
44 -1.210902 2 N px 46 1.110049 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.411520D-01
MO Center= -4.6D-02, 2.3D-01, -6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.810518 5 C s 101 16.076110 4 C s
188 -15.552743 7 C s 190 -15.460659 7 C py
162 13.840964 6 C pz 159 -13.574811 6 C s
160 12.552863 6 C px 43 -12.232382 2 N s
131 9.988698 5 C px 133 9.981249 5 C pz
Vector 86 Occ=0.000000D+00 E= 3.438904D-01
MO Center= 2.6D-01, 1.3D+00, 1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 55.608525 5 C s 188 -49.550419 7 C s
159 -43.573286 6 C s 101 36.884942 4 C s
162 35.158458 6 C pz 131 34.579870 5 C px
133 34.350246 5 C pz 160 30.997324 6 C px
190 -26.214408 7 C py 132 25.865941 5 C py
Vector 87 Occ=0.000000D+00 E= 3.557612D-01
MO Center= 5.5D-01, -5.0D-01, 6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.836738 10 N s 343 -6.781153 13 O s
43 -6.094622 2 N s 278 -4.339226 10 N pz
276 -4.288999 10 N px 304 4.090218 11 O s
188 3.241001 7 C s 249 -3.159212 9 C pz
72 3.092204 3 O s 247 -2.802680 9 C px
Vector 88 Occ=0.000000D+00 E= 3.682975D-01
MO Center= 4.4D-02, -3.4D-01, 6.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.820307 5 C s 249 -6.705106 9 C pz
247 -6.511253 9 C px 190 -5.524861 7 C py
304 5.293225 11 O s 101 5.012214 4 C s
278 -4.682644 10 N pz 276 -4.650831 10 N px
401 -4.525559 16 H s 343 -4.499651 13 O s
Vector 89 Occ=0.000000D+00 E= 3.701391D-01
MO Center= -4.7D-01, -4.4D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.617856 7 C px 191 -2.411605 7 C pz
160 -2.114204 6 C px 162 1.902854 6 C pz
131 1.406737 5 C px 133 -1.274390 5 C pz
73 1.056928 3 O px 249 1.053404 9 C pz
75 -0.965370 3 O pz 247 -0.944988 9 C px
Vector 90 Occ=0.000000D+00 E= 3.774225D-01
MO Center= 1.5D-01, -1.1D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.634045 5 C py 162 7.592747 6 C pz
160 6.780285 6 C px 191 -6.119072 7 C pz
189 -6.047099 7 C px 130 5.218789 5 C s
277 -4.867482 10 N py 343 -4.491644 13 O s
159 -4.432889 6 C s 188 -4.443826 7 C s
Vector 91 Occ=0.000000D+00 E= 3.801916D-01
MO Center= -2.3D-01, 5.1D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.170055 5 C s 101 14.979853 4 C s
159 -14.471022 6 C s 188 -14.201465 7 C s
132 11.977926 5 C py 131 11.135549 5 C px
133 10.723698 5 C pz 162 10.588647 6 C pz
190 -10.214378 7 C py 160 9.282308 6 C px
Vector 92 Occ=0.000000D+00 E= 3.879940D-01
MO Center= -7.2D-01, -1.7D-01, -7.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.913882 9 C py 401 5.932975 16 H s
133 5.296717 5 C pz 131 5.025674 5 C px
247 4.368235 9 C px 400 4.214842 16 H s
249 3.784754 9 C pz 102 -3.698986 4 C px
104 -3.708674 4 C pz 219 -3.560411 8 C py
Vector 93 Occ=0.000000D+00 E= 3.954264D-01
MO Center= 4.2D-02, 1.4D-01, 2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.307495 5 C s 159 -25.540058 6 C s
188 -24.021719 7 C s 133 22.085965 5 C pz
101 21.578943 4 C s 131 21.473910 5 C px
190 -18.920217 7 C py 162 16.757234 6 C pz
160 14.920815 6 C px 103 9.742592 4 C py
Vector 94 Occ=0.000000D+00 E= 3.977128D-01
MO Center= 4.7D-01, -1.8D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.775172 10 N px 278 -2.741728 10 N pz
44 1.916814 2 N px 46 -1.819886 2 N pz
305 -1.557185 11 O px 307 1.461483 11 O pz
15 -1.233633 1 O px 17 1.154306 1 O pz
344 -1.057119 13 O px 346 1.005885 13 O pz
Vector 95 Occ=0.000000D+00 E= 4.017555D-01
MO Center= 5.6D-02, 4.5D-01, 1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.504456 5 C s 188 -20.354417 7 C s
159 -19.675418 6 C s 101 15.902848 4 C s
103 15.754785 4 C py 133 15.603040 5 C pz
131 14.855192 5 C px 162 12.374236 6 C pz
45 -11.966173 2 N py 190 -12.002453 7 C py
Vector 96 Occ=0.000000D+00 E= 4.031166D-01
MO Center= 3.9D-01, 7.7D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 11.835342 5 C pz 130 11.640212 5 C s
131 10.847023 5 C px 188 -9.982616 7 C s
159 -9.562977 6 C s 101 8.573967 4 C s
190 -7.741189 7 C py 103 6.044735 4 C py
391 5.584887 15 H s 248 -5.326736 9 C py
Vector 97 Occ=0.000000D+00 E= 4.045209D-01
MO Center= 1.2D-02, -8.1D-01, 8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.543215 8 C px 220 -6.116666 8 C pz
276 -5.171924 10 N px 278 4.854192 10 N pz
44 3.573384 2 N px 189 -3.447231 7 C px
46 -3.334741 2 N pz 191 3.242618 7 C pz
102 -2.751532 4 C px 104 2.566739 4 C pz
Vector 98 Occ=0.000000D+00 E= 4.224816D-01
MO Center= 2.9D-01, -1.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.919023 5 C s 190 -11.170647 7 C py
219 9.871073 8 C py 159 -9.611150 6 C s
277 -8.309734 10 N py 101 8.020756 4 C s
103 7.292280 4 C py 162 7.243531 6 C pz
160 6.771031 6 C px 343 -5.485916 13 O s
Vector 99 Occ=0.000000D+00 E= 4.322526D-01
MO Center= 1.5D-01, 3.1D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.911499 4 C px 104 -5.528813 4 C pz
189 -5.220306 7 C px 218 5.077654 8 C px
191 4.903305 7 C pz 220 -4.727268 8 C pz
44 -4.347604 2 N px 247 -4.317062 9 C px
46 4.090764 2 N pz 249 4.005979 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.352949D-01
MO Center= 1.5D-01, -2.9D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.274814 10 N s 343 -4.731249 13 O s
322 -4.436300 12 H s 242 3.951958 9 C s
213 -3.739044 8 C s 43 3.620365 2 N s
278 -3.377693 10 N pz 103 3.180051 4 C py
276 -3.188725 10 N px 45 -3.127281 2 N py
Vector 101 Occ=0.000000D+00 E= 4.412441D-01
MO Center= 3.3D-01, 5.6D-02, 3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.075978 5 C s 190 -8.516196 7 C py
372 -7.957182 14 O s 132 6.888654 5 C py
249 -6.815363 9 C pz 220 6.551361 8 C pz
218 6.349300 8 C px 247 -6.349099 9 C px
278 -6.232781 10 N pz 276 -6.015116 10 N px
Vector 102 Occ=0.000000D+00 E= 4.429605D-01
MO Center= -2.2D-01, -5.5D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.574016 5 C s 159 -25.030153 6 C s
188 -23.349531 7 C s 133 21.093571 5 C pz
131 20.786238 5 C px 101 20.055950 4 C s
190 -19.239198 7 C py 162 18.204444 6 C pz
160 16.261288 6 C px 103 15.525397 4 C py
Vector 103 Occ=0.000000D+00 E= 4.554264D-01
MO Center= 3.0D-01, 8.7D-02, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.889574 5 C py 130 16.216393 5 C s
159 -15.347405 6 C s 188 -13.905783 7 C s
101 12.614367 4 C s 162 12.489079 6 C pz
160 10.946470 6 C px 322 -10.004830 12 H s
131 9.361055 5 C px 275 9.260860 10 N s
Vector 104 Occ=0.000000D+00 E= 4.612891D-01
MO Center= 7.5D-01, 9.3D-01, 7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 6.667257 7 C py 372 -6.455350 14 O s
277 5.410166 10 N py 343 5.100920 13 O s
45 4.999956 2 N py 103 -4.546823 4 C py
276 4.281304 10 N px 278 4.027415 10 N pz
219 -3.783844 8 C py 72 3.637909 3 O s
Vector 105 Occ=0.000000D+00 E= 4.671993D-01
MO Center= -1.8D-01, -7.0D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.194755 10 N s 159 8.591962 6 C s
277 7.514678 10 N py 219 -6.727260 8 C py
130 -6.273701 5 C s 343 6.296433 13 O s
103 -5.868275 4 C py 14 -5.830316 1 O s
213 -5.707083 8 C s 97 5.528705 4 C s
Vector 106 Occ=0.000000D+00 E= 4.785409D-01
MO Center= -5.2D-01, 3.6D-01, -5.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 38.916996 5 C s 188 -34.183883 7 C s
159 -31.436147 6 C s 133 27.520680 5 C pz
131 27.088432 5 C px 101 26.320912 4 C s
162 21.300071 6 C pz 190 -20.976374 7 C py
160 18.887524 6 C px 103 15.861766 4 C py
Vector 107 Occ=0.000000D+00 E= 4.962681D-01
MO Center= -1.3D+00, 3.8D-01, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.245369 2 N s 159 -10.562599 6 C s
188 -10.330231 7 C s 72 -10.072981 3 O s
130 9.545383 5 C s 14 -9.275381 1 O s
133 7.841791 5 C pz 131 7.425190 5 C px
101 7.198562 4 C s 191 6.601615 7 C pz
Vector 108 Occ=0.000000D+00 E= 5.037785D-01
MO Center= -2.3D-01, -3.8D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.648941 5 C s 188 -24.542991 7 C s
133 21.224431 5 C pz 131 20.509520 5 C px
159 -20.171202 6 C s 101 18.913507 4 C s
162 15.747860 6 C pz 190 -14.040341 7 C py
160 13.860075 6 C px 161 -10.566368 6 C py
Vector 109 Occ=0.000000D+00 E= 5.094930D-01
MO Center= 3.9D-01, -1.6D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.413249 8 C py 43 8.941401 2 N s
14 -7.264589 1 O s 220 7.082627 8 C pz
104 6.920462 4 C pz 249 -6.758519 9 C pz
278 -6.785707 10 N pz 248 6.544479 9 C py
102 6.122516 4 C px 276 -5.981602 10 N px
Vector 110 Occ=0.000000D+00 E= 5.147818D-01
MO Center= 1.0D+00, 2.0D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.132158 10 N s 219 11.706876 8 C py
248 -7.435202 9 C py 220 -6.494624 8 C pz
372 -5.893104 14 O s 159 -5.465501 6 C s
72 5.355895 3 O s 133 5.167258 5 C pz
43 -5.131519 2 N s 218 -5.028834 8 C px
Vector 111 Occ=0.000000D+00 E= 5.266637D-01
MO Center= -3.4D-01, 2.7D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.320396 5 C s 188 -15.119418 7 C s
159 -14.702259 6 C s 101 11.414965 4 C s
133 9.984657 5 C pz 131 9.654808 5 C px
249 -7.716608 9 C pz 275 7.497334 10 N s
162 7.458368 6 C pz 190 -7.313514 7 C py
Vector 112 Occ=0.000000D+00 E= 5.379706D-01
MO Center= 4.5D-01, -9.2D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 26.042355 10 N s 343 -14.385533 13 O s
43 -11.997736 2 N s 372 -9.964607 14 O s
219 9.778187 8 C py 304 -9.809871 11 O s
159 -9.593494 6 C s 322 8.910080 12 H s
242 6.946528 9 C s 104 -6.449386 4 C pz
Vector 113 Occ=0.000000D+00 E= 5.534634D-01
MO Center= 5.6D-01, 3.9D-01, 5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.875076 5 C s 159 -16.953090 6 C s
188 -14.704437 7 C s 275 14.442553 10 N s
101 12.544580 4 C s 131 11.327431 5 C px
133 11.296095 5 C pz 162 10.888247 6 C pz
103 10.141219 4 C py 184 -10.063649 7 C s
Vector 114 Occ=0.000000D+00 E= 5.677180D-01
MO Center= -1.3D-01, 6.3D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.829317 2 N s 275 -12.869298 10 N s
188 -9.200551 7 C s 343 8.100447 13 O s
72 -7.291275 3 O s 242 7.315828 9 C s
126 -7.203153 5 C s 372 7.213559 14 O s
104 6.999410 4 C pz 102 6.738947 4 C px
Vector 115 Occ=0.000000D+00 E= 5.812875D-01
MO Center= -3.8D-01, 5.7D-04, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.478792 2 N s 275 21.228677 10 N s
130 -19.327769 5 C s 14 -16.278631 1 O s
188 12.697852 7 C s 190 11.217948 7 C py
101 -10.864766 4 C s 242 -10.810772 9 C s
304 -10.448222 11 O s 133 -10.371444 5 C pz
Vector 116 Occ=0.000000D+00 E= 5.869960D-01
MO Center= -2.4D-01, 2.6D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.693003 3 O s 14 -8.160823 1 O s
45 7.824811 2 N py 275 -7.199923 10 N s
343 6.313235 13 O s 155 5.719869 6 C s
242 4.538737 9 C s 126 -3.679696 5 C s
43 -3.273842 2 N s 213 3.063400 8 C s
Vector 117 Occ=0.000000D+00 E= 5.951885D-01
MO Center= -7.8D-01, 3.4D-01, -8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.118455 3 O s 45 18.339976 2 N py
188 -15.575345 7 C s 159 -14.207126 6 C s
14 -12.978118 1 O s 133 13.017265 5 C pz
131 12.874110 5 C px 43 -12.212814 2 N s
101 10.809102 4 C s 130 10.138541 5 C s
Vector 118 Occ=0.000000D+00 E= 6.180642D-01
MO Center= 8.3D-01, -1.2D+00, 1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 30.326357 11 O s 343 -25.996806 13 O s
130 23.000269 5 C s 190 -19.380284 7 C py
159 -18.540462 6 C s 276 -18.411094 10 N px
278 -18.232433 10 N pz 162 17.753569 6 C pz
188 -16.916152 7 C s 101 16.308987 4 C s
Vector 119 Occ=0.000000D+00 E= 6.232731D-01
MO Center= 1.7D-01, 4.5D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.838900 4 C px 104 -1.672612 4 C pz
218 1.518185 8 C px 220 -1.371424 8 C pz
247 -1.353256 9 C px 249 1.245378 9 C pz
131 -0.900060 5 C px 133 0.802769 5 C pz
44 -0.781516 2 N px 46 0.729041 2 N pz
Vector 120 Occ=0.000000D+00 E= 6.366383D-01
MO Center= -4.2D-01, -5.8D-01, -3.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.300701 9 C px 102 -2.044747 4 C px
249 -1.910396 9 C pz 218 -1.893117 8 C px
104 1.773243 4 C pz 220 1.657636 8 C pz
276 1.201434 10 N px 133 -1.152036 5 C pz
44 1.110652 2 N px 46 -1.020041 2 N pz
Vector 121 Occ=0.000000D+00 E= 6.399422D-01
MO Center= -6.4D-01, 8.0D-01, -7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.390216 1 O s 45 -20.518612 2 N py
72 -15.841826 3 O s 275 13.524443 10 N s
304 -12.657252 11 O s 249 9.761627 9 C pz
132 -9.375953 5 C py 43 -9.157332 2 N s
130 -8.802722 5 C s 247 8.588276 9 C px
Vector 122 Occ=0.000000D+00 E= 6.564534D-01
MO Center= -3.8D-01, 2.3D-02, -4.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.787754 5 C s 188 -11.010577 7 C s
43 -10.705781 2 N s 159 -10.644023 6 C s
45 9.903875 2 N py 101 9.896655 4 C s
97 9.714906 4 C s 132 9.125752 5 C py
72 8.851900 3 O s 131 8.551379 5 C px
Vector 123 Occ=0.000000D+00 E= 6.634232D-01
MO Center= -3.4D-01, 1.4D+00, -5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.627308 2 N s 155 10.100089 6 C s
104 8.566401 4 C pz 126 -8.219174 5 C s
102 7.767437 4 C px 97 -6.865895 4 C s
249 -4.609300 9 C pz 72 -4.366354 3 O s
220 4.275214 8 C pz 247 -4.102054 9 C px
Vector 124 Occ=0.000000D+00 E= 6.637786D-01
MO Center= -1.9D-01, 1.4D+00, -2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.462406 4 C px 43 1.428961 2 N s
131 -1.035051 5 C px 155 0.980892 6 C s
127 0.886055 5 C px 126 -0.873915 5 C s
44 -0.790401 2 N px 98 0.766082 4 C px
218 0.757315 8 C px 133 0.726565 5 C pz
Vector 125 Occ=0.000000D+00 E= 6.704001D-01
MO Center= 6.1D-01, 4.0D-01, 6.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.089324 9 C px 218 -0.900042 8 C px
185 0.774546 7 C px 245 0.732739 9 C pz
130 -0.692151 5 C s 243 -0.649202 9 C px
278 0.599048 10 N pz 131 -0.544719 5 C px
160 -0.525765 6 C px 184 -0.518706 7 C s
Vector 126 Occ=0.000000D+00 E= 6.720662D-01
MO Center= 5.3D-01, 2.8D-01, 5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.640335 5 C s 275 -10.170696 10 N s
155 -9.923948 6 C s 304 9.546047 11 O s
184 8.257206 7 C s 101 6.628095 4 C s
213 6.659924 8 C s 190 -6.058829 7 C py
276 -5.965399 10 N px 278 -5.798831 10 N pz
Vector 127 Occ=0.000000D+00 E= 6.789889D-01
MO Center= 8.1D-01, 6.6D-01, 7.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.539147 10 N s 159 -9.518334 6 C s
130 8.620896 5 C s 343 -7.333256 13 O s
219 6.457792 8 C py 184 -6.217813 7 C s
213 -6.207135 8 C s 155 6.105590 6 C s
188 -6.061378 7 C s 103 5.615188 4 C py
Vector 128 Occ=0.000000D+00 E= 7.091348D-01
MO Center= 7.8D-01, 5.2D-01, 7.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.689408 8 C s 188 -11.560419 7 C s
130 11.337485 5 C s 184 11.206044 7 C s
159 -10.546669 6 C s 133 9.698622 5 C pz
131 9.334925 5 C px 101 8.828619 4 C s
43 -6.092213 2 N s 72 5.776328 3 O s
Vector 129 Occ=0.000000D+00 E= 7.177171D-01
MO Center= 2.8D-01, 4.3D-01, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -0.842787 4 C px 100 0.800620 4 C pz
44 0.792579 2 N px 46 -0.761033 2 N pz
276 -0.720713 10 N px 278 0.659365 10 N pz
218 0.555363 8 C px 158 -0.536118 6 C pz
220 -0.537757 8 C pz 162 0.525879 6 C pz
Vector 130 Occ=0.000000D+00 E= 7.296351D-01
MO Center= 3.8D-01, 9.4D-01, 3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.189106 5 C s 159 -14.150924 6 C s
188 -13.330343 7 C s 162 11.907257 6 C pz
101 11.395462 4 C s 160 10.629513 6 C px
190 -10.125402 7 C py 132 9.565892 5 C py
131 8.625381 5 C px 133 8.251694 5 C pz
Vector 131 Occ=0.000000D+00 E= 7.325856D-01
MO Center= 4.5D-01, 5.1D-01, 4.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.279742 8 C px 216 -1.141236 8 C pz
276 -0.855284 10 N px 133 0.845702 5 C pz
185 -0.836315 7 C px 131 -0.751585 5 C px
129 -0.745640 5 C pz 160 0.748967 6 C px
187 0.747423 7 C pz 278 0.718929 10 N pz
Vector 132 Occ=0.000000D+00 E= 7.441931D-01
MO Center= -2.6D-01, 2.8D-01, -3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.816263 4 C s 43 15.414067 2 N s
155 -11.742200 6 C s 126 10.278457 5 C s
242 10.102004 9 C s 213 -7.769788 8 C s
184 6.627078 7 C s 275 6.106650 10 N s
130 -5.562469 5 C s 14 -5.415314 1 O s
Vector 133 Occ=0.000000D+00 E= 7.562809D-01
MO Center= -5.2D-02, 1.1D+00, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.151364 4 C px 100 -1.098131 4 C pz
185 0.793204 7 C px 243 -0.786008 9 C px
187 -0.745224 7 C pz 245 0.735669 9 C pz
44 -0.658085 2 N px 189 -0.660158 7 C px
46 0.635536 2 N pz 156 -0.638656 6 C px
Vector 134 Occ=0.000000D+00 E= 7.698708D-01
MO Center= 2.1D-01, 1.5D-02, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.391887 5 C s 159 -15.796213 6 C s
188 -14.072737 7 C s 133 13.410214 5 C pz
101 13.217133 4 C s 131 12.713173 5 C px
190 -12.515546 7 C py 103 10.166788 4 C py
162 9.676108 6 C pz 242 9.382036 9 C s
Vector 135 Occ=0.000000D+00 E= 7.902264D-01
MO Center= -3.5D-01, 1.1D+00, -4.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.158406 4 C s 126 -14.030429 5 C s
43 -10.097586 2 N s 132 -9.146459 5 C py
275 7.449128 10 N s 213 -5.977700 8 C s
390 5.614657 15 H s 322 4.819001 12 H s
391 4.449608 15 H s 277 4.236428 10 N py
Vector 136 Occ=0.000000D+00 E= 7.963566D-01
MO Center= 8.2D-02, 6.3D-01, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.514322 6 C px 131 -1.324050 5 C px
133 1.317188 5 C pz 162 -1.267784 6 C pz
156 -1.199189 6 C px 127 1.192416 5 C px
185 1.198303 7 C px 189 -1.195381 7 C px
158 1.167988 6 C pz 187 -1.167978 7 C pz
Vector 137 Occ=0.000000D+00 E= 7.993332D-01
MO Center= 4.6D-01, -2.9D-02, 4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 14.628491 12 H s 372 -11.799903 14 O s
130 -7.698740 5 C s 184 7.608274 7 C s
213 7.480906 8 C s 132 -7.238360 5 C py
188 6.764008 7 C s 159 6.154342 6 C s
162 -5.844800 6 C pz 374 5.361422 14 O py
Vector 138 Occ=0.000000D+00 E= 8.008357D-01
MO Center= 2.2D-01, 6.6D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.690834 7 C s 213 -11.923729 8 C s
155 -11.791245 6 C s 97 9.407380 4 C s
372 -7.952055 14 O s 322 6.907169 12 H s
275 6.650238 10 N s 133 -6.585016 5 C pz
131 -6.239810 5 C px 188 6.248520 7 C s
Vector 139 Occ=0.000000D+00 E= 8.060493D-01
MO Center= 7.8D-02, 8.8D-01, -4.0D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.704951 6 C px 162 0.648379 6 C pz
158 -0.627557 6 C pz 191 -0.534699 7 C pz
160 -0.529732 6 C px 185 -0.531510 7 C px
189 0.506695 7 C px 187 0.484112 7 C pz
276 0.470519 10 N px 245 0.467053 9 C pz
Vector 140 Occ=0.000000D+00 E= 8.496480D-01
MO Center= -9.5D-01, 3.4D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.658267 7 C s 39 -10.331874 2 N s
213 -8.678559 8 C s 155 -6.414503 6 C s
126 -4.851187 5 C s 271 4.202215 10 N s
97 4.171869 4 C s 372 -3.606327 14 O s
35 3.420609 2 N s 188 -3.246934 7 C s
Vector 141 Occ=0.000000D+00 E= 8.517959D-01
MO Center= 3.1D-01, -1.6D-01, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.650393 8 C s 130 10.733373 5 C s
126 -9.235649 5 C s 97 8.893443 4 C s
275 -7.644342 10 N s 101 6.780453 4 C s
322 -6.265847 12 H s 271 5.929791 10 N s
162 5.641906 6 C pz 190 -5.348046 7 C py
Vector 142 Occ=0.000000D+00 E= 8.652888D-01
MO Center= 2.6D-01, -3.1D-01, 3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.566771 4 C s 242 -7.335608 9 C s
271 7.287585 10 N s 322 5.427959 12 H s
244 -5.377008 9 C py 372 -5.231104 14 O s
99 -5.079421 4 C py 43 -4.755774 2 N s
213 -4.670542 8 C s 343 -4.119650 13 O s
Vector 143 Occ=0.000000D+00 E= 8.825815D-01
MO Center= 1.2D-01, 1.3D+00, 1.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.821271 4 C s 184 -6.558161 7 C s
126 6.261609 5 C s 213 5.432768 8 C s
43 -5.086887 2 N s 128 3.889069 5 C py
155 -3.693849 6 C s 322 -3.497712 12 H s
215 3.479933 8 C py 158 2.951494 6 C pz
Vector 144 Occ=0.000000D+00 E= 8.863762D-01
MO Center= 2.6D-01, 2.7D-01, 2.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.380968 8 C px 189 1.337670 7 C px
220 1.317616 8 C pz 191 -1.275872 7 C pz
276 1.223726 10 N px 278 -1.179795 10 N pz
102 -0.749417 4 C px 160 -0.748513 6 C px
245 -0.750424 9 C pz 243 0.744391 9 C px
Vector 145 Occ=0.000000D+00 E= 8.964696D-01
MO Center= 2.8D-01, 5.3D-01, 2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.619043 6 C s 126 -15.360944 5 C s
242 11.311802 9 C s 184 -9.501276 7 C s
322 8.634118 12 H s 372 -7.621762 14 O s
158 -4.531606 6 C pz 156 -4.506826 6 C px
214 4.346859 8 C px 216 4.319774 8 C pz
Vector 146 Occ=0.000000D+00 E= 9.003479D-01
MO Center= 1.2D-01, 4.6D-01, 7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.805355 5 C px 129 -0.759515 5 C pz
218 0.741543 8 C px 220 -0.716654 8 C pz
156 -0.691397 6 C px 102 -0.677701 4 C px
158 0.669311 6 C pz 104 0.642757 4 C pz
44 0.595961 2 N px 46 -0.572800 2 N pz
Vector 147 Occ=0.000000D+00 E= 9.215060D-01
MO Center= 1.1D-02, 4.4D-02, -2.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -21.200154 9 C s 97 19.337124 4 C s
213 18.365556 8 C s 155 17.502930 6 C s
126 -15.484310 5 C s 184 -13.361403 7 C s
271 -7.105331 10 N s 304 5.543715 11 O s
244 -4.669593 9 C py 39 -4.512123 2 N s
Vector 148 Occ=0.000000D+00 E= 9.225004D-01
MO Center= 7.4D-01, 1.9D-02, 8.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.577469 9 C s 97 -1.403652 4 C s
213 -1.384903 8 C s 155 -1.200634 6 C s
126 1.063013 5 C s 184 1.009460 7 C s
214 1.005255 8 C px 278 0.732977 10 N pz
218 0.685500 8 C px 185 -0.662964 7 C px
Vector 149 Occ=0.000000D+00 E= 9.414209D-01
MO Center= 6.7D-02, -4.6D-01, 1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.849498 8 C px 220 -1.730386 8 C pz
276 -1.486172 10 N px 278 1.409824 10 N pz
272 1.170053 10 N px 274 -1.104673 10 N pz
247 -0.864742 9 C px 249 0.851391 9 C pz
189 -0.811245 7 C px 191 0.760821 7 C pz
Vector 150 Occ=0.000000D+00 E= 9.490777D-01
MO Center= 6.2D-03, 7.9D-01, -7.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.309451 5 C s 99 -10.793682 4 C py
130 10.002545 5 C s 97 -9.679016 4 C s
188 -7.877319 7 C s 159 -6.940686 6 C s
128 -6.748499 5 C py 101 6.428447 4 C s
184 6.218736 7 C s 131 6.106403 5 C px
Vector 151 Occ=0.000000D+00 E= 9.633704D-01
MO Center= -6.0D-01, 6.4D-01, -7.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.837652 4 C px 44 1.754069 2 N px
104 1.758336 4 C pz 46 -1.640927 2 N pz
40 -1.203281 2 N px 218 1.173996 8 C px
276 -1.178506 10 N px 42 1.130144 2 N pz
220 -1.104327 8 C pz 278 1.089103 10 N pz
Vector 152 Occ=0.000000D+00 E= 9.669806D-01
MO Center= -1.1D-01, 5.5D-01, -1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -14.321231 9 C s 213 13.230779 8 C s
99 -11.600457 4 C py 186 9.732303 7 C py
184 -9.100788 7 C s 215 8.308294 8 C py
97 6.801574 4 C s 244 -6.012734 9 C py
129 -4.635640 5 C pz 127 -4.491333 5 C px
Vector 153 Occ=0.000000D+00 E= 9.798808D-01
MO Center= 2.5D-01, -4.8D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.854634 8 C px 220 -1.712451 8 C pz
276 -1.442544 10 N px 278 1.327270 10 N pz
102 -1.236783 4 C px 104 1.191207 4 C pz
272 1.066994 10 N px 44 1.055588 2 N px
46 -1.017486 2 N pz 274 -1.001263 10 N pz
Vector 154 Occ=0.000000D+00 E= 9.983049D-01
MO Center= -5.9D-01, 4.8D-01, -6.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.475311 8 C s 43 7.744625 2 N s
242 -7.358089 9 C s 184 6.035280 7 C s
72 -5.807822 3 O s 372 -5.775525 14 O s
130 4.969963 5 C s 248 -4.609521 9 C py
185 3.838005 7 C px 187 3.814184 7 C pz
Vector 155 Occ=0.000000D+00 E= 1.028315D+00
MO Center= 3.6D-01, 3.7D-01, 3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.816233 6 C s 186 -12.148760 7 C py
97 8.806394 4 C s 215 -6.994280 8 C py
157 -6.428325 6 C py 39 -5.533071 2 N s
128 5.192059 5 C py 275 5.098263 10 N s
214 -4.727975 8 C px 242 -4.664771 9 C s
Vector 156 Occ=0.000000D+00 E= 1.041151D+00
MO Center= -4.8D-02, -1.4D-01, -3.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.360457 5 C s 188 -8.647797 7 C s
242 8.343568 9 C s 155 -7.778349 6 C s
39 -7.512092 2 N s 216 7.143908 8 C pz
97 6.820857 4 C s 213 6.749139 8 C s
214 6.777709 8 C px 372 6.707893 14 O s
Vector 157 Occ=0.000000D+00 E= 1.046904D+00
MO Center= 8.7D-01, -4.1D-01, 9.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.327040 10 N s 275 -5.869184 10 N s
155 5.651164 6 C s 213 -5.152125 8 C s
97 -4.295140 4 C s 187 3.531327 7 C pz
190 -3.473839 7 C py 343 3.188248 13 O s
185 3.133115 7 C px 372 -3.145074 14 O s
Vector 158 Occ=0.000000D+00 E= 1.062976D+00
MO Center= 2.4D-02, 1.2D-01, 1.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.915170 8 C s 271 -6.749647 10 N s
97 -6.668289 4 C s 39 5.348481 2 N s
372 -5.241759 14 O s 43 -5.107115 2 N s
186 4.636116 7 C py 275 4.301177 10 N s
128 -3.761313 5 C py 188 3.436015 7 C s
Vector 159 Occ=0.000000D+00 E= 1.106263D+00
MO Center= 4.6D-02, -3.9D-01, 8.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.316815 9 C px 245 -1.182059 9 C pz
98 -1.084659 4 C px 100 0.928170 4 C pz
405 -0.488869 16 H px 170 -0.461833 6 C dxy
407 0.459251 16 H pz 173 0.456610 6 C dyz
214 -0.452137 8 C px 227 0.452597 8 C dxx
Vector 160 Occ=0.000000D+00 E= 1.112456D+00
MO Center= 2.6D-01, 5.2D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.559216 8 C s 184 -5.450948 7 C s
187 4.682539 7 C pz 188 4.448417 7 C s
186 -4.418935 7 C py 129 4.090851 5 C pz
159 4.049439 6 C s 185 4.012638 7 C px
99 3.958852 4 C py 127 3.961552 5 C px
Vector 161 Occ=0.000000D+00 E= 1.133148D+00
MO Center= -3.2D-01, 3.7D-01, -3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.947915 5 C px 129 -0.871108 5 C pz
214 0.699264 8 C px 216 -0.681858 8 C pz
115 0.508324 4 C dyz 112 -0.505774 4 C dxy
218 -0.503904 8 C px 220 0.471193 8 C pz
202 -0.449450 7 C dyz 228 0.449323 8 C dxy
Vector 162 Occ=0.000000D+00 E= 1.145847D+00
MO Center= -1.8D-01, 2.4D-01, -2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -20.820478 6 C s 126 19.756481 5 C s
184 14.121908 7 C s 213 -12.598723 8 C s
242 11.940263 9 C s 97 -11.770377 4 C s
100 -9.853417 4 C pz 98 -9.151555 4 C px
244 7.559918 9 C py 39 -6.958782 2 N s
Vector 163 Occ=0.000000D+00 E= 1.161820D+00
MO Center= 1.9D-02, -1.1D-01, 3.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.938141 4 C px 243 -0.850855 9 C px
100 -0.756370 4 C pz 127 -0.670837 5 C px
405 0.652042 16 H px 245 0.640097 9 C pz
407 -0.617312 16 H pz 199 0.597840 7 C dxy
202 -0.597409 7 C dyz 140 0.581922 5 C dxx
Vector 164 Occ=0.000000D+00 E= 1.165736D+00
MO Center= 3.8D-01, 4.0D-01, 3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 19.477065 6 C s 242 -18.583500 9 C s
184 -16.494992 7 C s 215 14.463456 8 C py
271 12.690327 10 N s 126 -12.232143 5 C s
213 9.486866 8 C s 159 -8.296842 6 C s
244 -8.290163 9 C py 97 7.290437 4 C s
Vector 165 Occ=0.000000D+00 E= 1.177158D+00
MO Center= -1.0D+00, -3.3D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.745374 3 O px 11 0.735601 1 O px
71 0.708642 3 O pz 13 -0.693406 1 O pz
54 -0.629513 2 N dxy 340 0.583555 13 O px
57 0.578366 2 N dyz 342 -0.581149 13 O pz
15 -0.492012 1 O px 73 0.469794 3 O px
Vector 166 Occ=0.000000D+00 E= 1.181296D+00
MO Center= 4.0D-01, -1.3D+00, 5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.638557 10 N s 275 9.529618 10 N s
304 -7.180880 11 O s 39 -6.922714 2 N s
97 6.889555 4 C s 343 -6.288307 13 O s
184 -6.090415 7 C s 159 -4.898708 6 C s
248 -4.515082 9 C py 103 4.035915 4 C py
Vector 167 Occ=0.000000D+00 E= 1.182859D+00
MO Center= 9.6D-01, -3.4D-01, 1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.130942 7 C s 130 13.709212 5 C s
159 -11.624847 6 C s 215 -10.792230 8 C py
97 -10.159239 4 C s 133 9.630847 5 C pz
131 9.436392 5 C px 101 9.343794 4 C s
162 8.415036 6 C pz 184 8.189387 7 C s
Vector 168 Occ=0.000000D+00 E= 1.185314D+00
MO Center= -4.2D-01, 2.3D-02, -4.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 -0.606026 9 C dzz 256 0.580435 9 C dxx
199 -0.473076 7 C dxy 257 -0.469599 9 C dxy
127 -0.466347 5 C px 189 -0.459255 7 C px
395 0.456323 15 H px 69 0.449394 3 O px
71 -0.438072 3 O pz 202 0.431797 7 C dyz
Vector 169 Occ=0.000000D+00 E= 1.188173D+00
MO Center= -1.6D+00, 4.3D-01, -1.7D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.338310 5 C s 39 12.335255 2 N s
159 12.071748 6 C s 188 11.711397 7 C s
133 -11.349050 5 C pz 131 -10.998326 5 C px
43 9.894366 2 N s 101 -9.809979 4 C s
190 7.827429 7 C py 14 -7.291778 1 O s
Vector 170 Occ=0.000000D+00 E= 1.199442D+00
MO Center= -2.7D-01, -1.1D+00, -1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 -1.008666 13 O px 218 0.998680 8 C px
220 -0.969334 8 C pz 342 0.947762 13 O pz
247 -0.861824 9 C px 276 -0.851738 10 N px
344 0.835567 13 O px 249 0.820249 9 C pz
346 -0.792912 13 O pz 278 0.788457 10 N pz
Vector 171 Occ=0.000000D+00 E= 1.212956D+00
MO Center= -1.7D+00, 7.2D-01, -1.9D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.753593 2 N px 46 -1.669329 2 N pz
15 -1.051611 1 O px 11 1.027454 1 O px
17 0.994625 1 O pz 13 -0.976363 1 O pz
73 -0.937968 3 O px 69 0.896489 3 O px
75 0.875816 3 O pz 71 -0.844924 3 O pz
Vector 172 Occ=0.000000D+00 E= 1.215216D+00
MO Center= 2.1D-01, 6.2D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.519733 8 C s 275 7.341287 10 N s
155 -6.698726 6 C s 126 6.369830 5 C s
186 6.233770 7 C py 99 -6.114776 4 C py
159 -5.513465 6 C s 372 -5.096042 14 O s
368 4.854077 14 O s 97 -4.625419 4 C s
Vector 173 Occ=0.000000D+00 E= 1.230030D+00
MO Center= 1.3D-01, -2.9D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.107335 9 C s 126 13.445274 5 C s
213 -12.756408 8 C s 97 -12.167743 4 C s
275 -9.237484 10 N s 155 -9.008056 6 C s
100 -8.291547 4 C pz 39 -8.070668 2 N s
98 -8.072340 4 C px 343 7.872096 13 O s
Vector 174 Occ=0.000000D+00 E= 1.231036D+00
MO Center= 1.4D+00, -1.5D+00, 1.6D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.433748 10 N px 278 -1.328494 10 N pz
301 1.232432 11 O px 303 -1.166680 11 O pz
305 -1.038965 11 O px 307 0.969020 11 O pz
272 -0.761718 10 N px 344 -0.757267 13 O px
340 0.726390 13 O px 342 -0.678584 13 O pz
Vector 175 Occ=0.000000D+00 E= 1.253987D+00
MO Center= -7.0D-01, -1.4D-01, -7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.049031 3 O s 155 -9.134732 6 C s
43 -8.166238 2 N s 45 5.634113 2 N py
343 -4.931697 13 O s 304 4.386605 11 O s
184 4.230072 7 C s 41 4.200072 2 N py
126 3.941103 5 C s 97 -3.915159 4 C s
Vector 176 Occ=0.000000D+00 E= 1.259354D+00
MO Center= 5.7D-02, -3.7D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.956982 9 C s 97 -13.455512 4 C s
126 9.016216 5 C s 155 -7.965378 6 C s
186 7.980819 7 C py 100 -7.437921 4 C pz
98 -6.971965 4 C px 128 -6.278761 5 C py
72 5.620541 3 O s 14 -5.430327 1 O s
Vector 177 Occ=0.000000D+00 E= 1.264012D+00
MO Center= 9.4D-01, 5.7D-01, 9.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.809289 9 C s 213 -19.380693 8 C s
155 -17.468994 6 C s 184 16.320899 7 C s
97 -11.418869 4 C s 126 11.357735 5 C s
215 -9.447618 8 C py 244 8.862610 9 C py
130 -6.590512 5 C s 190 6.257609 7 C py
Vector 178 Occ=0.000000D+00 E= 1.264594D+00
MO Center= 1.7D+00, 6.2D-01, 1.7D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.320037 7 C pz 189 2.181080 7 C px
220 1.978595 8 C pz 218 -1.936048 8 C px
371 -1.518663 14 O pz 369 1.486118 14 O px
373 -1.250527 14 O px 375 1.225608 14 O pz
249 -1.192408 9 C pz 162 1.181585 6 C pz
Vector 179 Occ=0.000000D+00 E= 1.276229D+00
MO Center= -5.8D-01, 7.0D-01, -6.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.400100 4 C px 104 -1.095961 4 C pz
44 -1.052330 2 N px 100 0.937820 4 C pz
141 -0.905922 5 C dxy 247 -0.887023 9 C px
40 0.880100 2 N px 46 0.873175 2 N pz
144 0.814548 5 C dyz 98 -0.795317 4 C px
Vector 180 Occ=0.000000D+00 E= 1.279031D+00
MO Center= -5.4D-01, -1.0D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -14.219941 11 O s 43 -13.358712 2 N s
14 13.264875 1 O s 343 8.444921 13 O s
39 -7.642954 2 N s 155 -6.916998 6 C s
275 6.623039 10 N s 276 6.655448 10 N px
278 6.653512 10 N pz 45 -6.239083 2 N py
Vector 181 Occ=0.000000D+00 E= 1.295356D+00
MO Center= 3.4D-01, -4.1D-01, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 11.044532 13 O s 159 8.933314 6 C s
275 -8.891853 10 N s 130 -8.476718 5 C s
213 7.708887 8 C s 14 -6.513236 1 O s
155 -6.179150 6 C s 101 -5.954535 4 C s
133 -5.888770 5 C pz 277 5.909721 10 N py
Vector 182 Occ=0.000000D+00 E= 1.307349D+00
MO Center= -2.6D-01, 2.7D-01, -3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.038408 9 C s 155 -8.852110 6 C s
72 -8.601242 3 O s 130 7.581525 5 C s
99 7.431346 4 C py 126 -7.258396 5 C s
14 6.989742 1 O s 45 -6.873063 2 N py
188 -5.528712 7 C s 184 -5.434290 7 C s
Vector 183 Occ=0.000000D+00 E= 1.325033D+00
MO Center= 9.8D-02, -3.7D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.711094 8 C px 220 -1.629897 8 C pz
247 -1.378673 9 C px 102 1.345189 4 C px
189 -1.308399 7 C px 191 1.233401 7 C pz
249 1.239005 9 C pz 104 -1.226175 4 C pz
214 -1.229356 8 C px 216 1.208800 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.329898D+00
MO Center= 1.5D-01, -3.1D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.444960 13 O s 213 8.749746 8 C s
130 -8.290551 5 C s 242 -8.305370 9 C s
159 7.047316 6 C s 271 -6.434432 10 N s
304 -5.864951 11 O s 215 -5.769731 8 C py
275 -5.797925 10 N s 190 5.708031 7 C py
Vector 185 Occ=0.000000D+00 E= 1.336772D+00
MO Center= -1.1D-01, 9.0D-02, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.363433 9 C s 97 -14.251884 4 C s
275 -13.385304 10 N s 244 10.978376 9 C py
184 10.807827 7 C s 14 10.404627 1 O s
304 9.867020 11 O s 99 9.679112 4 C py
43 -8.516531 2 N s 215 -8.373140 8 C py
Vector 186 Occ=0.000000D+00 E= 1.349345D+00
MO Center= -2.7D-01, 8.1D-02, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.742036 9 C s 43 -12.181426 2 N s
275 -9.563850 10 N s 213 -8.281239 8 C s
14 6.364745 1 O s 10 -6.203578 1 O s
343 5.396364 13 O s 215 -4.949893 8 C py
368 4.945405 14 O s 339 -4.885215 13 O s
Vector 187 Occ=0.000000D+00 E= 1.356733D+00
MO Center= 4.7D-01, -5.2D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.059879 2 N s 184 11.957100 7 C s
72 -9.948784 3 O s 343 9.714689 13 O s
99 9.223485 4 C py 130 -8.732966 5 C s
368 -8.035900 14 O s 126 -7.971462 5 C s
216 -7.694965 8 C pz 304 -7.639519 11 O s
Vector 188 Occ=0.000000D+00 E= 1.386872D+00
MO Center= -2.1D-01, -3.4D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.615935 3 O s 159 -9.775150 6 C s
130 9.459626 5 C s 188 -9.106500 7 C s
133 8.528188 5 C pz 131 8.485500 5 C px
45 8.200301 2 N py 101 8.000106 4 C s
126 7.870217 5 C s 43 -7.538969 2 N s
Vector 189 Occ=0.000000D+00 E= 1.391871D+00
MO Center= 2.2D-01, 7.6D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -1.072401 6 C dzz 169 1.064691 6 C dxx
257 -0.796393 9 C dxy 261 -0.763377 9 C dzz
256 0.729855 9 C dxx 140 0.679924 5 C dxx
127 0.654550 5 C px 145 -0.637495 5 C dzz
227 0.639501 8 C dxx 232 -0.605543 8 C dzz
Vector 190 Occ=0.000000D+00 E= 1.400869D+00
MO Center= 2.0D-01, -6.2D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 17.994229 10 N s 213 -10.213531 8 C s
304 -9.437749 11 O s 242 8.134488 9 C s
130 -7.557607 5 C s 219 6.997781 8 C py
99 6.922746 4 C py 339 6.132397 13 O s
343 -5.866855 13 O s 72 -5.740044 3 O s
Vector 191 Occ=0.000000D+00 E= 1.408457D+00
MO Center= -2.0D-01, 3.2D-01, -2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.660518 6 C s 43 6.024881 2 N s
368 -5.808359 14 O s 68 4.919670 3 O s
99 -4.475109 4 C py 187 4.228333 7 C pz
216 -4.109496 8 C pz 14 -3.893773 1 O s
185 3.871325 7 C px 214 -3.745312 8 C px
Vector 192 Occ=0.000000D+00 E= 1.417898D+00
MO Center= -5.3D-01, 3.6D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.099904 1 O s 45 -12.209925 2 N py
72 -9.870039 3 O s 184 -7.408724 7 C s
188 6.990282 7 C s 10 -6.871040 1 O s
275 6.134693 10 N s 248 -5.944026 9 C py
101 -5.626798 4 C s 130 -5.606301 5 C s
Vector 193 Occ=0.000000D+00 E= 1.430312D+00
MO Center= 2.3D-01, -3.7D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.298187 11 O s 343 -13.866377 13 O s
155 -9.721318 6 C s 278 -8.962829 10 N pz
276 -8.873419 10 N px 130 8.493177 5 C s
190 -7.270689 7 C py 14 6.802175 1 O s
126 6.510809 5 C s 159 -5.687621 6 C s
Vector 194 Occ=0.000000D+00 E= 1.431525D+00
MO Center= 7.5D-02, 8.6D-01, -2.2D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.409503 6 C dxy 173 -1.362784 6 C dyz
156 -1.187254 6 C px 158 1.150910 6 C pz
185 1.074073 7 C px 187 -1.008278 7 C pz
304 0.956134 11 O s 127 0.943848 5 C px
160 0.948323 6 C px 133 0.906043 5 C pz
Vector 195 Occ=0.000000D+00 E= 1.438067D+00
MO Center= -2.9D-01, 2.3D-01, -3.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.523481 2 N s 130 -9.520669 5 C s
159 9.124099 6 C s 72 -9.051253 3 O s
68 8.836568 3 O s 188 8.672323 7 C s
133 -8.441814 5 C pz 131 -8.188600 5 C px
184 7.999951 7 C s 101 -7.165965 4 C s
Vector 196 Occ=0.000000D+00 E= 1.449673D+00
MO Center= -5.0D-01, -1.8D-01, -5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.755612 5 C s 275 8.489098 10 N s
72 8.418931 3 O s 43 -6.335986 2 N s
343 -6.253307 13 O s 184 5.867305 7 C s
68 -5.543734 3 O s 45 5.260237 2 N py
155 5.029771 6 C s 186 -4.953508 7 C py
Vector 197 Occ=0.000000D+00 E= 1.456844D+00
MO Center= -6.4D-01, 1.0D-01, -6.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -10.452395 9 C s 213 -10.090429 8 C s
14 9.834823 1 O s 275 9.463125 10 N s
45 -8.941825 2 N py 304 -8.912496 11 O s
155 8.854426 6 C s 130 -8.432845 5 C s
188 7.173990 7 C s 99 -6.800849 4 C py
Vector 198 Occ=0.000000D+00 E= 1.463726D+00
MO Center= 1.6D-01, 1.1D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.219179 7 C dxy 112 1.176208 4 C dxy
202 -1.173108 7 C dyz 115 -1.120313 4 C dyz
231 -0.933945 8 C dyz 228 0.894830 8 C dxy
145 -0.671544 5 C dzz 140 0.663738 5 C dxx
227 0.517520 8 C dxx 232 -0.493501 8 C dzz
Vector 199 Occ=0.000000D+00 E= 1.468070D+00
MO Center= -7.3D-02, 8.3D-01, -1.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.642797 8 C s 275 -8.859735 10 N s
99 7.307079 4 C py 304 6.405050 11 O s
242 6.008848 9 C s 126 -5.609663 5 C s
368 -5.268340 14 O s 97 -4.931315 4 C s
159 4.352891 6 C s 10 3.999565 1 O s
Vector 200 Occ=0.000000D+00 E= 1.506896D+00
MO Center= 7.8D-02, -3.9D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.168344 8 C dxy 231 -0.986488 8 C dyz
141 -0.833297 5 C dxy 144 0.747939 5 C dyz
111 -0.626503 4 C dxx 272 0.579903 10 N px
232 0.569914 8 C dzz 116 0.564440 4 C dzz
286 0.558216 10 N dxy 276 -0.521836 10 N px
Vector 201 Occ=0.000000D+00 E= 1.514857D+00
MO Center= 1.3D-01, -3.9D-01, 1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.566888 8 C s 184 -15.378363 7 C s
126 13.984362 5 C s 300 8.691897 11 O s
97 -8.391708 4 C s 304 -8.167239 11 O s
343 8.126775 13 O s 186 7.710992 7 C py
339 -7.434188 13 O s 278 7.078237 10 N pz
Vector 202 Occ=0.000000D+00 E= 1.531839D+00
MO Center= 2.5D-01, 9.9D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.893214 4 C s 213 -11.221936 8 C s
99 -9.005382 4 C py 242 -7.175352 9 C s
244 -6.421793 9 C py 129 -4.496421 5 C pz
132 4.207350 5 C py 127 -4.174207 5 C px
245 3.981453 9 C pz 43 -3.948702 2 N s
Vector 203 Occ=0.000000D+00 E= 1.541878D+00
MO Center= 1.1D-01, 9.1D-01, 3.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.719449 9 C s 99 12.151974 4 C py
213 -10.652248 8 C s 126 -8.151002 5 C s
244 7.449741 9 C py 128 5.656773 5 C py
216 5.396605 8 C pz 130 -5.177449 5 C s
214 5.114213 8 C px 159 5.077329 6 C s
Vector 204 Occ=0.000000D+00 E= 1.552844D+00
MO Center= 2.6D-01, 9.0D-01, 1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 20.923324 4 C s 242 -20.340387 9 C s
155 -13.381761 6 C s 184 11.520681 7 C s
213 11.205232 8 C s 244 -7.631112 9 C py
372 -6.118883 14 O s 43 -5.920586 2 N s
99 -5.246973 4 C py 216 -5.178838 8 C pz
Vector 205 Occ=0.000000D+00 E= 1.561161D+00
MO Center= 3.9D-01, 1.1D-01, 4.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 14.974851 8 C px 216 14.862189 8 C pz
186 14.591397 7 C py 242 13.047357 9 C s
245 12.445561 9 C pz 243 11.224452 9 C px
215 10.999827 8 C py 213 -9.929728 8 C s
99 -8.923771 4 C py 339 -6.790017 13 O s
Vector 206 Occ=0.000000D+00 E= 1.592748D+00
MO Center= 3.3D-01, 4.1D-01, 3.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.224154 5 C s 213 14.261435 8 C s
242 -12.199404 9 C s 215 11.921243 8 C py
271 11.105756 10 N s 99 -10.320937 4 C py
184 -9.647635 7 C s 97 -9.020436 4 C s
368 -7.039014 14 O s 128 -6.849610 5 C py
Vector 207 Occ=0.000000D+00 E= 1.613554D+00
MO Center= 6.0D-01, 2.8D-01, 6.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 22.548590 4 C s 242 -20.522057 9 C s
213 12.352958 8 C s 126 -6.074176 5 C s
322 -5.512287 12 H s 128 4.936643 5 C py
216 -4.684574 8 C pz 244 -4.440776 9 C py
214 -4.382254 8 C px 130 4.312456 5 C s
Vector 208 Occ=0.000000D+00 E= 1.621028D+00
MO Center= -1.2D+00, 7.6D-02, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.029865 9 C dxy 260 -0.978471 9 C dyz
116 0.685603 4 C dzz 145 -0.662979 5 C dzz
83 0.601498 3 O dxy 111 -0.603100 4 C dxx
112 0.593570 4 C dxy 140 0.551050 5 C dxx
156 -0.545843 6 C px 228 -0.546199 8 C dxy
Vector 209 Occ=0.000000D+00 E= 1.626581D+00
MO Center= 4.3D-01, 1.6D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.576582 8 C s 184 -14.235900 7 C s
97 13.076466 4 C s 155 11.780723 6 C s
39 -6.167697 2 N s 244 -5.931538 9 C py
215 4.850859 8 C py 99 -4.634094 4 C py
242 -4.224602 9 C s 190 -4.127021 7 C py
Vector 210 Occ=0.000000D+00 E= 1.629759D+00
MO Center= -4.1D-01, -3.2D-01, -4.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.962641 5 C dxy 144 -0.875897 5 C dyz
260 0.795639 9 C dyz 257 -0.755091 9 C dxy
111 0.706032 4 C dxx 116 -0.709068 4 C dzz
170 -0.602719 6 C dxy 173 0.579482 6 C dyz
98 0.551584 4 C px 256 -0.536541 9 C dxx
Vector 211 Occ=0.000000D+00 E= 1.643518D+00
MO Center= -2.6D-01, 6.1D-02, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.156786 4 C dxy 115 -1.061879 4 C dyz
140 0.755220 5 C dxx 145 -0.748814 5 C dzz
257 0.623454 9 C dxy 315 -0.555776 11 O dxy
318 0.533713 11 O dyz 260 -0.527436 9 C dyz
174 -0.429078 6 C dzz 24 -0.415512 1 O dxx
Vector 212 Occ=0.000000D+00 E= 1.654966D+00
MO Center= 1.4D-01, 3.9D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 25.086862 6 C s 184 -23.992941 7 C s
242 -21.187233 9 C s 126 -19.114432 5 C s
97 18.567256 4 C s 213 17.812656 8 C s
43 -5.762986 2 N s 157 -5.774168 6 C py
180 4.447895 7 C s 244 -4.371923 9 C py
Vector 213 Occ=0.000000D+00 E= 1.659954D+00
MO Center= 5.4D-01, 2.7D-01, 5.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.482945 8 C s 242 -8.946740 9 C s
159 5.834662 6 C s 275 -5.799173 10 N s
97 5.350816 4 C s 133 -4.957994 5 C pz
130 -4.822984 5 C s 131 -4.619694 5 C px
188 4.491026 7 C s 186 4.360189 7 C py
Vector 214 Occ=0.000000D+00 E= 1.692511D+00
MO Center= -5.6D-02, 1.9D-01, -7.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.903233 5 C s 155 -16.127601 6 C s
216 8.910132 8 C pz 214 8.378049 8 C px
245 7.237501 9 C pz 243 6.770377 9 C px
242 6.466340 9 C s 99 -6.134809 4 C py
186 6.097192 7 C py 271 -5.940616 10 N s
Vector 215 Occ=0.000000D+00 E= 1.722464D+00
MO Center= -5.9D-01, 5.4D-01, -6.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.752483 2 N s 271 -8.442139 10 N s
100 4.973565 4 C pz 98 4.755047 4 C px
215 -4.632253 8 C py 128 4.367923 5 C py
390 -4.181364 15 H s 184 3.976142 7 C s
368 3.365225 14 O s 133 -3.010205 5 C pz
Vector 216 Occ=0.000000D+00 E= 1.740582D+00
MO Center= 4.8D-01, -7.7D-01, 5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.156286 7 C dxy 202 -1.065254 7 C dyz
112 -1.028332 4 C dxy 115 0.999604 4 C dyz
232 -0.979170 8 C dzz 227 0.951420 8 C dxx
144 0.852697 5 C dyz 170 0.842236 6 C dxy
141 -0.792186 5 C dxy 261 -0.771096 9 C dzz
Vector 217 Occ=0.000000D+00 E= 1.749896D+00
MO Center= -5.2D-01, -6.6D-02, -5.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.676606 7 C s 213 -4.341583 8 C s
215 -3.425143 8 C py 400 3.218140 16 H s
244 3.199629 9 C py 271 -3.148641 10 N s
248 2.334516 9 C py 39 -2.229253 2 N s
14 2.067913 1 O s 242 -1.894290 9 C s
Vector 218 Occ=0.000000D+00 E= 1.775369D+00
MO Center= 2.2D-01, 3.4D-01, 2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.648030 7 C s 130 5.447602 5 C s
159 -5.449786 6 C s 99 -4.864027 4 C py
184 -4.866812 7 C s 133 4.745285 5 C pz
131 4.532494 5 C px 186 4.522850 7 C py
128 -4.392392 5 C py 215 4.373210 8 C py
Vector 219 Occ=0.000000D+00 E= 1.794362D+00
MO Center= 5.9D-01, 9.3D-02, 6.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.380955 9 C s 339 -5.295207 13 O s
216 4.724869 8 C pz 214 4.679592 8 C px
213 -4.520530 8 C s 271 4.214005 10 N s
39 3.836621 2 N s 300 3.793292 11 O s
273 -3.704284 10 N py 130 3.433301 5 C s
Vector 220 Occ=0.000000D+00 E= 1.819290D+00
MO Center= -1.4D+00, 5.1D-01, -1.6D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.176288 4 C dzz 111 1.156783 4 C dxx
40 0.963600 2 N px 260 0.949262 9 C dyz
257 -0.942037 9 C dxy 42 -0.905977 2 N pz
53 0.654294 2 N dxx 58 -0.649387 2 N dzz
141 0.632148 5 C dxy 145 0.533128 5 C dzz
Vector 221 Occ=0.000000D+00 E= 1.846253D+00
MO Center= 7.9D-01, -3.6D-01, 8.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.487203 7 C dxy 202 -1.423314 7 C dyz
228 1.379595 8 C dxy 231 -1.381140 8 C dyz
112 -1.300574 4 C dxy 115 1.244550 4 C dyz
257 -0.971655 9 C dxy 260 0.782491 9 C dyz
174 0.746288 6 C dzz 144 0.736721 5 C dyz
Vector 222 Occ=0.000000D+00 E= 1.861240D+00
MO Center= 1.3D-02, 6.0D-01, -4.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.937260 10 N s 213 4.645546 8 C s
39 -4.212679 2 N s 389 4.220979 15 H s
186 4.199416 7 C py 97 4.108987 4 C s
99 -2.864827 4 C py 42 -2.723621 2 N pz
128 -2.731606 5 C py 390 2.568309 15 H s
Vector 223 Occ=0.000000D+00 E= 1.891111D+00
MO Center= -1.9D-01, -2.8D-01, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.403501 7 C s 271 -6.334741 10 N s
215 -5.488667 8 C py 130 5.357563 5 C s
273 -4.729633 10 N py 188 -4.171804 7 C s
159 -3.828305 6 C s 101 3.758616 4 C s
133 3.494196 5 C pz 131 3.424216 5 C px
Vector 224 Occ=0.000000D+00 E= 1.922078D+00
MO Center= -5.7D-01, 5.9D-02, -6.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.656784 2 N s 216 6.208135 8 C pz
100 6.057036 4 C pz 215 -5.808583 8 C py
98 5.514142 4 C px 214 5.317725 8 C px
271 -5.262599 10 N s 273 -5.218755 10 N py
126 -5.019377 5 C s 184 5.003265 7 C s
Vector 225 Occ=0.000000D+00 E= 1.968115D+00
MO Center= -2.5D-01, -5.2D-03, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 9.792024 4 C py 186 -8.631837 7 C py
215 -6.779805 8 C py 41 -5.425643 2 N py
214 -5.192390 8 C px 128 4.888663 5 C py
216 -4.868142 8 C pz 126 -4.136595 5 C s
127 3.937110 5 C px 213 -3.851251 8 C s
Vector 226 Occ=0.000000D+00 E= 1.982871D+00
MO Center= -1.1D+00, 5.2D-01, -1.3D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.405661 9 C s 41 -5.545626 2 N py
215 4.698491 8 C py 97 -4.559762 4 C s
99 4.298846 4 C py 68 -4.243853 3 O s
271 3.486411 10 N s 39 3.372793 2 N s
126 -3.274869 5 C s 10 3.147775 1 O s
Vector 227 Occ=0.000000D+00 E= 2.016907D+00
MO Center= -8.7D-01, -2.7D-01, -9.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.363788 2 N s 242 -12.265643 9 C s
271 8.095719 10 N s 216 -6.938088 8 C pz
214 -6.666425 8 C px 155 4.912656 6 C s
186 -4.724966 7 C py 43 -4.466465 2 N s
273 4.181288 10 N py 100 3.993784 4 C pz
Vector 228 Occ=0.000000D+00 E= 2.042666D+00
MO Center= 2.8D-01, -3.1D-02, 3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.667040 9 C s 99 7.947665 4 C py
97 -7.230309 4 C s 213 -7.200818 8 C s
216 5.724431 8 C pz 244 5.451294 9 C py
214 5.306358 8 C px 41 -4.236197 2 N py
273 -3.112434 10 N py 271 2.782123 10 N s
Vector 229 Occ=0.000000D+00 E= 2.049427D+00
MO Center= -3.5D-02, -4.3D-01, 5.4D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 17.447776 10 N s 39 -12.922214 2 N s
215 7.843102 8 C py 100 -5.930776 4 C pz
98 -5.786764 4 C px 213 -5.411197 8 C s
273 5.036812 10 N py 130 4.052174 5 C s
245 3.622150 9 C pz 42 -3.520139 2 N pz
Vector 230 Occ=0.000000D+00 E= 2.079736D+00
MO Center= 1.4D+00, -2.4D-01, 1.6D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 -0.961677 7 C dzz 198 0.948014 7 C dxx
382 0.831085 14 O dxx 387 -0.805690 14 O dzz
272 0.756781 10 N px 369 -0.736793 14 O px
274 -0.725528 10 N pz 371 0.690274 14 O pz
218 0.655339 8 C px 276 -0.656445 10 N px
Vector 231 Occ=0.000000D+00 E= 2.095323D+00
MO Center= 5.2D-02, -8.3D-02, 6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -11.335283 10 N s 39 10.917280 2 N s
242 10.777765 9 C s 97 -6.893314 4 C s
216 5.304954 8 C pz 99 4.810024 4 C py
244 4.826245 9 C py 214 4.605700 8 C px
114 -4.294873 4 C dyy 215 -4.280178 8 C py
Vector 232 Occ=0.000000D+00 E= 2.116032D+00
MO Center= 1.7D+00, -1.5D-01, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.283172 14 O dxy 386 -1.146844 14 O dyz
327 0.690780 12 H px 329 -0.654155 12 H pz
202 0.629705 7 C dyz 199 -0.582460 7 C dxy
354 -0.537922 13 O dxy 357 0.536641 13 O dyz
228 -0.512376 8 C dxy 231 0.463649 8 C dyz
Vector 233 Occ=0.000000D+00 E= 2.130298D+00
MO Center= -5.0D-01, -2.5D-01, -5.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.056634 10 N s 242 -6.062444 9 C s
215 6.018725 8 C py 213 4.437771 8 C s
39 -3.623691 2 N s 99 -3.530164 4 C py
322 3.240030 12 H s 372 -3.246382 14 O s
216 -3.109462 8 C pz 273 3.051971 10 N py
Vector 234 Occ=0.000000D+00 E= 2.188650D+00
MO Center= 6.3D-01, -2.7D-01, 7.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.907344 10 N s 184 -5.375248 7 C s
201 4.849037 7 C dyy 209 -3.957098 8 C s
130 3.735984 5 C s 215 3.149609 8 C py
238 3.072563 9 C s 151 -2.950970 6 C s
144 2.928992 5 C dyz 114 -2.884384 4 C dyy
Vector 235 Occ=0.000000D+00 E= 2.199256D+00
MO Center= -1.9D+00, 6.0D-01, -2.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.080561 1 O dxy 83 -1.070948 3 O dxy
86 1.017775 3 O dyz 28 -1.002386 1 O dyz
53 -0.924495 2 N dxx 58 0.927799 2 N dzz
102 0.715094 4 C px 104 -0.658583 4 C pz
40 0.648177 2 N px 44 -0.649022 2 N px
Vector 236 Occ=0.000000D+00 E= 2.206110D+00
MO Center= -6.0D-01, 1.3D+00, -7.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.336158 9 C s 99 4.901828 4 C py
39 -3.860264 2 N s 130 -3.182802 5 C s
142 -3.055536 5 C dxz 155 -3.047984 6 C s
244 2.640480 9 C py 129 2.608231 5 C pz
127 2.524858 5 C px 215 -2.297285 8 C py
Vector 237 Occ=0.000000D+00 E= 2.239044D+00
MO Center= 1.2D+00, -1.1D+00, 1.4D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.263584 8 C dxy 231 -1.125430 8 C dyz
286 1.119001 10 N dxy 289 -0.930631 10 N dyz
198 0.872449 7 C dxx 203 -0.841936 7 C dzz
290 0.714626 10 N dzz 314 -0.675257 11 O dxx
319 0.625330 11 O dzz 285 -0.607909 10 N dxx
Vector 238 Occ=0.000000D+00 E= 2.285896D+00
MO Center= 8.8D-01, -3.8D-01, 9.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.693062 10 N s 399 5.165496 16 H s
372 -4.623055 14 O s 259 -4.537572 9 C dyy
215 3.946384 8 C py 322 3.531998 12 H s
275 3.320884 10 N s 238 -3.191857 9 C s
230 2.953784 8 C dyy 267 -2.817671 10 N s
Vector 239 Occ=0.000000D+00 E= 2.300041D+00
MO Center= -1.7D-01, 5.4D-01, -2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 7.281071 16 H s 113 6.682116 4 C dxz
43 5.684718 2 N s 259 -5.587919 9 C dyy
257 -4.867129 9 C dxy 97 -4.740619 4 C s
116 4.633142 4 C dzz 389 4.315163 15 H s
260 -4.259635 9 C dyz 111 4.181021 4 C dxx
Vector 240 Occ=0.000000D+00 E= 2.351600D+00
MO Center= 9.1D-02, -1.1D+00, 2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.050329 2 N dxy 57 -1.000871 2 N dyz
289 -0.999306 10 N dyz 354 0.966566 13 O dxy
357 -0.950249 13 O dyz 286 0.914797 10 N dxy
285 0.827889 10 N dxx 290 -0.744832 10 N dzz
86 -0.552673 3 O dyz 319 -0.543578 11 O dzz
Vector 241 Occ=0.000000D+00 E= 2.381126D+00
MO Center= -2.0D-01, 1.7D-01, -2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.656195 10 N s 39 -5.509739 2 N s
231 3.537968 8 C dyz 399 -3.381309 16 H s
322 3.179861 12 H s 228 3.054406 8 C dxy
300 -3.018384 11 O s 273 2.982508 10 N py
257 2.789528 9 C dxy 260 2.722803 9 C dyz
Vector 242 Occ=0.000000D+00 E= 2.402230D+00
MO Center= -9.2D-01, 2.2D-02, -9.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.653804 2 N dxy 57 -1.554305 2 N dyz
112 -1.059431 4 C dxy 115 1.003394 4 C dyz
25 0.809278 1 O dxy 86 -0.756949 3 O dyz
199 0.729538 7 C dxy 83 0.716803 3 O dxy
202 -0.714575 7 C dyz 28 -0.680695 1 O dyz
Vector 243 Occ=0.000000D+00 E= 2.469795D+00
MO Center= 1.3D+00, -6.2D-01, 1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.703753 10 N s 368 -5.239925 14 O s
184 4.496692 7 C s 39 4.042532 2 N s
321 3.757828 12 H s 370 3.579554 14 O py
304 -3.497353 11 O s 209 3.322750 8 C s
288 -3.322093 10 N dyy 242 -3.276622 9 C s
Vector 244 Occ=0.000000D+00 E= 2.504319D+00
MO Center= 1.8D-01, 3.6D-01, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.716976 14 O s 271 -5.965725 10 N s
39 -5.260015 2 N s 242 4.142834 9 C s
200 -4.005287 7 C dxz 122 3.489991 5 C s
231 -3.500001 8 C dyz 230 3.397922 8 C dyy
114 -3.306627 4 C dyy 216 3.314905 8 C pz
Vector 245 Occ=0.000000D+00 E= 2.576307D+00
MO Center= 1.4D+00, -9.0D-01, 1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.416863 11 O s 271 -3.230019 10 N s
97 -3.184608 4 C s 368 -3.176292 14 O s
339 3.058588 13 O s 213 2.974820 8 C s
303 -2.763776 11 O pz 274 -2.629403 10 N pz
301 -2.568883 11 O px 215 2.538337 8 C py
Vector 246 Occ=0.000000D+00 E= 2.604327D+00
MO Center= 9.4D-01, -5.3D-02, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 12.089505 14 O s 275 4.676735 10 N s
321 -4.460270 12 H s 201 -4.200537 7 C dyy
180 -3.813356 7 C s 244 -3.411544 9 C py
300 3.383614 11 O s 370 -2.932940 14 O py
151 2.911032 6 C s 187 -2.910620 7 C pz
Vector 247 Occ=0.000000D+00 E= 2.629703D+00
MO Center= -1.7D+00, 6.8D-01, -1.9D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.844117 2 N s 10 -6.923196 1 O s
68 -5.894503 3 O s 43 -4.488011 2 N s
12 3.575344 1 O py 70 -2.887204 3 O py
213 2.525490 8 C s 188 2.025254 7 C s
42 -2.010145 2 N pz 159 1.915622 6 C s
Vector 248 Occ=0.000000D+00 E= 2.653888D+00
MO Center= 8.0D-01, -1.0D+00, 9.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.415594 10 N s 300 3.641268 11 O s
271 -3.249695 10 N s 339 3.023600 13 O s
10 -2.414562 1 O s 68 -2.267702 3 O s
43 -2.220511 2 N s 368 -2.117536 14 O s
321 1.979208 12 H s 274 -1.966052 10 N pz
Vector 249 Occ=0.000000D+00 E= 2.658548D+00
MO Center= 6.5D-01, -1.6D+00, 8.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.134166 13 O s 242 -5.220058 9 C s
273 4.741693 10 N py 216 -4.557805 8 C pz
214 -4.393673 8 C px 300 -4.125761 11 O s
272 3.913268 10 N px 341 3.813630 13 O py
274 3.710280 10 N pz 322 2.984333 12 H s
Vector 250 Occ=0.000000D+00 E= 2.672789D+00
MO Center= -9.0D-01, 1.7D-01, -9.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.748885 2 N py 68 7.783270 3 O s
99 -6.855018 4 C py 10 -6.138538 1 O s
242 -4.828506 9 C s 372 -3.441061 14 O s
70 3.129659 3 O py 215 3.075371 8 C py
130 -2.985560 5 C s 321 -2.956315 12 H s
Vector 251 Occ=0.000000D+00 E= 2.713766D+00
MO Center= -2.1D-01, -3.3D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.300736 9 C s 339 -6.762121 13 O s
214 5.127961 8 C px 216 5.146081 8 C pz
300 4.804844 11 O s 184 -4.516900 7 C s
41 -4.389960 2 N py 273 -4.310736 10 N py
272 -4.201305 10 N px 10 4.156079 1 O s
Vector 252 Occ=0.000000D+00 E= 2.737471D+00
MO Center= 1.5D-01, 5.9D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.471626 8 C px 239 0.468553 9 C px
181 0.462840 7 C px 94 0.440778 4 C px
183 -0.435084 7 C pz 212 -0.427133 8 C pz
241 -0.414967 9 C pz 96 -0.406459 4 C pz
235 -0.402927 9 C px 177 -0.397305 7 C px
Vector 253 Occ=0.000000D+00 E= 2.766110D+00
MO Center= -3.3D-01, 4.6D-01, -3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.433434 10 N s 41 -4.264547 2 N py
115 -4.116092 4 C dyz 399 4.017756 16 H s
112 -3.904311 4 C dxy 10 3.358942 1 O s
68 -3.333596 3 O s 271 3.141636 10 N s
257 -3.033563 9 C dxy 372 -3.040109 14 O s
Vector 254 Occ=0.000000D+00 E= 2.847385D+00
MO Center= -1.6D+00, 3.8D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.591358 2 N s 39 4.728431 2 N s
213 4.221753 8 C s 271 -4.201591 10 N s
126 -3.928105 5 C s 14 -3.548502 1 O s
114 -3.535464 4 C dyy 72 -3.425575 3 O s
275 -3.048044 10 N s 215 -3.001529 8 C py
Vector 255 Occ=0.000000D+00 E= 2.892737D+00
MO Center= 9.7D-01, -9.8D-01, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.018598 14 O s 271 -7.052600 10 N s
242 5.384829 9 C s 275 -5.293407 10 N s
155 -4.788203 6 C s 304 4.004964 11 O s
321 -3.957461 12 H s 238 -3.564590 9 C s
216 3.536391 8 C pz 273 -3.412888 10 N py
Vector 256 Occ=0.000000D+00 E= 2.900592D+00
MO Center= 7.1D-01, -5.5D-01, 8.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.390449 14 O s 130 -3.957416 5 C s
322 3.664913 12 H s 188 3.551933 7 C s
372 -3.487111 14 O s 159 3.361237 6 C s
101 -3.033689 4 C s 131 -2.879009 5 C px
133 -2.874312 5 C pz 202 -2.735455 7 C dyz
Vector 257 Occ=0.000000D+00 E= 2.951900D+00
MO Center= -7.0D-02, 1.1D+00, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.971053 5 C px 125 -0.912521 5 C pz
119 -0.711861 5 C px 121 0.669419 5 C pz
112 -0.557840 4 C dxy 115 0.538731 4 C dyz
181 -0.480239 7 C px 210 -0.457937 8 C px
183 0.452764 7 C pz 212 0.431149 8 C pz
Vector 258 Occ=0.000000D+00 E= 2.955555D+00
MO Center= -3.0D-01, 3.9D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.925556 4 C px 96 -0.869950 4 C pz
210 -0.743152 8 C px 212 0.699201 8 C pz
90 -0.660358 4 C px 92 0.619789 4 C pz
206 0.523479 8 C px 208 -0.493308 8 C pz
123 -0.440307 5 C px 125 0.415071 5 C pz
Vector 259 Occ=0.000000D+00 E= 2.981112D+00
MO Center= 5.4D-01, 9.8D-02, 5.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.969765 7 C px 183 -0.917071 7 C pz
239 -0.798200 9 C px 241 0.750869 9 C pz
177 -0.683473 7 C px 179 0.643862 7 C pz
235 0.561348 9 C px 237 -0.527437 9 C pz
227 -0.452391 8 C dxx 232 0.437791 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.994001D+00
MO Center= 2.8D-01, 7.9D-01, 2.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.858731 6 C px 154 -0.806883 6 C pz
210 -0.679819 8 C px 148 -0.634408 6 C px
212 0.636002 8 C pz 150 0.596904 6 C pz
94 -0.548193 4 C px 96 0.514394 4 C pz
239 0.505156 9 C px 241 -0.477048 9 C pz
Vector 261 Occ=0.000000D+00 E= 3.059338D+00
MO Center= 1.7D+00, 8.8D-02, 1.8D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 5.394271 12 H s 184 -3.625266 7 C s
300 3.297565 11 O s 368 -2.790382 14 O s
321 -2.428008 12 H s 130 -2.128861 5 C s
220 2.100238 8 C pz 159 1.984559 6 C s
306 -1.864347 11 O py 218 1.808257 8 C px
Vector 262 Occ=0.000000D+00 E= 3.140374D+00
MO Center= -2.7D-01, 1.0D+00, -3.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.324272 8 C s 126 4.929657 5 C s
389 4.910185 15 H s 215 4.650703 8 C py
242 -4.519257 9 C s 399 -4.271255 16 H s
244 -4.087770 9 C py 14 -4.038439 1 O s
128 -3.585717 5 C py 372 -3.173478 14 O s
Vector 263 Occ=0.000000D+00 E= 3.158194D+00
MO Center= 1.4D-01, 5.8D-01, 9.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 3.514567 13 O s 72 -2.670413 3 O s
275 -2.529088 10 N s 43 2.440661 2 N s
45 -2.354292 2 N py 277 1.991414 10 N py
276 1.969660 10 N px 278 1.903453 10 N pz
249 1.744563 9 C pz 247 1.583613 9 C px
Vector 264 Occ=0.000000D+00 E= 3.195024D+00
MO Center= 1.2D-01, 7.0D-01, 6.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.628114 6 C px 154 -0.593324 6 C pz
257 -0.593843 9 C dxy 181 -0.583387 7 C px
260 0.581995 9 C dyz 218 0.561792 8 C px
102 0.547707 4 C px 183 0.550034 7 C pz
123 -0.531950 5 C px 220 -0.529539 8 C pz
Vector 265 Occ=0.000000D+00 E= 3.223674D+00
MO Center= 5.2D-02, 7.1D-01, -1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.585792 4 C dxy 109 -0.539758 4 C dyz
112 -0.488210 4 C dxy 193 0.466881 7 C dxy
115 0.445873 4 C dyz 196 -0.447956 7 C dyz
251 -0.446470 9 C dxy 134 -0.390123 5 C dxx
139 0.374918 5 C dzz 254 0.356754 9 C dyz
Vector 266 Occ=0.000000D+00 E= 3.264446D+00
MO Center= -3.3D-01, 1.6D-01, -3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.117117 9 C s 97 -6.812038 4 C s
213 -6.398280 8 C s 126 6.073338 5 C s
43 5.104340 2 N s 184 5.056792 7 C s
244 4.138016 9 C py 72 -4.035899 3 O s
155 -3.487698 6 C s 215 -3.303911 8 C py
Vector 267 Occ=0.000000D+00 E= 3.268361D+00
MO Center= 2.6D-01, 7.6D-01, 2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.462464 6 C px 135 0.451498 5 C dxy
154 -0.433793 6 C pz 164 0.431194 6 C dxy
167 -0.430628 6 C dyz 138 -0.384178 5 C dyz
214 -0.377328 8 C px 197 -0.370240 7 C dzz
242 -0.366236 9 C s 100 0.360187 4 C pz
Vector 268 Occ=0.000000D+00 E= 3.309871D+00
MO Center= 6.6D-01, -1.0D+00, 8.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.913762 10 N s 304 -7.473321 11 O s
300 6.498956 11 O s 213 6.047877 8 C s
159 -5.054455 6 C s 72 4.630330 3 O s
339 4.290593 13 O s 242 -4.076556 9 C s
343 -3.733295 13 O s 368 -3.648150 14 O s
Vector 269 Occ=0.000000D+00 E= 3.360587D+00
MO Center= -1.5D-01, -2.3D-02, -1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.420306 2 N s 242 -9.612165 9 C s
68 6.350973 3 O s 368 -6.373909 14 O s
72 -5.546782 3 O s 213 5.220763 8 C s
14 -5.103824 1 O s 275 -4.958348 10 N s
343 4.723268 13 O s 130 -4.511136 5 C s
Vector 270 Occ=0.000000D+00 E= 3.382444D+00
MO Center= -1.2D-01, -1.4D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.191464 11 O s 14 9.018896 1 O s
343 -8.002368 13 O s 10 -7.345338 1 O s
300 -7.374206 11 O s 339 5.883789 13 O s
45 -5.208638 2 N py 72 -5.078149 3 O s
43 -4.924948 2 N s 368 -4.336293 14 O s
Vector 271 Occ=0.000000D+00 E= 3.388765D+00
MO Center= -1.9D-01, -6.2D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.725927 11 O s 14 -10.661703 1 O s
343 -10.010231 13 O s 300 -9.674734 11 O s
72 8.585613 3 O s 45 8.103254 2 N py
10 7.945799 1 O s 339 7.309889 13 O s
276 -6.250775 10 N px 278 -6.246960 10 N pz
Vector 272 Occ=0.000000D+00 E= 3.412029D+00
MO Center= -4.1D-01, -1.7D-01, -4.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.603064 3 O s 43 -7.683743 2 N s
68 -6.818503 3 O s 343 6.266590 13 O s
275 -5.746931 10 N s 97 -5.274649 4 C s
368 -4.916790 14 O s 339 -4.807005 13 O s
242 4.136296 9 C s 188 -4.109567 7 C s
Vector 273 Occ=0.000000D+00 E= 3.422329D+00
MO Center= -4.2D-01, 5.9D-01, -5.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.395271 9 C s 130 -6.761494 5 C s
159 6.178123 6 C s 343 5.581411 13 O s
275 -5.396695 10 N s 339 -5.023133 13 O s
14 -4.939021 1 O s 101 -4.308104 4 C s
10 4.241516 1 O s 190 3.806018 7 C py
Vector 274 Occ=0.000000D+00 E= 3.443896D+00
MO Center= -1.2D-01, 6.6D-01, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.755844 9 C dxy 254 -0.723189 9 C dyz
112 0.699457 4 C dxy 115 -0.662120 4 C dyz
135 0.578176 5 C dxy 260 0.537747 9 C dyz
257 -0.517218 9 C dxy 145 -0.510395 5 C dzz
138 -0.475752 5 C dyz 106 -0.460295 4 C dxy
Vector 275 Occ=0.000000D+00 E= 3.453747D+00
MO Center= -3.2D-01, 1.3D-01, -3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.955325 5 C s 43 4.653130 2 N s
188 3.983403 7 C s 133 -3.821546 5 C pz
159 3.776340 6 C s 131 -3.734036 5 C px
97 -3.677249 4 C s 101 -3.418231 4 C s
14 -3.005595 1 O s 104 2.698284 4 C pz
Vector 276 Occ=0.000000D+00 E= 3.470017D+00
MO Center= -1.2D-01, 1.3D+00, -2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.071569 4 C s 72 3.939102 3 O s
39 3.853733 2 N s 126 -3.747689 5 C s
389 -3.656060 15 H s 93 -2.973004 4 C s
100 2.908448 4 C pz 129 -2.919394 5 C pz
242 -2.898496 9 C s 68 -2.646206 3 O s
Vector 277 Occ=0.000000D+00 E= 3.473156D+00
MO Center= 3.1D-01, 8.2D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.801594 7 C dxy 196 -0.721034 7 C dyz
199 -0.689825 7 C dxy 202 0.589869 7 C dyz
167 0.563543 6 C dyz 164 -0.545259 6 C dxy
214 -0.524140 8 C px 98 -0.466148 4 C px
243 0.463380 9 C px 245 -0.452478 9 C pz
Vector 278 Occ=0.000000D+00 E= 3.498656D+00
MO Center= 4.0D-01, 5.5D-01, 3.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 -0.589084 7 C dzz 192 0.582933 7 C dxx
225 0.525639 8 C dyz 222 -0.520806 8 C dxy
203 0.507060 7 C dzz 198 -0.495413 7 C dxx
231 -0.431732 8 C dyz 250 0.419656 9 C dxx
255 -0.416406 9 C dzz 228 0.411976 8 C dxy
Vector 279 Occ=0.000000D+00 E= 3.509695D+00
MO Center= 3.3D-01, 7.4D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.019605 2 N s 97 -5.527379 4 C s
368 4.311599 14 O s 242 4.034347 9 C s
213 -3.748012 8 C s 184 3.537533 7 C s
155 -3.429994 6 C s 130 -3.272053 5 C s
10 2.740988 1 O s 188 2.550758 7 C s
Vector 280 Occ=0.000000D+00 E= 3.534716D+00
MO Center= 1.2D-01, 7.4D-01, 4.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.098772 9 C s 155 -1.722280 6 C s
275 -1.112512 10 N s 129 0.951196 5 C pz
216 0.840648 8 C pz 99 0.807599 4 C py
100 -0.809744 4 C pz 135 -0.692776 5 C dxy
339 -0.675539 13 O s 202 0.670720 7 C dyz
Vector 281 Occ=0.000000D+00 E= 3.535703D+00
MO Center= 2.6D-01, 5.7D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.403174 9 C s 155 -9.318236 6 C s
275 -6.054514 10 N s 99 4.661798 4 C py
339 -3.719139 13 O s 159 3.500284 6 C s
129 3.461964 5 C pz 127 3.413092 5 C px
151 3.109408 6 C s 238 -2.982411 9 C s
Vector 282 Occ=0.000000D+00 E= 3.588440D+00
MO Center= -1.5D-01, 9.3D-02, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.517976 9 C s 97 -7.250485 4 C s
213 -5.742520 8 C s 244 4.249434 9 C py
100 -3.474647 4 C pz 126 3.293089 5 C s
98 -3.073475 4 C px 155 -3.084728 6 C s
238 -2.861513 9 C s 72 2.179834 3 O s
Vector 283 Occ=0.000000D+00 E= 3.619498D+00
MO Center= 3.4D-01, 9.9D-01, 2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.443853 8 C s 130 4.219498 5 C s
368 -3.921104 14 O s 186 3.378552 7 C py
188 -3.371104 7 C s 126 -2.897981 5 C s
159 -2.821245 6 C s 372 2.761628 14 O s
162 2.746028 6 C pz 155 -2.691716 6 C s
Vector 284 Occ=0.000000D+00 E= 3.632979D+00
MO Center= 1.3D-01, 7.1D-01, 6.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.368530 6 C s 275 -4.932460 10 N s
271 -3.981181 10 N s 126 -3.771018 5 C s
215 -3.700144 8 C py 43 3.587412 2 N s
129 -3.195423 5 C pz 304 3.174930 11 O s
14 -2.936475 1 O s 127 -2.876062 5 C px
Vector 285 Occ=0.000000D+00 E= 3.650987D+00
MO Center= 1.5D-01, 2.5D-01, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.727195 8 C dxx 232 -0.704835 8 C dzz
106 -0.654612 4 C dxy 221 -0.642982 8 C dxx
112 0.635910 4 C dxy 115 -0.629268 4 C dyz
109 0.621469 4 C dyz 226 0.614017 8 C dzz
199 0.551352 7 C dxy 202 -0.513839 7 C dyz
Vector 286 Occ=0.000000D+00 E= 3.658359D+00
MO Center= -1.3D-01, 5.6D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.526823 5 C s 99 7.076138 4 C py
213 4.549674 8 C s 245 -4.297366 9 C pz
243 -3.978740 9 C px 39 3.839098 2 N s
41 -3.747580 2 N py 275 -3.136321 10 N s
343 2.646194 13 O s 98 2.619088 4 C px
Vector 287 Occ=0.000000D+00 E= 3.698914D+00
MO Center= 3.0D-01, 6.4D-01, 2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.226592 8 C pz 126 1.085638 5 C s
186 0.984489 7 C py 184 -0.948432 7 C s
99 -0.910848 4 C py 155 -0.898489 6 C s
242 0.849350 9 C s 215 0.746598 8 C py
164 0.726243 6 C dxy 199 -0.719896 7 C dxy
Vector 288 Occ=0.000000D+00 E= 3.699338D+00
MO Center= 7.8D-02, 2.7D-01, 6.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.939256 5 C s 186 5.162409 7 C py
184 -5.016434 7 C s 99 -4.944028 4 C py
155 -4.785246 6 C s 214 4.666079 8 C px
216 4.450671 8 C pz 242 4.383997 9 C s
215 3.818155 8 C py 245 3.309467 9 C pz
Vector 289 Occ=0.000000D+00 E= 3.707465D+00
MO Center= 2.4D-01, 4.6D-01, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.221736 8 C dxy 231 -1.061965 8 C dyz
222 -0.896602 8 C dxy 225 0.800268 8 C dyz
203 -0.691892 7 C dzz 198 0.661161 7 C dxx
111 -0.576701 4 C dxx 116 0.561155 4 C dzz
141 -0.511588 5 C dxy 105 0.505393 4 C dxx
Vector 290 Occ=0.000000D+00 E= 3.708745D+00
MO Center= 8.8D-01, 4.3D-01, 8.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.917938 10 N s 213 5.597319 8 C s
242 -4.189987 9 C s 184 3.508154 7 C s
304 3.353486 11 O s 97 -3.330932 4 C s
300 -3.159365 11 O s 43 2.922075 2 N s
216 -2.883657 8 C pz 214 -2.806775 8 C px
Vector 291 Occ=0.000000D+00 E= 3.726030D+00
MO Center= -5.1D-02, 8.0D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.914438 9 C dxy 260 -0.817015 9 C dyz
251 -0.658446 9 C dxy 254 0.585460 9 C dyz
116 0.528579 4 C dzz 163 0.513248 6 C dxx
111 -0.496582 4 C dxx 168 -0.487697 6 C dzz
231 0.465225 8 C dyz 112 0.457581 4 C dxy
Vector 292 Occ=0.000000D+00 E= 3.759429D+00
MO Center= -2.9D-02, 7.6D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.825378 6 C dxy 173 -0.825681 6 C dyz
141 -0.740879 5 C dxy 111 -0.732602 4 C dxx
116 0.728860 4 C dzz 156 -0.644476 6 C px
164 -0.632508 6 C dxy 167 0.632612 6 C dyz
144 0.626440 5 C dyz 158 0.612061 6 C pz
Vector 293 Occ=0.000000D+00 E= 3.779337D+00
MO Center= 3.1D-01, 5.3D-01, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.019314 4 C s 126 -14.026446 5 C s
155 13.129128 6 C s 184 -12.646909 7 C s
213 10.877442 8 C s 242 -10.365531 9 C s
244 -8.248258 9 C py 215 7.309755 8 C py
100 5.218028 4 C pz 98 4.901149 4 C px
Vector 294 Occ=0.000000D+00 E= 3.809393D+00
MO Center= 1.5D-01, 5.6D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.721015 4 C s 126 -5.495394 5 C s
213 -4.475888 8 C s 128 3.979249 5 C py
186 -3.476488 7 C py 184 3.171171 7 C s
215 -2.823486 8 C py 155 2.707894 6 C s
339 2.469998 13 O s 98 2.314526 4 C px
Vector 295 Occ=0.000000D+00 E= 3.857830D+00
MO Center= 5.7D-01, 1.2D+00, 4.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.932512 6 C s 184 -11.814198 7 C s
213 10.000597 8 C s 242 -7.916399 9 C s
126 -7.464747 5 C s 97 6.489305 4 C s
215 5.854962 8 C py 187 5.073934 7 C pz
185 4.835653 7 C px 157 -4.599232 6 C py
Vector 296 Occ=0.000000D+00 E= 3.869171D+00
MO Center= 2.6D-01, 8.2D-01, 1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.110519 4 C dyz 112 1.063647 4 C dxy
199 -0.884242 7 C dxy 202 0.827745 7 C dyz
145 -0.714798 5 C dzz 140 0.697149 5 C dxx
174 -0.660001 6 C dzz 261 0.651431 9 C dzz
169 0.642550 6 C dxx 106 -0.616568 4 C dxy
Vector 297 Occ=0.000000D+00 E= 3.873242D+00
MO Center= 2.9D-01, 8.2D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.323777 7 C s 155 -5.294713 6 C s
126 4.815117 5 C s 368 3.621062 14 O s
213 -3.027741 8 C s 275 -2.983869 10 N s
399 2.825603 16 H s 180 -2.690686 7 C s
142 2.421938 5 C dxz 112 2.263660 4 C dxy
Vector 298 Occ=0.000000D+00 E= 3.904581D+00
MO Center= -9.1D-02, -7.5D-01, -2.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.933940 10 N px 270 -0.879676 10 N pz
218 -0.783804 8 C px 36 -0.745697 2 N px
220 0.743652 8 C pz 38 0.703703 2 N pz
264 -0.704012 10 N px 276 0.690024 10 N px
266 0.662164 10 N pz 278 -0.661229 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.911039D+00
MO Center= 5.9D-02, 6.4D-01, 3.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.980166 9 C s 213 -4.390322 8 C s
155 -3.851916 6 C s 97 -3.766265 4 C s
99 3.754349 4 C py 144 -2.586039 5 C dyz
202 -2.498476 7 C dyz 186 2.470190 7 C py
199 -2.450490 7 C dxy 141 -2.416472 5 C dxy
Vector 300 Occ=0.000000D+00 E= 3.928840D+00
MO Center= -5.7D-01, 8.3D-02, -6.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.898478 2 N px 38 -0.844109 2 N pz
260 0.716831 9 C dyz 257 -0.706485 9 C dxy
32 -0.659295 2 N px 268 0.657256 10 N px
34 0.619786 2 N pz 270 -0.619184 10 N pz
98 0.577542 4 C px 100 -0.573151 4 C pz
Vector 301 Occ=0.000000D+00 E= 3.975371D+00
MO Center= 4.9D-01, 3.3D-01, 4.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.544698 8 C s 184 -2.750901 7 C s
97 -2.359075 4 C s 201 -2.205620 7 C dyy
258 1.936650 9 C dxz 43 1.704251 2 N s
187 1.676572 7 C pz 122 1.663536 5 C s
185 1.635713 7 C px 368 -1.625931 14 O s
Vector 302 Occ=0.000000D+00 E= 3.980937D+00
MO Center= 1.9D+00, -7.9D-02, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.877786 7 C dxy 324 -0.850059 12 H px
202 -0.842675 7 C dyz 326 0.801607 12 H pz
218 -0.738271 8 C px 220 0.689030 8 C pz
327 0.584009 12 H px 189 0.563422 7 C px
329 -0.550445 12 H pz 191 -0.538643 7 C pz
Vector 303 Occ=0.000000D+00 E= 4.047424D+00
MO Center= 6.7D-02, 7.6D-01, -1.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.256530 7 C s 213 -3.351970 8 C s
115 -3.069731 4 C dyz 142 -2.733981 5 C dxz
112 -2.565812 4 C dxy 202 -2.493100 7 C dyz
114 2.345345 4 C dyy 155 -2.285069 6 C s
242 2.242655 9 C s 97 -2.189558 4 C s
Vector 304 Occ=0.000000D+00 E= 4.106503D+00
MO Center= -7.3D-01, -1.3D+00, -6.5D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.835980 16 H px 404 -0.785049 16 H pz
405 -0.765498 16 H px 407 0.718048 16 H pz
260 0.689990 9 C dyz 257 -0.686076 9 C dxy
254 -0.593057 9 C dyz 251 0.588818 9 C dxy
218 -0.376638 8 C px 220 0.348878 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.119963D+00
MO Center= -5.8D-01, 2.5D+00, -8.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.856359 15 H px 394 -0.791700 15 H pz
395 -0.731915 15 H px 397 0.676825 15 H pz
135 -0.504964 5 C dxy 144 -0.467036 5 C dyz
127 0.459575 5 C px 141 0.452902 5 C dxy
138 0.424634 5 C dyz 129 -0.333459 5 C pz
Vector 306 Occ=0.000000D+00 E= 4.123021D+00
MO Center= -2.0D-01, 5.4D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.069578 5 C s 155 -7.190867 6 C s
97 -7.150892 4 C s 213 -5.941686 8 C s
184 5.629253 7 C s 257 4.481004 9 C dxy
260 4.237645 9 C dyz 201 -4.088968 7 C dyy
114 3.846334 4 C dyy 231 3.536037 8 C dyz
Vector 307 Occ=0.000000D+00 E= 4.177624D+00
MO Center= 4.7D-01, 3.6D-01, 4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.454035 9 C s 213 -7.835967 8 C s
97 -3.339537 4 C s 216 3.140071 8 C pz
214 2.880310 8 C px 200 2.569867 7 C dxz
244 2.507639 9 C py 339 -2.494413 13 O s
260 -2.294126 9 C dyz 238 -2.226137 9 C s
Vector 308 Occ=0.000000D+00 E= 4.210378D+00
MO Center= -2.8D-02, 1.3D-01, -4.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.625522 7 C s 213 -5.136406 8 C s
231 2.922212 8 C dyz 214 -2.892869 8 C px
216 -2.879989 8 C pz 113 2.834299 4 C dxz
186 -2.825617 7 C py 242 -2.669447 9 C s
228 2.495358 8 C dxy 130 2.417709 5 C s
Vector 309 Occ=0.000000D+00 E= 4.223757D+00
MO Center= 1.5D-01, 8.2D-01, 7.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.042637 9 C s 389 -4.721082 15 H s
97 -4.573262 4 C s 99 3.745260 4 C py
144 -3.454604 5 C dyz 143 3.091227 5 C dyy
122 2.805533 5 C s 141 -2.811993 5 C dxy
126 -2.588214 5 C s 244 2.535237 9 C py
Vector 310 Occ=0.000000D+00 E= 4.293004D+00
MO Center= 2.1D-01, 4.6D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.828975 9 C s 399 5.843400 16 H s
155 -5.203237 6 C s 238 -5.162642 9 C s
259 -4.996079 9 C dyy 151 3.291800 6 C s
122 -3.051967 5 C s 113 2.930481 4 C dxz
97 -2.792321 4 C s 257 -2.766114 9 C dxy
Vector 311 Occ=0.000000D+00 E= 4.318114D+00
MO Center= 2.7D-01, 9.6D-02, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.339170 8 C s 271 -3.701649 10 N s
155 -3.296710 6 C s 126 2.271577 5 C s
372 1.995479 14 O s 275 -1.964139 10 N s
99 1.836600 4 C py 245 -1.818558 9 C pz
184 -1.776157 7 C s 322 -1.704632 12 H s
Vector 312 Occ=0.000000D+00 E= 4.356565D+00
MO Center= -4.7D-01, 8.3D-01, -5.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.895269 4 C s 242 -6.296750 9 C s
155 -3.775429 6 C s 184 3.320898 7 C s
201 -2.035698 7 C dyy 151 1.937931 6 C s
39 -1.648401 2 N s 126 -1.620825 5 C s
116 -1.563184 4 C dzz 260 1.549120 9 C dyz
Vector 313 Occ=0.000000D+00 E= 4.394140D+00
MO Center= 2.4D-01, -2.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 3.115646 7 C dyy 399 -2.880426 16 H s
238 2.859817 9 C s 155 2.844700 6 C s
259 2.573604 9 C dyy 180 2.553666 7 C s
151 -2.446908 6 C s 229 -2.424626 8 C dxz
184 -2.365338 7 C s 275 2.190252 10 N s
Vector 314 Occ=0.000000D+00 E= 4.418730D+00
MO Center= 7.3D-01, 2.0D-01, 7.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.702736 6 C s 242 3.566292 9 C s
126 -3.279853 5 C s 322 -3.036399 12 H s
186 -2.922931 7 C py 213 -2.609610 8 C s
368 2.467728 14 O s 372 2.267176 14 O s
200 -2.163174 7 C dxz 259 -1.969444 9 C dyy
Vector 315 Occ=0.000000D+00 E= 4.478375D+00
MO Center= 3.8D-01, 5.6D-01, 3.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.437048 4 C s 114 -3.634168 4 C dyy
126 -3.600658 5 C s 93 -2.354610 4 C s
244 -2.342951 9 C py 184 -2.272570 7 C s
242 -2.258040 9 C s 144 2.160789 5 C dyz
130 1.978136 5 C s 155 1.967160 6 C s
Vector 316 Occ=0.000000D+00 E= 4.524181D+00
MO Center= 1.3D+00, 4.2D-02, 1.3D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.826143 5 C s 213 -2.831800 8 C s
186 -2.472110 7 C py 159 -2.399712 6 C s
368 2.310003 14 O s 322 -2.227153 12 H s
215 -2.178555 8 C py 101 2.015377 4 C s
188 -1.941159 7 C s 190 -1.922253 7 C py
Vector 317 Occ=0.000000D+00 E= 4.558634D+00
MO Center= 4.8D-01, -4.4D-01, 5.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.959728 4 C s 186 2.775607 7 C py
114 -2.612915 4 C dyy 245 2.477730 9 C pz
214 2.288573 8 C px 215 2.257284 8 C py
216 2.217842 8 C pz 155 -2.162033 6 C s
243 2.172098 9 C px 126 2.123589 5 C s
Vector 318 Occ=0.000000D+00 E= 4.592030D+00
MO Center= -6.8D-01, 5.8D-01, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.793182 9 C s 213 5.299387 8 C s
244 -3.756520 9 C py 215 3.717163 8 C py
97 3.680839 4 C s 257 -3.425724 9 C dxy
260 -3.312352 9 C dyz 99 -3.153424 4 C py
114 -2.921655 4 C dyy 209 -2.882826 8 C s
Vector 319 Occ=0.000000D+00 E= 4.622082D+00
MO Center= -2.2D-01, 2.3D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.794331 4 C py 186 -5.058462 7 C py
245 -4.618983 9 C pz 260 -4.222540 9 C dyz
126 -4.179176 5 C s 128 4.187350 5 C py
257 -4.192336 9 C dxy 243 -4.149290 9 C px
231 -4.128121 8 C dyz 228 -3.833253 8 C dxy
Vector 320 Occ=0.000000D+00 E= 4.765252D+00
MO Center= 6.1D-02, 5.3D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.916918 7 C s 97 -3.391234 4 C s
126 -2.669510 5 C s 389 2.637836 15 H s
368 -2.611791 14 O s 93 2.384619 4 C s
200 2.162649 7 C dxz 201 -1.760365 7 C dyy
39 1.646322 2 N s 43 1.617648 2 N s
Vector 321 Occ=0.000000D+00 E= 4.831560D+00
MO Center= -3.7D-02, 4.2D-01, -8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 4.347500 16 H s 155 4.205916 6 C s
242 -3.698716 9 C s 389 -2.756394 15 H s
144 -2.691268 5 C dyz 257 -2.666395 9 C dxy
259 -2.516390 9 C dyy 141 -2.322001 5 C dxy
260 -2.265629 9 C dyz 271 1.994818 10 N s
Vector 322 Occ=0.000000D+00 E= 4.868713D+00
MO Center= -4.5D-01, -2.2D-01, -4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.626911 9 C s 399 -3.563236 16 H s
259 3.306431 9 C dyy 93 -2.819106 4 C s
209 -2.814383 8 C s 114 -2.638410 4 C dyy
271 2.526976 10 N s 122 2.513653 5 C s
230 -2.521392 8 C dyy 113 -2.497694 4 C dxz
Vector 323 Occ=0.000000D+00 E= 4.943760D+00
MO Center= -1.6D-02, -8.8D-01, 6.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.787832 10 N dxx 284 -0.772689 10 N dzz
48 0.735987 2 N dxy 285 -0.719097 10 N dxx
54 -0.702611 2 N dxy 290 0.698953 10 N dzz
51 -0.634006 2 N dyz 57 0.613784 2 N dyz
231 -0.382826 8 C dyz 228 0.364227 8 C dxy
Vector 324 Occ=0.000000D+00 E= 4.951119D+00
MO Center= -1.7D-01, -2.7D-01, -1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.400225 10 N s 39 4.094037 2 N s
213 2.784486 8 C s 273 -2.449744 10 N py
126 -1.895456 5 C s 230 1.839762 8 C dyy
114 -1.724584 4 C dyy 231 -1.718857 8 C dyz
300 1.691670 11 O s 216 1.609344 8 C pz
Vector 325 Occ=0.000000D+00 E= 4.954711D+00
MO Center= -1.4D+00, 3.5D-01, -1.5D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.125177 2 N dyz 48 1.108249 2 N dxy
57 1.099674 2 N dyz 54 -1.093989 2 N dxy
112 0.779225 4 C dxy 115 -0.698797 4 C dyz
47 0.517560 2 N dxx 53 -0.446866 2 N dxx
52 -0.409684 2 N dzz 58 0.337299 2 N dzz
Vector 326 Occ=0.000000D+00 E= 4.966224D+00
MO Center= -7.2D-01, -2.6D-01, -7.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 -0.772336 2 N dzz 47 0.746023 2 N dxx
283 -0.746464 10 N dyz 280 0.724709 10 N dxy
289 0.702176 10 N dyz 286 -0.684169 10 N dxy
58 0.678299 2 N dzz 53 -0.648756 2 N dxx
111 -0.391009 4 C dxx 116 0.388437 4 C dzz
Vector 327 Occ=0.000000D+00 E= 4.979604D+00
MO Center= 5.2D-01, -1.4D+00, 6.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.210903 10 N dxy 286 -1.107583 10 N dxy
283 -1.066452 10 N dyz 289 0.974440 10 N dyz
228 -0.587672 8 C dxy 231 0.548439 8 C dyz
284 0.479406 10 N dzz 290 -0.419659 10 N dzz
48 0.399636 2 N dxy 54 -0.395155 2 N dxy
Vector 328 Occ=0.000000D+00 E= 5.103742D+00
MO Center= 9.8D-01, -1.8D+00, 1.2D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.838944 11 O px 299 -0.786473 11 O pz
293 -0.684424 11 O px 295 0.642033 11 O pz
336 -0.623199 13 O px 338 0.584827 13 O pz
301 -0.542679 11 O px 303 0.511761 11 O pz
332 0.513014 13 O px 334 -0.481302 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.125312D+00
MO Center= -1.6D+00, 6.4D-01, -1.8D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.828026 1 O px 9 -0.778330 1 O pz
3 -0.676801 1 O px 5 0.636227 1 O pz
65 -0.599379 3 O px 67 0.563084 3 O pz
11 -0.532025 1 O px 13 0.499758 1 O pz
61 0.492105 3 O px 63 -0.462362 3 O pz
Vector 330 Occ=0.000000D+00 E= 5.128620D+00
MO Center= 5.3D-01, -2.0D+00, 7.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.855680 13 O px 338 -0.804976 13 O pz
332 -0.692202 13 O px 334 0.651235 13 O pz
276 -0.623318 10 N px 340 -0.623416 13 O px
297 0.608863 11 O px 342 0.586166 13 O pz
278 0.579629 10 N pz 299 -0.571240 11 O pz
Vector 331 Occ=0.000000D+00 E= 5.137647D+00
MO Center= -1.8D+00, -5.1D-02, -1.9D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.869194 3 O px 67 -0.815120 3 O pz
44 -0.702979 2 N px 61 -0.701304 3 O px
63 0.657955 3 O pz 46 0.649707 2 N pz
69 -0.634969 3 O px 71 0.595200 3 O pz
7 0.588521 1 O px 9 -0.561220 1 O pz
Vector 332 Occ=0.000000D+00 E= 5.139781D+00
MO Center= -4.6D-01, 1.7D+00, -6.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 2.376863 9 C dxy 260 2.293958 9 C dyz
184 2.153986 7 C s 271 -2.118129 10 N s
126 2.072952 5 C s 113 -1.920108 4 C dxz
201 -1.895121 7 C dyy 231 1.776698 8 C dyz
228 1.704407 8 C dxy 180 -1.665000 7 C s
Vector 333 Occ=0.000000D+00 E= 5.153875D+00
MO Center= -5.5D-01, -8.7D-01, -5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.592519 9 C s 155 -2.824453 6 C s
188 -2.379964 7 C s 133 2.341136 5 C pz
131 2.192213 5 C px 130 2.178384 5 C s
231 2.171205 8 C dyz 184 2.078323 7 C s
159 -2.011969 6 C s 257 2.019457 9 C dxy
Vector 334 Occ=0.000000D+00 E= 5.183365D+00
MO Center= 1.9D+00, 6.6D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.135470 14 O px 367 -1.070091 14 O pz
189 -0.941968 7 C px 361 -0.903743 14 O px
191 0.890770 7 C pz 363 0.851799 14 O pz
369 -0.847213 14 O px 371 0.798609 14 O pz
218 0.773296 8 C px 220 -0.731423 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.208004D+00
MO Center= 8.3D-02, -1.6D+00, 2.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -2.670217 13 O s 275 2.493411 10 N s
184 1.925093 7 C s 277 -1.672085 10 N py
399 1.618067 16 H s 242 1.572635 9 C s
215 -1.320384 8 C py 230 1.311096 8 C dyy
271 -1.297625 10 N s 240 1.193770 9 C py
Vector 336 Occ=0.000000D+00 E= 5.221716D+00
MO Center= -1.2D+00, 1.1D-01, -1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 4.167847 2 N py 159 -4.146219 6 C s
130 4.080166 5 C s 72 3.842077 3 O s
188 -3.812583 7 C s 101 3.457884 4 C s
14 -3.297274 1 O s 131 3.291947 5 C px
133 3.234437 5 C pz 132 2.820712 5 C py
Vector 337 Occ=0.000000D+00 E= 5.246342D+00
MO Center= 1.3D+00, -1.4D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.971706 5 C s 304 4.858655 11 O s
275 -4.210556 10 N s 188 -3.787211 7 C s
190 -3.255159 7 C py 101 3.188285 4 C s
162 3.080918 6 C pz 133 2.873878 5 C pz
131 2.855922 5 C px 278 -2.752189 10 N pz
Vector 338 Occ=0.000000D+00 E= 5.249555D+00
MO Center= -1.8D+00, 4.9D-01, -2.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.849011 2 N s 72 -2.367361 3 O s
14 -2.050230 1 O s 113 1.952496 4 C dxz
39 -1.739434 2 N s 275 -1.710925 10 N s
343 1.621145 13 O s 55 -1.437167 2 N dxz
46 -1.378611 2 N pz 44 -1.308837 2 N px
Vector 339 Occ=0.000000D+00 E= 5.321575D+00
MO Center= 5.8D-02, 8.0D-01, -1.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -2.308535 4 C py 39 2.119242 2 N s
182 2.117028 7 C py 115 -2.009369 4 C dyz
112 -1.906227 4 C dxy 154 -1.796849 6 C pz
202 -1.705984 7 C dyz 123 -1.676167 5 C px
125 -1.673554 5 C pz 152 -1.589013 6 C px
Vector 340 Occ=0.000000D+00 E= 5.391616D+00
MO Center= -6.7D-01, 1.5D-02, -7.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.895969 2 N s 242 -5.976244 9 C s
126 -5.293664 5 C s 271 4.966694 10 N s
155 4.383036 6 C s 114 -4.005392 4 C dyy
184 -3.834493 7 C s 97 3.468543 4 C s
93 -3.270804 4 C s 238 2.909005 9 C s
Vector 341 Occ=0.000000D+00 E= 5.512510D+00
MO Center= -4.2D-02, -7.2D-01, 2.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.520216 10 N s 39 -7.027358 2 N s
215 5.014964 8 C py 184 -3.353494 7 C s
100 -2.531816 4 C pz 98 -2.514456 4 C px
267 -2.493736 10 N s 209 -2.395323 8 C s
273 2.320536 10 N py 126 2.124903 5 C s
Vector 342 Occ=0.000000D+00 E= 5.597648D+00
MO Center= -8.2D-01, -1.8D-01, -8.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.082811 4 C dyy 242 -1.852265 9 C s
273 1.740859 10 N py 231 1.643160 8 C dyz
289 -1.589268 10 N dyz 215 1.531402 8 C py
56 -1.512374 2 N dyy 228 1.519725 8 C dxy
42 1.436628 2 N pz 97 1.436993 4 C s
Vector 343 Occ=0.000000D+00 E= 5.653386D+00
MO Center= 2.1D-01, -8.7D-01, 3.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 2.465578 10 N dyz 286 2.383657 10 N dxy
215 -2.042012 8 C py 229 -2.026216 8 C dxz
230 1.814329 8 C dyy 184 1.440872 7 C s
115 -1.392874 4 C dyz 273 -1.374570 10 N py
274 1.370263 10 N pz 126 -1.261746 5 C s
Vector 344 Occ=0.000000D+00 E= 5.674998D+00
MO Center= -2.0D-01, -7.6D-01, -1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.435157 4 C dyz 112 2.364267 4 C dxy
57 2.107738 2 N dyz 273 -1.892000 10 N py
288 -1.890257 10 N dyy 228 -1.875094 8 C dxy
54 1.840798 2 N dxy 287 1.839722 10 N dxz
231 -1.673432 8 C dyz 229 1.643911 8 C dxz
Vector 345 Occ=0.000000D+00 E= 5.796094D+00
MO Center= -6.2D-01, -2.3D-01, -6.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.846351 4 C dyz 112 3.716295 4 C dxy
242 -3.726541 9 C s 238 3.040130 9 C s
57 2.972961 2 N dyz 54 2.761964 2 N dxy
259 2.727810 9 C dyy 257 2.683260 9 C dxy
228 2.532214 8 C dxy 260 2.493916 9 C dyz
Vector 346 Occ=0.000000D+00 E= 6.024634D+00
MO Center= 1.7D+00, 4.3D-01, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.722116 6 C s 322 2.074481 12 H s
130 -1.940201 5 C s 372 -1.946514 14 O s
216 -1.808979 8 C pz 188 1.752192 7 C s
229 1.726242 8 C dxz 242 -1.732478 9 C s
213 1.696768 8 C s 214 -1.679464 8 C px
Vector 347 Occ=0.000000D+00 E= 6.240927D+00
MO Center= 1.6D+00, -5.4D-01, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.845207 10 N s 213 1.727211 8 C s
215 1.471146 8 C py 130 1.437157 5 C s
322 -1.166126 12 H s 200 -1.141500 7 C dxz
267 -1.117718 10 N s 186 1.037803 7 C py
299 -1.013671 11 O pz 366 1.014314 14 O py
Vector 348 Occ=0.000000D+00 E= 6.382428D+00
MO Center= 1.3D+00, -7.0D-01, 1.4D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 2.900171 8 C dyz 228 2.669489 8 C dxy
201 -2.591067 7 C dyy 155 -2.404453 6 C s
184 1.793658 7 C s 229 1.778129 8 C dxz
126 1.582158 5 C s 213 -1.514033 8 C s
97 -1.480321 4 C s 242 1.366114 9 C s
Vector 349 Occ=0.000000D+00 E= 6.417925D+00
MO Center= -1.6D+00, 6.2D-01, -1.8D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.268526 4 C dyy 56 -2.348753 2 N dyy
213 -2.289527 8 C s 126 2.134602 5 C s
155 -2.095759 6 C s 122 -1.910263 5 C s
184 1.902887 7 C s 238 -1.832909 9 C s
201 -1.708321 7 C dyy 231 1.600462 8 C dyz
Vector 350 Occ=0.000000D+00 E= 6.494249D+00
MO Center= 4.0D-01, -1.8D+00, 6.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 1.597186 13 O py 184 1.585364 7 C s
269 1.536541 10 N py 343 1.423687 13 O s
288 -1.228549 10 N dyy 356 1.185503 13 O dyy
214 -1.087843 8 C px 229 1.076391 8 C dxz
268 1.070606 10 N px 216 -1.063417 8 C pz
Vector 351 Occ=0.000000D+00 E= 6.522591D+00
MO Center= -1.6D+00, 1.5D-01, -1.8D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.312919 2 N py 99 -1.797343 4 C py
242 -1.592223 9 C s 57 -1.568053 2 N dyz
41 1.529698 2 N py 14 -1.482904 1 O s
54 -1.483447 2 N dxy 66 1.371699 3 O py
72 1.339619 3 O s 8 1.281661 1 O py
Vector 352 Occ=0.000000D+00 E= 6.839151D+00
MO Center= -2.1D+00, 7.1D-01, -2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.674308 1 O dyz 77 -0.660437 3 O dxy
19 -0.611114 1 O dxy 18 -0.585258 1 O dxx
80 0.534655 3 O dyz 23 0.525652 1 O dzz
81 -0.507989 3 O dzz 76 0.452381 3 O dxx
28 -0.314294 1 O dyz 83 0.303359 3 O dxy
Vector 353 Occ=0.000000D+00 E= 6.843936D+00
MO Center= 5.9D-01, -2.6D+00, 8.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.856845 13 O dzz 347 0.806195 13 O dxx
348 -0.633406 13 O dxy 351 0.445568 13 O dyz
358 0.423622 13 O dzz 353 -0.398741 13 O dxx
354 0.312746 13 O dxy 312 -0.303315 11 O dyz
309 0.288625 11 O dxy 357 -0.219968 13 O dyz
Vector 354 Occ=0.000000D+00 E= 6.860521D+00
MO Center= -1.9D+00, 4.3D-01, -2.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -0.679427 3 O dzz 76 0.651312 3 O dxx
18 0.619059 1 O dxx 23 -0.596256 1 O dzz
77 -0.372132 3 O dxy 87 0.338169 3 O dzz
82 -0.321645 3 O dxx 24 -0.309099 1 O dxx
22 -0.294898 1 O dyz 29 0.295513 1 O dzz
Vector 355 Occ=0.000000D+00 E= 6.867817D+00
MO Center= 1.5D+00, -1.2D+00, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.161048 11 O dxy 312 -1.081571 11 O dyz
377 0.620011 14 O dxy 315 -0.592065 11 O dxy
380 -0.581124 14 O dyz 318 0.554502 11 O dyz
348 0.341553 13 O dxy 383 -0.312677 14 O dxy
351 -0.294386 13 O dyz 386 0.291320 14 O dyz
Vector 356 Occ=0.000000D+00 E= 6.941593D+00
MO Center= 3.1D-01, -2.5D+00, 5.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.204509 9 C s 97 2.129944 4 C s
275 -1.667064 10 N s 349 1.603814 13 O dxz
215 -0.931451 8 C py 300 -0.876449 11 O s
213 0.868271 8 C s 99 -0.861700 4 C py
244 -0.862034 9 C py 355 -0.858565 13 O dxz
Vector 357 Occ=0.000000D+00 E= 6.961255D+00
MO Center= -2.2D+00, 6.0D-01, -2.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.460909 2 N s 97 -1.570610 4 C s
213 -1.249762 8 C s 78 -1.238743 3 O dxz
20 -1.186486 1 O dxz 39 0.798902 2 N s
188 -0.754299 7 C s 216 0.738348 8 C pz
100 0.732257 4 C pz 130 0.730613 5 C s
Vector 358 Occ=0.000000D+00 E= 6.994715D+00
MO Center= -1.9D+00, 4.3D-01, -2.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.858213 9 C s 99 2.849982 4 C py
213 -2.806681 8 C s 41 -2.175350 2 N py
97 -2.145216 4 C s 244 1.773276 9 C py
216 1.480029 8 C pz 214 1.369254 8 C px
10 1.237992 1 O s 68 -1.221295 3 O s
Vector 359 Occ=0.000000D+00 E= 7.018918D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.853776 13 O dxy 351 -0.824916 13 O dyz
308 0.768405 11 O dxx 313 -0.769207 11 O dzz
354 -0.589156 13 O dxy 357 0.569680 13 O dyz
314 -0.522027 11 O dxx 319 0.523508 11 O dzz
285 -0.320639 10 N dxx 290 0.298128 10 N dzz
Vector 360 Occ=0.000000D+00 E= 7.037853D+00
MO Center= -2.2D+00, 6.9D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.843636 1 O dxy 80 -0.754382 3 O dyz
77 0.716101 3 O dxy 22 -0.710760 1 O dyz
25 -0.608138 1 O dxy 54 -0.584912 2 N dxy
57 0.547196 2 N dyz 86 0.545964 3 O dyz
83 -0.520455 3 O dxy 28 0.514365 1 O dyz
Vector 361 Occ=0.000000D+00 E= 7.057365D+00
MO Center= 1.1D+00, -2.2D+00, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 -0.867391 13 O dyz 348 0.836282 13 O dxy
308 -0.606294 11 O dxx 313 0.603370 11 O dzz
357 0.583185 13 O dyz 354 -0.562398 13 O dxy
347 0.484855 13 O dxx 314 0.407018 11 O dxx
319 -0.404086 11 O dzz 352 -0.405902 13 O dzz
Vector 362 Occ=0.000000D+00 E= 7.074651D+00
MO Center= 7.5D-01, 6.5D-01, 7.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.835202 14 O dxx 381 -0.831557 14 O dzz
77 0.565544 3 O dxy 80 -0.554180 3 O dyz
382 -0.549485 14 O dxx 387 0.547387 14 O dzz
19 -0.509389 1 O dxy 22 0.463165 1 O dyz
83 -0.388486 3 O dxy 86 0.380998 3 O dyz
Vector 363 Occ=0.000000D+00 E= 7.076540D+00
MO Center= -9.1D-01, 6.0D-01, -1.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.824756 1 O dxy 77 -0.804905 3 O dxy
80 0.789280 3 O dyz 22 -0.743489 1 O dyz
25 -0.562163 1 O dxy 83 0.547309 3 O dxy
86 -0.536579 3 O dyz 376 0.537109 14 O dxx
381 -0.531826 14 O dzz 28 0.506841 1 O dyz
Vector 364 Occ=0.000000D+00 E= 7.124557D+00
MO Center= 1.9D+00, -5.7D-02, 2.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.216734 14 O dxy 380 -1.145786 14 O dyz
383 -0.826365 14 O dxy 386 0.778658 14 O dyz
309 -0.706860 11 O dxy 312 0.662845 11 O dyz
315 0.464217 11 O dxy 318 -0.432310 11 O dyz
199 0.327334 7 C dxy 202 -0.296934 7 C dyz
Vector 365 Occ=0.000000D+00 E= 7.155182D+00
MO Center= -2.0D+00, 5.4D-01, -2.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.345555 8 C s 41 -0.911932 2 N py
21 0.709597 1 O dyy 79 -0.699507 3 O dyy
242 -0.681052 9 C s 27 -0.516089 1 O dyy
85 0.505608 3 O dyy 68 -0.481799 3 O s
10 0.461723 1 O s 20 -0.456510 1 O dxz
Vector 366 Occ=0.000000D+00 E= 7.189163D+00
MO Center= 9.4D-01, -2.0D+00, 1.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.455679 9 C s 97 2.256521 4 C s
155 1.885184 6 C s 126 -1.372123 5 C s
244 -1.354979 9 C py 184 -1.299595 7 C s
271 1.226135 10 N s 215 1.205532 8 C py
300 0.902782 11 O s 231 -0.815124 8 C dyz
Vector 367 Occ=0.000000D+00 E= 7.262224D+00
MO Center= 1.3D+00, -1.4D+00, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.662514 10 N s 215 1.838868 8 C py
300 -1.598524 11 O s 184 -1.283791 7 C s
230 -1.106318 8 C dyy 186 1.052445 7 C py
310 1.006504 11 O dxz 273 0.982912 10 N py
231 0.956226 8 C dyz 302 -0.888074 11 O py
Vector 368 Occ=0.000000D+00 E= 7.324865D+00
MO Center= -1.5D+00, 2.6D-01, -1.6D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.955379 2 N s 126 -2.294261 5 C s
100 2.253223 4 C pz 98 2.158749 4 C px
242 -1.973493 9 C s 155 1.809002 6 C s
42 1.761125 2 N pz 43 1.737755 2 N s
40 1.645057 2 N px 245 -1.161116 9 C pz
Vector 369 Occ=0.000000D+00 E= 7.367015D+00
MO Center= 1.0D+00, -1.3D+00, 1.2D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.329938 10 N s 215 3.172016 8 C py
275 2.789642 10 N s 39 -2.703009 2 N s
184 -1.910826 7 C s 213 -1.734540 8 C s
273 1.705248 10 N py 97 1.609966 4 C s
244 -1.396243 9 C py 300 1.370546 11 O s
Vector 370 Occ=0.000000D+00 E= 7.477819D+00
MO Center= 1.2D+00, -6.6D-01, 1.3D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.973831 14 O s 271 -3.729403 10 N s
155 -2.808778 6 C s 339 2.095861 13 O s
321 -1.888612 12 H s 187 -1.871238 7 C pz
370 -1.657131 14 O py 186 1.642836 7 C py
185 -1.615043 7 C px 216 1.516493 8 C pz
Vector 371 Occ=0.000000D+00 E= 7.493249D+00
MO Center= 1.5D+00, -5.6D-01, 1.6D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.941961 14 O s 187 -2.243940 7 C pz
273 -2.105185 10 N py 185 -2.074132 7 C px
300 -2.074499 11 O s 180 -2.022350 7 C s
215 -2.003420 8 C py 339 -2.011424 13 O s
242 1.910014 9 C s 216 1.805719 8 C pz
Vector 372 Occ=0.000000D+00 E= 7.519871D+00
MO Center= -1.6D+00, 5.9D-01, -1.8D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.074865 14 O s 68 -2.967965 3 O s
242 2.944386 9 C s 43 -2.828524 2 N s
10 -2.792741 1 O s 155 -1.756179 6 C s
126 1.619386 5 C s 70 -1.598582 3 O py
35 1.577739 2 N s 12 1.528601 1 O py
Vector 373 Occ=0.000000D+00 E= 7.548025D+00
MO Center= -3.0D-01, -8.1D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.734474 3 O s 41 3.592614 2 N py
300 3.483600 11 O s 339 -3.285183 13 O s
10 -3.241142 1 O s 99 -3.217795 4 C py
214 2.635988 8 C px 216 2.608071 8 C pz
186 2.350263 7 C py 272 -2.340436 10 N px
Vector 374 Occ=0.000000D+00 E= 7.567566D+00
MO Center= -4.6D-01, -5.2D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.796903 9 C s 10 4.105459 1 O s
41 -4.104366 2 N py 300 3.721824 11 O s
339 -3.698991 13 O s 99 3.453214 4 C py
68 -3.432750 3 O s 216 3.015394 8 C pz
214 2.885677 8 C px 273 -2.894100 10 N py
Vector 375 Occ=0.000000D+00 E= 7.658256D+00
MO Center= 1.7D+00, -5.9D-01, 1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.144140 13 O s 275 3.014427 10 N s
273 2.440787 10 N py 242 -2.371120 9 C s
130 -2.237531 5 C s 216 -2.110064 8 C pz
214 -1.950721 8 C px 188 1.875563 7 C s
300 -1.827834 11 O s 190 1.780012 7 C py
Vector 376 Occ=0.000000D+00 E= 7.720318D+00
MO Center= 2.0D+00, 6.2D-01, 2.1D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 2.641630 12 H s 215 -2.329331 8 C py
328 2.196740 12 H py 372 2.175732 14 O s
186 -2.051576 7 C py 213 -1.946472 8 C s
370 1.777063 14 O py 185 -1.413773 7 C px
187 -1.304258 7 C pz 371 -1.269041 14 O pz
Vector 377 Occ=0.000000D+00 E= 8.748689D+00
MO Center= -1.6D-02, 6.4D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.785943 4 C s 238 3.713399 9 C s
122 3.316061 5 C s 43 -2.940507 2 N s
213 2.841969 8 C s 93 2.823509 4 C s
151 2.750524 6 C s 180 2.339451 7 C s
242 2.229436 9 C s 209 2.215960 8 C s
Vector 378 Occ=0.000000D+00 E= 8.823069D+00
MO Center= 1.9D-01, 7.7D-01, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.402640 6 C s 238 -4.101396 9 C s
184 3.507681 7 C s 97 -3.179838 4 C s
126 3.026503 5 C s 213 -2.797919 8 C s
180 2.223459 7 C s 122 1.928746 5 C s
93 -1.790446 4 C s 250 1.679312 9 C dxx
Vector 379 Occ=0.000000D+00 E= 8.869531D+00
MO Center= 3.5D-01, 4.4D-01, 3.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.750111 8 C s 209 3.973546 8 C s
180 3.482676 7 C s 275 -3.029693 10 N s
122 -2.987324 5 C s 97 -2.925369 4 C s
184 2.927491 7 C s 93 -2.511384 4 C s
43 2.186684 2 N s 221 -2.001733 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.037844D+00
MO Center= 1.4D-01, 7.1D-01, 8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.301604 4 C s 184 5.809361 7 C s
155 -3.729778 6 C s 93 3.385259 4 C s
213 -3.351378 8 C s 180 3.062169 7 C s
151 -2.492309 6 C s 242 -2.458318 9 C s
43 -2.442392 2 N s 116 -2.010218 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.044013D+00
MO Center= 1.4D-01, 4.9D-01, 9.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.797151 8 C s 242 -5.162826 9 C s
126 4.132687 5 C s 122 3.278748 5 C s
184 -2.998264 7 C s 209 2.842906 8 C s
155 -2.729613 6 C s 238 -2.730028 9 C s
159 2.679241 6 C s 188 2.600715 7 C s
Vector 382 Occ=0.000000D+00 E= 9.180115D+00
MO Center= 1.0D-01, 1.1D+00, 8.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.773363 6 C s 126 -7.158177 5 C s
97 6.976579 4 C s 242 -6.394265 9 C s
184 -5.921390 7 C s 213 5.479420 8 C s
151 3.233521 6 C s 122 -2.614744 5 C s
238 -2.332037 9 C s 130 2.254720 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282466D+01
MO Center= -1.2D+00, 1.0D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.578875 2 N s 35 5.938834 2 N s
271 -3.681599 10 N s 267 -3.237603 10 N s
47 -2.845340 2 N dxx 52 -2.845215 2 N dzz
50 -2.815906 2 N dyy 56 -2.355194 2 N dyy
53 -2.341403 2 N dxx 58 -2.338679 2 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284690D+01
MO Center= 3.3D-01, -1.2D+00, 4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.881085 10 N s 267 5.841785 10 N s
39 3.492172 2 N s 35 3.256906 2 N s
279 -2.838220 10 N dxx 282 -2.834273 10 N dyy
284 -2.838144 10 N dzz 285 -2.427739 10 N dxx
290 -2.425690 10 N dzz 288 -2.388183 10 N dyy
Vector 385 Occ=0.000000D+00 E= 1.790979D+01
MO Center= 1.4D+00, -1.5D+00, 1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.460144 10 N s 296 5.048079 11 O s
300 4.630305 11 O s 335 4.263334 13 O s
304 -4.127972 11 O s 339 4.049719 13 O s
364 -3.665661 14 O s 343 -3.352424 13 O s
159 -3.259043 6 C s 368 -3.271235 14 O s
Vector 386 Occ=0.000000D+00 E= 1.794404D+01
MO Center= -2.2D+00, 6.8D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.677007 2 N s 6 5.377748 1 O s
64 5.261828 3 O s 10 5.165161 1 O s
68 5.151223 3 O s 130 -4.950013 5 C s
14 -4.783856 1 O s 72 -4.579492 3 O s
159 4.142747 6 C s 133 -3.948329 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.797210D+01
MO Center= 1.6D+00, -2.9D-01, 1.7D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 6.253310 14 O s 368 6.002357 14 O s
275 4.678246 10 N s 339 3.954143 13 O s
335 3.908187 13 O s 343 -3.917713 13 O s
376 -2.773726 14 O dxx 381 -2.772394 14 O dzz
379 -2.750912 14 O dyy 382 -2.384406 14 O dxx
Vector 388 Occ=0.000000D+00 E= 1.812104D+01
MO Center= -2.1D+00, 5.1D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.326008 1 O s 72 -7.295788 3 O s
68 6.061761 3 O s 10 -5.898260 1 O s
45 -5.865746 2 N py 64 5.192666 3 O s
6 -5.047081 1 O s 76 -2.348733 3 O dxx
79 -2.351654 3 O dyy 81 -2.348189 3 O dzz
Vector 389 Occ=0.000000D+00 E= 1.815708D+01
MO Center= 1.3D+00, -1.9D+00, 1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.049901 11 O s 343 -7.039162 13 O s
300 -6.629816 11 O s 339 5.616937 13 O s
296 -5.294063 11 O s 335 4.489301 13 O s
276 -3.904117 10 N px 278 -3.873242 10 N pz
277 -2.957462 10 N py 308 2.431341 11 O dxx
Vector 390 Occ=0.000000D+00 E= 3.501458D+01
MO Center= 2.4D-01, 1.1D+00, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.759482 6 C s 151 4.407250 6 C s
147 -3.045745 6 C s 97 2.974740 4 C s
238 2.836141 9 C s 213 2.807708 8 C s
122 2.785728 5 C s 242 2.746122 9 C s
43 -2.484421 2 N s 130 2.152053 5 C s
Vector 391 Occ=0.000000D+00 E= 3.591610D+01
MO Center= -7.5D-03, 1.1D+00, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.987949 5 C s 155 -5.216795 6 C s
213 4.348000 8 C s 122 4.262570 5 C s
159 3.337413 6 C s 118 -3.145275 5 C s
188 3.094616 7 C s 130 -3.050257 5 C s
242 -2.984835 9 C s 275 -2.543917 10 N s
Vector 392 Occ=0.000000D+00 E= 3.605999D+01
MO Center= 3.8D-01, 9.6D-01, 3.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.880568 4 C s 184 5.417943 7 C s
126 -5.025080 5 C s 180 3.902678 7 C s
176 -3.070671 7 C s 122 -2.915975 5 C s
118 2.491195 5 C s 213 2.420577 8 C s
209 2.207297 8 C s 198 -2.148917 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.623511D+01
MO Center= 3.9D-01, 3.6D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.642002 7 C s 213 -6.653452 8 C s
97 -4.941291 4 C s 238 -4.146844 9 C s
151 3.193667 6 C s 180 3.170327 7 C s
176 -2.786628 7 C s 242 2.573554 9 C s
126 2.392389 5 C s 201 -2.291052 7 C dyy
Vector 394 Occ=0.000000D+00 E= 3.633098D+01
MO Center= -1.8D-01, 1.3D-01, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.681393 4 C s 213 -6.839093 8 C s
93 4.120572 4 C s 209 -3.765896 8 C s
43 -3.671873 2 N s 89 -3.409757 4 C s
205 3.113606 8 C s 230 2.671026 8 C dyy
111 -2.551530 4 C dxx 116 -2.563829 4 C dzz
Vector 395 Occ=0.000000D+00 E= 3.661422D+01
MO Center= 6.8D-02, 4.4D-01, 3.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 5.105905 9 C s 184 5.005831 7 C s
242 4.861651 9 C s 155 -4.379516 6 C s
213 -4.015846 8 C s 97 -3.942481 4 C s
126 3.741795 5 C s 151 -3.731739 6 C s
234 -3.090636 9 C s 147 2.271782 6 C s
Vector 396 Occ=0.000000D+00 E= 5.102756D+01
MO Center= -7.3D-01, -2.8D-01, -7.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.626362 2 N s 271 -5.160608 10 N s
35 4.252807 2 N s 31 -3.519709 2 N s
267 -3.365305 10 N s 263 2.798709 10 N s
53 -2.188022 2 N dxx 58 -2.185955 2 N dzz
30 2.072849 2 N s 47 -2.071607 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.126141D+01
MO Center= -9.9D-02, -8.3D-01, -2.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.893780 10 N s 39 5.272037 2 N s
267 4.199604 10 N s 263 -3.536853 10 N s
35 3.396022 2 N s 31 -2.810368 2 N s
285 -2.263227 10 N dxx 290 -2.264550 10 N dzz
288 -2.215821 10 N dyy 262 2.076593 10 N s
Vector 398 Occ=0.000000D+00 E= 6.766686D+01
MO Center= 1.4D+00, -1.5D+00, 1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.331981 10 N s 300 4.789556 11 O s
304 -4.548762 11 O s 339 4.116808 13 O s
343 -3.664872 13 O s 159 -3.573351 6 C s
296 3.529427 11 O s 368 -3.090634 14 O s
335 2.964024 13 O s 292 -2.941895 11 O s
Vector 399 Occ=0.000000D+00 E= 6.780015D+01
MO Center= -2.2D+00, 6.6D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.769501 2 N s 130 -5.692009 5 C s
68 5.281054 3 O s 10 5.217951 1 O s
14 -5.188467 1 O s 72 -5.072723 3 O s
159 4.785860 6 C s 188 4.554849 7 C s
133 -4.516004 5 C pz 131 -4.376296 5 C px
Vector 400 Occ=0.000000D+00 E= 6.795596D+01
MO Center= 1.5D+00, -4.4D-01, 1.6D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.971204 14 O s 343 -5.137244 13 O s
275 4.923692 10 N s 339 4.529110 13 O s
364 4.189245 14 O s 360 -3.558844 14 O s
335 2.943330 13 O s 331 -2.515779 13 O s
359 2.206002 14 O s 382 -2.165262 14 O dxx
Vector 401 Occ=0.000000D+00 E= 6.841312D+01
MO Center= -2.1D+00, 5.0D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.332425 1 O s 72 -8.233500 3 O s
45 -6.751290 2 N py 68 6.255751 3 O s
10 -6.137404 1 O s 64 3.570849 3 O s
6 -3.501840 1 O s 60 -3.100899 3 O s
2 3.043957 1 O s 82 -1.979093 3 O dxx
Vector 402 Occ=0.000000D+00 E= 6.867070D+01
MO Center= 1.4D+00, -1.7D+00, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.214226 11 O s 343 -7.510612 13 O s
300 -7.081660 11 O s 339 5.449235 13 O s
276 -4.448337 10 N px 278 -4.427873 10 N pz
296 -3.701951 11 O s 292 3.282877 11 O s
277 -3.218096 10 N py 368 -2.905498 14 O s
center of mass
--------------
x = 0.00007673 y = -0.05362563 z = 0.00524690
moments of inertia (a.u.)
------------------
3060.653794935754 439.322063264251 -1467.026282070646
439.322063264251 2958.013993163380 605.374899331687
-1467.026282070646 605.374899331687 2782.624867944096
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.311293 -0.458324 -0.458324 0.605355
1 0 1 0 -1.263281 1.343802 1.343802 -3.950885
1 0 0 1 -0.211261 -0.618656 -0.618656 1.026051
2 2 0 0 -69.380496 -374.743987 -374.743987 680.107477
2 1 1 0 -1.017951 110.253414 110.253414 -221.524779
2 1 0 1 -14.504659 -379.468939 -379.468939 744.433219
2 0 2 0 -80.224620 -409.608601 -409.608601 738.992581
2 0 1 1 1.267931 153.808691 153.808691 -306.349450
2 0 0 2 -71.205568 -446.083432 -446.083432 820.961295
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.040387 3.308525 -4.613328 0.002791 0.007634 0.002248
2 N -3.388171 1.250246 -3.723373 -0.004121 0.001855 -0.004534
3 O -4.217094 -0.819331 -4.407152 0.008409 -0.003285 0.009247
4 C -1.516293 1.228352 -1.730935 -0.008426 -0.002282 -0.008802
5 C -0.464069 3.546735 -0.831439 0.006045 0.003412 0.006071
6 C 1.332594 3.721089 1.063166 0.003105 -0.000922 0.003430
7 C 2.070646 1.359886 2.071316 -0.001215 -0.009844 -0.000407
8 C 1.048003 -1.014692 1.213154 0.009395 -0.011721 0.011264
9 C -0.792025 -1.057213 -0.740386 -0.009829 0.001967 -0.010597
10 N 1.833753 -3.326973 2.268605 -0.006403 0.014030 -0.008518
11 O 3.480312 -3.238979 4.013598 0.005384 0.011710 0.004721
12 H 4.013880 -0.392853 4.302545 -0.010389 0.018156 -0.012792
13 O 0.983014 -5.385866 1.561048 0.000677 -0.008046 0.001603
14 O 3.820653 1.377684 3.926663 0.011221 -0.019396 0.013816
15 H -1.258134 5.167755 -1.827618 -0.006587 -0.002461 -0.006767
16 H -1.554586 -2.829897 -1.381386 -0.000058 -0.000807 0.000019
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 82.47 |
----------------------------------------
| WALL | 0.04 | 82.61 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -716.12190986 -6.1D-03 0.04802 0.01277 0.06398 0.32905 6399.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23582 0.00509
2 Stretch 2 3 1.23400 -0.00278
3 Stretch 2 4 1.44672 -0.00987
4 Stretch 4 5 1.42889 0.00376
5 Stretch 4 9 1.37276 0.00175
6 Stretch 5 6 1.38478 0.00752
7 Stretch 5 15 1.09101 0.00387
8 Stretch 6 7 1.41364 0.00104
9 Stretch 7 8 1.44155 -0.01927
10 Stretch 7 14 1.34968 0.01761
11 Stretch 8 9 1.42031 0.00996
12 Stretch 8 10 1.40785 -0.04027
13 Stretch 9 16 1.07604 0.00072
14 Stretch 10 11 1.27045 -0.00820
15 Stretch 10 13 1.23690 0.00635
16 Stretch 11 12 1.53995 0.01458
17 Bend 1 2 3 124.83292 0.00796
18 Bend 1 2 4 118.42470 -0.00035
19 Bend 2 4 5 120.17943 0.00051
20 Bend 2 4 9 118.45702 0.00234
21 Bend 3 2 4 116.74238 -0.00761
22 Bend 4 5 6 124.46688 -0.00021
23 Bend 4 5 15 111.34771 -0.00478
24 Bend 4 9 8 117.08859 -0.00877
25 Bend 4 9 16 122.88853 0.00459
26 Bend 5 4 9 121.36351 -0.00286
27 Bend 5 6 7 113.82997 -0.00375
28 Bend 6 5 15 124.18540 0.00499
29 Bend 6 7 8 123.22070 0.00367
30 Bend 6 7 14 117.25320 0.01137
31 Bend 7 8 9 120.03026 0.01192
32 Bend 7 8 10 121.45029 -0.04482
33 Bend 8 7 14 119.52610 -0.01504
34 Bend 8 9 16 120.02288 0.00419
35 Bend 8 10 11 117.32585 -0.04802
36 Bend 8 10 13 122.54650 0.02724
37 Bend 9 8 10 118.51941 0.03290
38 Bend 10 11 12 103.51872 -0.03036
39 Bend 11 10 13 120.12761 0.02077
40 Torsion 1 2 4 5 0.03294 -0.00000
41 Torsion 1 2 4 9 179.96072 -0.00000
42 Torsion 2 4 5 6 179.98712 -0.00001
43 Torsion 2 4 5 15 0.03079 -0.00000
44 Torsion 2 4 9 8 -179.98065 0.00000
45 Torsion 2 4 9 16 0.02676 0.00001
46 Torsion 3 2 4 5 -179.96579 -0.00000
47 Torsion 3 2 4 9 -0.03802 -0.00000
48 Torsion 4 5 6 7 0.01206 0.00000
49 Torsion 4 9 8 7 -0.02135 0.00000
50 Torsion 4 9 8 10 -179.94842 0.00004
51 Torsion 5 4 9 8 -0.05377 0.00000
52 Torsion 5 4 9 16 179.95363 0.00001
53 Torsion 5 6 7 8 -0.09013 -0.00000
54 Torsion 5 6 7 14 179.92361 0.00002
55 Torsion 6 5 4 9 0.06149 -0.00001
56 Torsion 6 7 8 9 0.09890 0.00001
57 Torsion 6 7 8 10 -179.97623 0.00002
58 Torsion 7 6 5 15 179.96290 -0.00001
59 Torsion 7 8 9 16 179.97146 -0.00001
60 Torsion 7 8 10 11 0.10337 0.00001
61 Torsion 7 8 10 13 -179.96731 -0.00003
62 Torsion 8 10 11 12 -0.13772 0.00001
63 Torsion 9 4 5 15 -179.89485 -0.00000
64 Torsion 9 8 7 14 -179.91514 -0.00002
65 Torsion 9 8 10 11 -179.97065 0.00001
66 Torsion 9 8 10 13 -0.04133 -0.00003
67 Torsion 10 8 7 14 0.00974 -0.00000
68 Torsion 10 8 9 16 0.04440 0.00003
69 Torsion 12 11 10 13 179.93116 0.00004
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.44750E-07
Largest S eigenvalue : 8.86412E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.45D-07 1.25D-06 1.94D-06 5.64D-06 8.86D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 6404.9
Time prior to 1st pass: 6405.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1204477407 -1.48D+03 1.08D-03 3.92D-02 6438.5
d= 0,ls=0.0,diis 2 -716.1250823676 -4.63D-03 1.59D-04 2.10D-03 6471.6
d= 0,ls=0.0,diis 3 -716.1247351896 3.47D-04 1.06D-04 5.56D-03 6505.1
d= 0,ls=0.0,diis 4 -716.1252606540 -5.25D-04 3.35D-05 2.65D-04 6538.1
d= 0,ls=0.0,diis 5 -716.1252768764 -1.62D-05 1.59D-05 1.11D-04 6571.5
d= 0,ls=0.0,diis 6 -716.1252879353 -1.11D-05 3.84D-06 3.97D-06 6605.0
d= 0,ls=0.0,diis 7 -716.1252881859 -2.51D-07 1.98D-06 1.28D-06 6638.4
Total DFT energy = -716.125288185945
One electron energy = -2508.251263948347
Coulomb energy = 1118.308387609060
Exchange-Corr. energy = -90.547932054800
Nuclear repulsion energy = 764.365520208142
Numeric. integr. density = 93.999967858436
Total iterative time = 233.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905944D+01
MO Center= 1.8D+00, -1.7D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552702 11 O s 292 0.463210 11 O s
304 -0.058888 11 O s 300 0.047347 11 O s
275 0.037032 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905429D+01
MO Center= 4.8D-01, -2.8D+00, 7.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552698 13 O s 331 0.463245 13 O s
343 -0.055324 13 O s 339 0.045614 13 O s
275 0.037127 10 N s 159 -0.025566 6 C s
Vector 3 Occ=2.000000D+00 E=-1.904328D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552694 1 O s 2 0.463241 1 O s
14 -0.056788 1 O s 10 0.044595 1 O s
43 0.042056 2 N s 45 0.028738 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904075D+01
MO Center= -2.3D+00, -4.4D-01, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552695 3 O s 60 0.463247 3 O s
72 -0.055750 3 O s 68 0.044942 3 O s
43 0.041652 2 N s 45 -0.027809 2 N py
159 0.027539 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903113D+01
MO Center= 2.0D+00, 7.4D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552707 14 O s 360 0.463237 14 O s
368 0.040948 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444762D+01
MO Center= 9.7D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559273 10 N s 263 0.457645 10 N s
271 0.050249 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443547D+01
MO Center= -1.8D+00, 6.4D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559269 2 N s 31 0.457679 2 N s
39 0.051009 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013285D+01
MO Center= 1.1D+00, 7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565251 7 C s 176 0.452790 7 C s
184 0.054613 7 C s 180 0.034494 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011827D+01
MO Center= 5.6D-01, -5.1D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565162 8 C s 205 0.452499 8 C s
213 0.072113 8 C s 209 0.031388 8 C s
275 -0.026226 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010785D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565165 4 C s 89 0.452530 4 C s
97 0.075162 4 C s 43 -0.035016 2 N s
93 0.030664 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008537D+01
MO Center= -4.1D-01, -5.5D-01, -3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565095 9 C s 234 0.452530 9 C s
238 0.045722 9 C s 155 0.027659 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005649D+01
MO Center= -2.5D-01, 1.9D+00, -4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565178 5 C s 118 0.452852 5 C s
126 0.050144 5 C s 122 0.037179 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993717D+00
MO Center= 7.0D-01, 2.0D+00, 5.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565154 6 C s 147 0.453161 6 C s
151 0.041158 6 C s 155 0.036829 6 C s
242 0.026378 9 C s
Vector 14 Occ=2.000000D+00 E=-1.121487D+00
MO Center= 1.1D+00, -2.0D+00, 1.3D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386750 10 N s 296 0.265418 11 O s
335 0.265487 13 O s 271 0.168576 10 N s
339 0.160227 13 O s 300 0.152984 11 O s
263 -0.138750 10 N s 275 0.099368 10 N s
262 -0.091855 10 N s 331 -0.091437 13 O s
Vector 15 Occ=2.000000D+00 E=-1.111015D+00
MO Center= -2.0D+00, 6.6D-01, -2.2D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390609 2 N s 6 0.272109 1 O s
64 0.261138 3 O s 10 0.158506 1 O s
39 0.153166 2 N s 68 0.152782 3 O s
31 -0.139257 2 N s 43 0.099744 2 N s
2 -0.093319 1 O s 30 -0.092265 2 N s
Vector 16 Occ=2.000000D+00 E=-9.548916D-01
MO Center= 1.3D+00, -1.3D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -0.300393 13 O s 296 0.285824 11 O s
364 0.272820 14 O s 339 -0.233291 13 O s
300 0.223134 11 O s 368 0.184742 14 O s
331 0.103244 13 O s 268 0.100228 10 N px
270 0.097772 10 N pz 292 -0.098261 11 O s
Vector 17 Occ=2.000000D+00 E=-9.331393D-01
MO Center= -2.0D+00, 6.1D-01, -2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.360763 3 O s 6 0.353434 1 O s
68 -0.267778 3 O s 10 0.261122 1 O s
37 0.207687 2 N py 33 0.145895 2 N py
60 0.123589 3 O s 2 -0.120919 1 O s
59 0.080054 3 O s 1 -0.078340 1 O s
Vector 18 Occ=2.000000D+00 E=-9.289808D-01
MO Center= 1.6D+00, -2.2D-01, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.422918 14 O s 368 0.284900 14 O s
296 -0.224988 11 O s 335 0.182503 13 O s
300 -0.170022 11 O s 360 -0.142902 14 O s
339 0.138960 13 O s 180 0.122526 7 C s
184 0.099191 7 C s 359 -0.092570 14 O s
Vector 19 Occ=2.000000D+00 E=-7.675467D-01
MO Center= 1.6D-03, -9.2D-02, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.262051 8 C s 238 0.236284 9 C s
93 0.232107 4 C s 122 0.132429 5 C s
180 0.116418 7 C s 213 0.101314 8 C s
205 -0.098712 8 C s 335 -0.097251 13 O s
242 0.094766 9 C s 269 0.094756 10 N py
Vector 20 Occ=2.000000D+00 E=-7.119623D-01
MO Center= -1.7D-01, -2.2D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.258672 4 C s 209 -0.220972 8 C s
267 -0.158972 10 N s 275 0.145678 10 N s
269 -0.135297 10 N py 43 -0.133688 2 N s
296 0.132204 11 O s 335 0.127551 13 O s
122 0.122547 5 C s 35 0.120851 2 N s
Vector 21 Occ=2.000000D+00 E=-6.432481D-01
MO Center= 8.1D-02, 7.9D-01, 1.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.255199 6 C s 180 0.217151 7 C s
122 0.199996 5 C s 35 -0.147663 2 N s
64 0.111357 3 O s 267 -0.107150 10 N s
68 0.099013 3 O s 155 0.094815 6 C s
147 -0.093152 6 C s 39 -0.092289 2 N s
Vector 22 Occ=2.000000D+00 E=-5.988022D-01
MO Center= -1.8D-01, -1.6D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.330957 9 C s 267 -0.187218 10 N s
35 -0.150695 2 N s 122 -0.143272 5 C s
296 0.138530 11 O s 242 0.131931 9 C s
300 0.128725 11 O s 6 0.120349 1 O s
234 -0.120792 9 C s 10 0.107766 1 O s
Vector 23 Occ=2.000000D+00 E=-5.533933D-01
MO Center= 1.3D-01, 7.6D-01, 6.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.285752 7 C s 122 0.267720 5 C s
35 -0.180225 2 N s 126 0.130408 5 C s
64 0.125924 3 O s 68 0.123743 3 O s
364 0.117031 14 O s 211 -0.108446 8 C py
267 0.108613 10 N s 184 -0.102156 7 C s
Vector 24 Occ=2.000000D+00 E=-5.016474D-01
MO Center= 1.0D+00, -9.3D-01, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.225385 10 N s 300 -0.207132 11 O s
335 -0.194173 13 O s 339 -0.183007 13 O s
296 -0.175666 11 O s 209 -0.159574 8 C s
271 0.130129 10 N s 238 0.110754 9 C s
297 -0.108733 11 O px 299 -0.108475 11 O pz
Vector 25 Occ=2.000000D+00 E=-4.679303D-01
MO Center= -4.3D-01, 3.3D-01, -4.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.215085 6 C s 35 0.192196 2 N s
68 -0.188402 3 O s 64 -0.177186 3 O s
93 -0.162892 4 C s 10 -0.158446 1 O s
6 -0.148109 1 O s 182 0.130602 7 C py
39 0.107850 2 N s 66 0.106183 3 O py
Vector 26 Occ=2.000000D+00 E=-4.486430D-01
MO Center= -3.5D-01, -9.2D-02, -3.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.170344 1 O s 6 0.152030 1 O s
68 0.134865 3 O s 300 0.132562 11 O s
8 0.127739 1 O py 296 0.122157 11 O s
35 -0.121399 2 N s 151 0.120752 6 C s
64 0.119049 3 O s 66 -0.119470 3 O py
Vector 27 Occ=2.000000D+00 E=-4.313716D-01
MO Center= 9.8D-01, -1.8D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240308 10 N px 270 -0.226142 10 N pz
264 0.157248 10 N px 272 0.152178 10 N px
266 -0.147984 10 N pz 274 -0.143143 10 N pz
297 0.128543 11 O px 336 0.127269 13 O px
299 -0.120602 11 O pz 338 -0.119521 13 O pz
Vector 28 Occ=2.000000D+00 E=-4.190037D-01
MO Center= -8.5D-03, -3.9D-01, 2.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -0.146775 13 O s 68 0.136618 3 O s
300 0.132942 11 O s 296 0.130496 11 O s
335 -0.128077 13 O s 10 -0.124132 1 O s
37 0.120562 2 N py 64 0.119994 3 O s
95 0.115716 4 C py 151 -0.112725 6 C s
Vector 29 Occ=2.000000D+00 E=-4.178472D-01
MO Center= -1.9D+00, 6.1D-01, -2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.243221 2 N px 38 -0.227393 2 N pz
32 0.159303 2 N px 40 0.154694 2 N px
34 -0.148923 2 N pz 42 -0.144960 2 N pz
7 0.131685 1 O px 65 0.128689 3 O px
9 -0.124115 1 O pz 67 -0.120567 3 O pz
Vector 30 Occ=2.000000D+00 E=-4.172995D-01
MO Center= 3.8D-01, -6.7D-01, 4.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.228688 13 O s 335 0.177867 13 O s
337 -0.162992 13 O py 130 0.144771 5 C s
269 0.138266 10 N py 159 -0.136646 6 C s
10 -0.121681 1 O s 333 -0.115105 13 O py
6 -0.110485 1 O s 101 0.109425 4 C s
Vector 31 Occ=2.000000D+00 E=-3.995778D-01
MO Center= -2.5D-01, -2.4D-01, -2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.166128 3 O s 93 -0.145286 4 C s
66 -0.144175 3 O py 300 -0.139336 11 O s
37 0.135647 2 N py 64 0.132840 3 O s
296 -0.120925 11 O s 270 0.107373 10 N pz
240 -0.105834 9 C py 62 -0.101408 3 O py
Vector 32 Occ=2.000000D+00 E=-3.894289D-01
MO Center= -9.0D-01, 6.7D-01, -1.0D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.171786 2 N py 68 0.154724 3 O s
10 -0.152177 1 O s 8 -0.138301 1 O py
93 0.136821 4 C s 64 0.122434 3 O s
389 -0.122800 15 H s 6 -0.114264 1 O s
33 0.111725 2 N py 122 -0.110828 5 C s
Vector 33 Occ=2.000000D+00 E=-3.614861D-01
MO Center= 2.3D-01, -7.7D-03, 2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.132726 14 O s 241 0.125971 9 C pz
239 0.123839 9 C px 182 0.119667 7 C py
364 0.119975 14 O s 366 0.115260 14 O py
399 -0.114661 16 H s 130 -0.098931 5 C s
212 -0.097928 8 C pz 210 -0.097288 8 C px
Vector 34 Occ=2.000000D+00 E=-3.024045D-01
MO Center= -9.2D-02, 5.6D-01, -1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.189754 4 C py 240 -0.180534 9 C py
124 -0.147200 5 C py 91 0.131456 4 C py
236 -0.127681 9 C py 399 0.121820 16 H s
180 0.114238 7 C s 99 0.111771 4 C py
398 0.108667 16 H s 120 -0.106108 5 C py
Vector 35 Occ=2.000000D+00 E=-2.890058D-01
MO Center= 1.2D+00, 4.6D-01, 1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.192750 14 O px 367 -0.182440 14 O pz
369 0.168343 14 O px 371 -0.159173 14 O pz
181 0.153167 7 C px 183 -0.143780 7 C pz
361 0.131430 14 O px 363 -0.124401 14 O pz
177 0.099195 7 C px 179 -0.093101 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.697611D-01
MO Center= 1.1D+00, 6.1D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.192748 14 O py 368 0.173401 14 O s
365 0.155751 14 O px 370 0.147984 14 O py
367 0.146038 14 O pz 130 -0.145184 5 C s
362 0.134318 14 O py 369 0.128953 14 O px
275 0.123373 10 N s 371 0.121927 14 O pz
Vector 37 Occ=2.000000D+00 E=-2.569143D-01
MO Center= 4.0D-01, 7.7D-01, 3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.183386 11 O py 302 0.172403 11 O py
389 0.157376 15 H s 124 0.153914 5 C py
182 0.132891 7 C py 294 0.127236 11 O py
388 0.119448 15 H s 125 -0.115109 5 C pz
154 0.110224 6 C pz 120 0.108511 5 C py
Vector 38 Occ=2.000000D+00 E=-2.354702D-01
MO Center= 4.6D-01, -2.2D-02, 4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.151495 14 O px 367 -0.142805 14 O pz
369 0.135285 14 O px 239 -0.129637 9 C px
94 -0.128424 4 C px 371 -0.127474 14 O pz
241 0.121482 9 C pz 96 0.120666 4 C pz
297 0.119995 11 O px 299 -0.112446 11 O pz
Vector 39 Occ=2.000000D+00 E=-2.148768D-01
MO Center= 1.0D+00, -1.8D+00, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.212373 13 O px 297 0.210457 11 O px
338 0.200675 13 O pz 299 -0.197353 11 O pz
301 0.195199 11 O px 340 -0.191691 13 O px
303 -0.183067 11 O pz 342 0.181232 13 O pz
332 -0.145778 13 O px 293 0.144663 11 O px
Vector 40 Occ=2.000000D+00 E=-2.130841D-01
MO Center= 3.3D-01, -1.3D+00, 4.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.197373 13 O py 341 0.172077 13 O py
338 -0.165055 13 O pz 342 -0.156822 13 O pz
298 0.151108 11 O py 302 0.141564 11 O py
333 0.138336 13 O py 336 -0.138825 13 O px
340 -0.133230 13 O px 366 0.124443 14 O py
Vector 41 Occ=2.000000D+00 E=-2.037011D-01
MO Center= -1.4D+00, -1.3D-01, -1.5D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.191174 2 N s 67 -0.184493 3 O pz
9 -0.172023 1 O pz 65 -0.169237 3 O px
71 -0.168588 3 O pz 7 -0.165206 1 O px
13 -0.153616 1 O pz 69 -0.153542 3 O px
11 -0.148983 1 O px 63 -0.130096 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.014494D-01
MO Center= -2.2D+00, 6.0D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.233561 3 O px 7 0.225230 1 O px
67 0.219476 3 O pz 9 -0.211798 1 O pz
69 -0.212613 3 O px 11 0.204454 1 O px
71 0.199765 3 O pz 13 -0.192239 1 O pz
61 -0.160431 3 O px 3 0.154589 1 O px
Vector 43 Occ=2.000000D+00 E=-1.909595D-01
MO Center= 1.1D+00, -1.2D+00, 1.3D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.310965 11 O py 302 0.296950 11 O py
294 0.215310 11 O py 366 0.184315 14 O py
338 0.173892 13 O pz 336 0.159271 13 O px
342 0.156601 13 O pz 370 0.145178 14 O py
340 0.141871 13 O px 362 0.128401 14 O py
Vector 44 Occ=2.000000D+00 E=-1.771199D-01
MO Center= -2.0D+00, 6.1D-01, -2.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.344304 6 C s 130 -0.308263 5 C s
101 -0.277802 4 C s 188 0.260287 7 C s
133 -0.253496 5 C pz 131 -0.250436 5 C px
8 0.212606 1 O py 66 0.212345 3 O py
162 -0.188466 6 C pz 12 0.184437 1 O py
Vector 45 Occ=2.000000D+00 E=-1.479945D-01
MO Center= 1.4D-01, 2.5D-01, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177830 8 C px 212 -0.167295 8 C pz
214 0.157584 8 C px 216 -0.148233 8 C pz
123 -0.145027 5 C px 125 0.136423 5 C pz
206 0.116110 8 C px 127 -0.115347 5 C px
94 -0.110979 4 C px 208 -0.109244 8 C pz
Vector 46 Occ=2.000000D+00 E=-1.121513D-01
MO Center= 4.0D-01, 8.7D-01, 3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.142636 6 C px 365 -0.140896 14 O px
369 -0.136636 14 O px 154 -0.134062 6 C pz
367 0.132919 14 O pz 371 0.128812 14 O pz
239 -0.118485 9 C px 156 0.112641 6 C px
181 0.110997 7 C px 241 0.111282 9 C pz
Vector 47 Occ=2.000000D+00 E=-4.681081D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.355896 6 C s 153 0.267130 6 C py
151 0.232171 6 C s 157 0.229990 6 C py
149 0.188768 6 C py 159 0.120777 6 C s
152 0.114093 6 C px 122 -0.105663 5 C s
390 -0.097920 15 H s 372 -0.096880 14 O s
Vector 48 Occ=0.000000D+00 E= 8.248983D-03
MO Center= 2.7D-01, -1.1D+00, 3.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.239970 10 N px 274 -0.225398 10 N pz
268 0.210417 10 N px 270 -0.197846 10 N pz
340 -0.159419 13 O px 301 -0.158390 11 O px
342 0.149871 13 O pz 303 0.149016 11 O pz
336 -0.142961 13 O px 297 -0.141176 11 O px
Vector 49 Occ=0.000000D+00 E= 2.881600D-02
MO Center= -8.6D-01, 5.0D-01, -9.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.236754 2 N px 42 -0.222628 2 N pz
36 0.203832 2 N px 38 -0.191736 2 N pz
69 -0.155571 3 O px 11 -0.151826 1 O px
185 0.151383 7 C px 71 0.146338 3 O pz
13 0.142763 1 O pz 187 -0.142257 7 C pz
Vector 50 Occ=0.000000D+00 E= 1.049915D-01
MO Center= -1.1D-01, -1.2D+00, -3.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.528332 16 H s 248 3.501060 9 C py
275 -3.137703 10 N s 219 -2.723343 8 C py
43 -2.413702 2 N s 130 -1.815393 5 C s
247 1.700487 9 C px 391 1.680526 15 H s
104 -1.521056 4 C pz 102 -1.499823 4 C px
Vector 51 Occ=0.000000D+00 E= 1.176167D-01
MO Center= 5.4D-01, 1.7D+00, 4.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.752300 15 H s 133 3.937561 5 C pz
132 -3.571292 5 C py 131 3.387867 5 C px
159 -2.993562 6 C s 323 -2.663418 12 H s
191 2.310812 7 C pz 43 -2.075408 2 N s
189 2.027508 7 C px 104 -1.874333 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.241827D-01
MO Center= 1.6D-01, -4.2D-02, 1.7D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.594020 16 H s 159 5.320911 6 C s
391 -4.714928 15 H s 133 -4.614863 5 C pz
248 4.374662 9 C py 130 -4.260039 5 C s
131 -4.194370 5 C px 188 3.976545 7 C s
101 -3.949648 4 C s 190 3.225690 7 C py
Vector 53 Occ=0.000000D+00 E= 1.274989D-01
MO Center= 3.5D-01, 3.2D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.584840 8 C px 220 -0.550319 8 C pz
247 -0.468791 9 C px 249 0.450903 9 C pz
160 -0.338804 6 C px 131 0.327271 5 C px
133 -0.321339 5 C pz 162 0.309462 6 C pz
214 0.285216 8 C px 216 -0.268260 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.382845D-01
MO Center= -2.1D-01, 6.3D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.859789 4 C px 104 -0.791364 4 C pz
247 -0.517736 9 C px 249 0.472487 9 C pz
131 -0.441188 5 C px 133 0.403732 5 C pz
44 -0.320206 2 N px 98 0.303357 4 C px
46 0.297435 2 N pz 100 -0.283055 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.536166D-01
MO Center= 2.6D-02, -3.9D-01, 6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.565285 10 N s 43 6.731745 2 N s
130 -4.391664 5 C s 219 3.841866 8 C py
101 -3.814213 4 C s 401 3.475223 16 H s
246 -2.982355 9 C s 104 2.516422 4 C pz
217 -2.464000 8 C s 102 2.396570 4 C px
Vector 56 Occ=0.000000D+00 E= 1.567483D-01
MO Center= -4.2D-01, -1.5D-01, -4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.400354 2 N s 104 5.239444 4 C pz
102 4.641946 4 C px 159 4.450625 6 C s
219 -4.311900 8 C py 130 -4.194517 5 C s
220 3.855562 8 C pz 275 -3.807633 10 N s
101 -3.774257 4 C s 218 3.234976 8 C px
Vector 57 Occ=0.000000D+00 E= 1.691494D-01
MO Center= -1.2D-01, 2.7D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.447962 9 C px 249 -0.402169 9 C pz
189 0.333468 7 C px 191 -0.314066 7 C pz
131 0.204237 5 C px 243 -0.197994 9 C px
245 0.188086 9 C pz 133 -0.161972 5 C pz
104 -0.127577 4 C pz 127 -0.127496 5 C px
Vector 58 Occ=0.000000D+00 E= 1.744352D-01
MO Center= 1.3D+00, 8.8D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.395800 6 C s 130 -4.723629 5 C s
101 -3.634006 4 C s 191 -3.496417 7 C pz
103 -3.235414 4 C py 189 -3.049962 7 C px
219 -3.006131 8 C py 14 -2.871458 1 O s
133 -2.812128 5 C pz 190 2.785210 7 C py
Vector 59 Occ=0.000000D+00 E= 1.980037D-01
MO Center= 1.6D-01, 5.4D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.087862 8 C px 220 -1.006912 8 C pz
102 -0.726447 4 C px 104 0.648435 4 C pz
191 -0.486630 7 C pz 189 0.470111 7 C px
276 -0.459417 10 N px 278 0.423055 10 N pz
131 -0.419251 5 C px 44 0.384781 2 N px
Vector 60 Occ=0.000000D+00 E= 2.011938D-01
MO Center= -8.7D-02, 7.3D-01, -4.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.419976 5 C s 159 -7.404005 6 C s
101 7.079169 4 C s 43 5.561076 2 N s
275 5.184053 10 N s 190 -4.831845 7 C py
162 4.748922 6 C pz 343 -4.349630 13 O s
160 4.282552 6 C px 103 3.980317 4 C py
Vector 61 Occ=0.000000D+00 E= 2.012653D-01
MO Center= 2.8D-01, 7.7D-01, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.719323 5 C s 159 -1.508000 6 C s
101 1.444219 4 C s 160 1.372578 6 C px
247 -1.298335 9 C px 43 1.123747 2 N s
275 1.067992 10 N s 190 -1.027277 7 C py
343 -0.895534 13 O s 131 0.825137 5 C px
Vector 62 Occ=0.000000D+00 E= 2.052681D-01
MO Center= 8.1D-02, 1.3D+00, -3.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.470770 5 C s 159 -12.102947 6 C s
43 -10.391517 2 N s 101 10.191509 4 C s
188 -8.160987 7 C s 162 7.240640 6 C pz
160 6.660250 6 C px 131 6.600529 5 C px
133 6.535206 5 C pz 103 6.210507 4 C py
Vector 63 Occ=0.000000D+00 E= 2.125595D-01
MO Center= -2.5D-01, -8.9D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.198881 2 N s 275 -6.577243 10 N s
159 6.340880 6 C s 104 6.306086 4 C pz
102 5.496453 4 C px 220 5.302651 8 C pz
103 -4.813414 4 C py 218 4.748798 8 C px
133 -4.555336 5 C pz 249 -4.376802 9 C pz
Vector 64 Occ=0.000000D+00 E= 2.225940D-01
MO Center= -1.0D+00, -1.2D+00, -9.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 9.218594 9 C py 401 7.887052 16 H s
275 -6.552252 10 N s 219 -5.683542 8 C py
130 -4.697187 5 C s 159 4.005038 6 C s
101 -3.846300 4 C s 103 -3.467689 4 C py
220 3.070883 8 C pz 14 3.017960 1 O s
Vector 65 Occ=0.000000D+00 E= 2.335085D-01
MO Center= -3.4D-01, 2.0D+00, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.131111 6 C s 133 -12.675187 5 C pz
131 -11.711458 5 C px 188 11.136690 7 C s
101 -11.016753 4 C s 130 -10.907814 5 C s
190 8.205198 7 C py 391 -8.201677 15 H s
162 -7.054758 6 C pz 160 -6.481455 6 C px
Vector 66 Occ=0.000000D+00 E= 2.413840D-01
MO Center= 6.2D-02, 8.0D-01, -1.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.448172 4 C px 218 -2.418777 8 C px
189 2.404357 7 C px 104 -2.295854 4 C pz
220 2.293701 8 C pz 191 -2.263012 7 C pz
131 -1.803462 5 C px 133 1.710143 5 C pz
44 -0.590916 2 N px 46 0.553563 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.430379D-01
MO Center= 2.1D-01, 9.1D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.361062 10 N s 391 7.605816 15 H s
133 7.192325 5 C pz 132 -6.969586 5 C py
159 -6.204882 6 C s 131 6.147309 5 C px
248 -6.151487 9 C py 219 5.955102 8 C py
103 5.295554 4 C py 43 -4.668174 2 N s
Vector 68 Occ=0.000000D+00 E= 2.471691D-01
MO Center= 1.3D-01, 6.5D-01, 6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.863800 9 C px 249 -2.704900 9 C pz
218 -2.356819 8 C px 220 2.215471 8 C pz
102 -2.051104 4 C px 104 1.963262 4 C pz
160 1.121190 6 C px 162 -1.048568 6 C pz
189 0.391005 7 C px 276 0.380513 10 N px
Vector 69 Occ=0.000000D+00 E= 2.512309D-01
MO Center= 3.4D-02, 6.5D-01, -2.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.605482 10 N s 159 -9.363764 6 C s
130 7.861585 5 C s 101 6.381715 4 C s
219 5.116366 8 C py 132 4.566064 5 C py
14 4.411269 1 O s 220 -4.155209 8 C pz
343 -4.025376 13 O s 45 -3.931904 2 N py
Vector 70 Occ=0.000000D+00 E= 2.562274D-01
MO Center= 8.1D-01, -4.5D-01, 9.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.104550 11 O s 343 -6.069245 13 O s
278 -5.304797 10 N pz 276 -5.263363 10 N px
188 4.139515 7 C s 401 -3.891984 16 H s
159 3.635336 6 C s 43 3.612974 2 N s
162 -3.387711 6 C pz 277 -3.219578 10 N py
Vector 71 Occ=0.000000D+00 E= 2.645819D-01
MO Center= 4.4D-01, 1.0D+00, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.884719 8 C px 220 -5.664913 8 C pz
189 -5.586458 7 C px 102 5.493710 4 C px
191 5.357662 7 C pz 104 -5.159356 4 C pz
131 -5.022982 5 C px 247 -4.857157 9 C px
249 4.780237 9 C pz 162 -4.676027 6 C pz
Vector 72 Occ=0.000000D+00 E= 2.649058D-01
MO Center= 5.1D-01, 7.9D-01, 4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.827786 10 N s 219 9.516462 8 C py
130 -8.043048 5 C s 43 6.264108 2 N s
188 6.263731 7 C s 133 -5.702705 5 C pz
161 5.675713 6 C py 101 -5.626351 4 C s
131 -4.842458 5 C px 14 -4.390434 1 O s
Vector 73 Occ=0.000000D+00 E= 2.672813D-01
MO Center= -1.8D-01, 8.4D-02, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.527606 2 N s 275 9.277243 10 N s
104 9.185899 4 C pz 102 8.639653 4 C px
101 -6.459331 4 C s 130 -6.040049 5 C s
72 -5.677776 3 O s 131 -5.573221 5 C px
133 -5.597538 5 C pz 248 -5.037854 9 C py
Vector 74 Occ=0.000000D+00 E= 2.787692D-01
MO Center= -1.7D-01, -2.4D-01, -9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.232864 8 C px 102 2.190418 4 C px
247 -1.638477 9 C px 104 -1.377781 4 C pz
220 -1.287177 8 C pz 276 -1.231612 10 N px
44 -1.030105 2 N px 131 -0.976551 5 C px
46 0.862795 2 N pz 249 0.750133 9 C pz
Vector 75 Occ=0.000000D+00 E= 2.792912D-01
MO Center= 1.1D-02, -2.6D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -7.866540 9 C pz 220 7.760687 8 C pz
247 -7.154431 9 C px 218 7.029813 8 C px
304 6.486450 11 O s 45 5.862983 2 N py
104 5.777287 4 C pz 276 -5.492053 10 N px
278 -5.518359 10 N pz 343 -5.149465 13 O s
Vector 76 Occ=0.000000D+00 E= 2.845754D-01
MO Center= -1.9D-01, 5.2D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.195471 5 C s 103 11.810585 4 C py
45 -10.298641 2 N py 14 8.303515 1 O s
248 -8.155821 9 C py 275 -7.799864 10 N s
190 -6.909773 7 C py 101 6.780667 4 C s
188 -6.473762 7 C s 72 -6.414581 3 O s
Vector 77 Occ=0.000000D+00 E= 2.923202D-01
MO Center= 2.3D-01, -5.3D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.870924 2 N s 133 -7.903489 5 C pz
101 -7.624715 4 C s 131 -7.626809 5 C px
159 7.577711 6 C s 104 7.374898 4 C pz
130 -7.410078 5 C s 102 6.571635 4 C px
72 -4.590795 3 O s 188 4.355279 7 C s
Vector 78 Occ=0.000000D+00 E= 2.999589D-01
MO Center= -5.2D-01, 5.0D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -6.065468 13 O s 304 5.800786 11 O s
276 -4.772721 10 N px 219 4.713128 8 C py
278 -4.713063 10 N pz 43 -4.652321 2 N s
190 -4.411574 7 C py 277 -3.764292 10 N py
14 3.346938 1 O s 189 -3.048232 7 C px
Vector 79 Occ=0.000000D+00 E= 3.077846D-01
MO Center= 2.3D-01, 3.1D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.262219 6 C s 130 -20.170665 5 C s
101 -17.831396 4 C s 43 17.377377 2 N s
188 15.445624 7 C s 275 -14.820825 10 N s
162 -14.372355 6 C pz 131 -14.086481 5 C px
133 -14.004823 5 C pz 160 -13.041143 6 C px
Vector 80 Occ=0.000000D+00 E= 3.094041D-01
MO Center= 1.5D-01, 1.1D+00, 6.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.847910 5 C px 162 2.637141 6 C pz
102 -2.042564 4 C px 247 1.718680 9 C px
160 -1.709818 6 C px 249 -1.669148 9 C pz
133 -1.653934 5 C pz 218 -1.478192 8 C px
191 -1.363229 7 C pz 104 1.350962 4 C pz
Vector 81 Occ=0.000000D+00 E= 3.190119D-01
MO Center= 8.9D-01, -4.0D-01, 9.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.537359 10 N s 219 10.945082 8 C py
304 -7.762763 11 O s 130 -6.712549 5 C s
220 -6.592571 8 C pz 162 -5.746974 6 C pz
191 5.760098 7 C pz 189 5.576879 7 C px
161 5.456712 6 C py 218 -5.219795 8 C px
Vector 82 Occ=0.000000D+00 E= 3.211104D-01
MO Center= -4.9D-01, 1.2D+00, -6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -33.032512 6 C s 130 30.036489 5 C s
188 -27.782844 7 C s 101 24.082912 4 C s
162 19.471994 6 C pz 131 19.159557 5 C px
133 19.219782 5 C pz 160 17.438740 6 C px
43 15.197513 2 N s 190 -14.998157 7 C py
Vector 83 Occ=0.000000D+00 E= 3.269041D-01
MO Center= -3.3D-02, -2.8D-01, -1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.976010 4 C px 104 -0.885395 4 C pz
305 0.882053 11 O px 307 -0.835968 11 O pz
189 -0.817786 7 C px 191 0.783302 7 C pz
15 -0.654248 1 O px 17 0.605691 1 O pz
160 0.537808 6 C px 44 -0.505626 2 N px
Vector 84 Occ=0.000000D+00 E= 3.386857D-01
MO Center= -4.0D-01, -8.3D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.536346 4 C px 218 -3.370257 8 C px
104 -3.300608 4 C pz 220 3.185482 8 C pz
189 1.784848 7 C px 191 -1.704351 7 C pz
133 1.576015 5 C pz 131 -1.559310 5 C px
44 -1.298229 2 N px 46 1.202169 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.408525D-01
MO Center= -2.7D-01, 1.9D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.829150 2 N s 130 -12.585603 5 C s
101 -10.548438 4 C s 190 9.541363 7 C py
159 9.099533 6 C s 162 -7.142107 6 C pz
275 6.821657 10 N s 160 -6.682483 6 C px
188 6.198627 7 C s 133 -4.376391 5 C pz
Vector 86 Occ=0.000000D+00 E= 3.452661D-01
MO Center= 1.6D-01, 7.6D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 48.016451 5 C s 159 -47.937347 6 C s
188 -39.989340 7 C s 101 39.315717 4 C s
162 31.793702 6 C pz 131 31.374637 5 C px
133 31.007839 5 C pz 160 28.149935 6 C px
132 25.121256 5 C py 161 -19.746154 6 C py
Vector 87 Occ=0.000000D+00 E= 3.597891D-01
MO Center= 6.0D-01, -2.5D-01, 6.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.622415 5 C s 159 -12.966993 6 C s
101 12.044069 4 C s 188 -11.520764 7 C s
162 9.859414 6 C pz 160 8.849591 6 C px
133 8.618448 5 C pz 131 8.551094 5 C px
190 -8.337491 7 C py 275 -7.375236 10 N s
Vector 88 Occ=0.000000D+00 E= 3.705599D-01
MO Center= -4.8D-01, -3.8D-01, -5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.722179 7 C px 191 -2.531135 7 C pz
162 2.238659 6 C pz 160 -1.829020 6 C px
247 -1.687494 9 C px 131 1.480009 5 C px
220 1.427496 8 C pz 75 -1.070021 3 O pz
73 1.063960 3 O px 133 -0.990320 5 C pz
Vector 89 Occ=0.000000D+00 E= 3.710331D-01
MO Center= -2.2D-02, -4.1D-01, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.548142 5 C s 249 -7.277947 9 C pz
304 6.939231 11 O s 247 -6.700852 9 C px
276 -5.938456 10 N px 278 -5.955114 10 N pz
343 -5.934401 13 O s 101 5.125082 4 C s
43 -4.579309 2 N s 401 -4.230108 16 H s
Vector 90 Occ=0.000000D+00 E= 3.758202D-01
MO Center= 4.2D-02, -1.1D-01, 5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.828583 6 C pz 132 6.390481 5 C py
160 6.113386 6 C px 191 -5.764887 7 C pz
189 -5.649927 7 C px 159 -5.027578 6 C s
277 -4.745230 10 N py 343 -4.404290 13 O s
304 4.245822 11 O s 43 4.152278 2 N s
Vector 91 Occ=0.000000D+00 E= 3.813975D-01
MO Center= -3.3D-01, 4.5D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.587245 5 C s 159 -21.601497 6 C s
101 19.808557 4 C s 188 -14.953384 7 C s
132 14.120710 5 C py 131 13.786861 5 C px
133 13.342711 5 C pz 162 12.823117 6 C pz
160 11.326120 6 C px 190 -10.701534 7 C py
Vector 92 Occ=0.000000D+00 E= 3.894203D-01
MO Center= -6.4D-01, 3.9D-02, -6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 7.811908 9 C py 133 6.738167 5 C pz
131 6.391190 5 C px 401 5.450225 16 H s
247 5.006857 9 C px 249 4.567140 9 C pz
159 -4.485129 6 C s 104 -4.283890 4 C pz
102 -4.161733 4 C px 191 3.850251 7 C pz
Vector 93 Occ=0.000000D+00 E= 3.943911D-01
MO Center= 5.2D-01, -2.5D-01, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -26.416667 6 C s 130 24.341831 5 C s
101 21.116768 4 C s 188 -18.194576 7 C s
133 17.632428 5 C pz 131 17.270453 5 C px
162 14.779952 6 C pz 190 -14.592517 7 C py
160 13.268458 6 C px 103 9.870271 4 C py
Vector 94 Occ=0.000000D+00 E= 3.972030D-01
MO Center= 4.4D-01, -2.0D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.798996 10 N px 278 -2.755477 10 N pz
44 1.915659 2 N px 46 -1.817146 2 N pz
305 -1.580612 11 O px 307 1.482782 11 O pz
15 -1.232015 1 O px 17 1.155494 1 O pz
344 -1.065583 13 O px 346 1.017367 13 O pz
Vector 95 Occ=0.000000D+00 E= 4.006855D-01
MO Center= 3.0D-01, 8.7D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.208056 6 C s 133 -14.908781 5 C pz
130 -14.557422 5 C s 131 -13.992219 5 C px
101 -13.627590 4 C s 188 11.582705 7 C s
190 9.758338 7 C py 162 -8.029813 6 C pz
160 -7.210222 6 C px 103 -6.138214 4 C py
Vector 96 Occ=0.000000D+00 E= 4.061832D-01
MO Center= -1.6D-02, -8.7D-01, 6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.863276 8 C px 220 -6.472182 8 C pz
276 -5.242230 10 N px 278 4.950139 10 N pz
189 -3.618841 7 C px 44 3.467688 2 N px
191 3.452583 7 C pz 46 -3.253908 2 N pz
102 -2.460788 4 C px 104 2.227895 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.076054D-01
MO Center= -5.7D-02, 4.4D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.520945 5 C s 159 -23.159568 6 C s
188 -18.332689 7 C s 101 17.479592 4 C s
103 16.901941 4 C py 133 16.329750 5 C pz
131 15.407712 5 C px 45 -12.385781 2 N py
162 11.475436 6 C pz 160 10.367830 6 C px
Vector 98 Occ=0.000000D+00 E= 4.221421D-01
MO Center= 3.6D-01, 4.1D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.823167 5 C s 159 -9.042362 6 C s
190 -7.719785 7 C py 277 -7.724200 10 N py
219 7.236374 8 C py 101 6.895964 4 C s
343 -6.866017 13 O s 162 6.215490 6 C pz
103 6.156781 4 C py 160 5.832298 6 C px
Vector 99 Occ=0.000000D+00 E= 4.295247D-01
MO Center= 5.9D-01, -1.1D+00, 7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.889656 5 C s 159 -13.151609 6 C s
101 11.063425 4 C s 190 -9.233192 7 C py
133 8.657185 5 C pz 188 -8.530855 7 C s
131 8.478243 5 C px 162 7.307473 6 C pz
248 -6.758418 9 C py 160 6.719311 6 C px
Vector 100 Occ=0.000000D+00 E= 4.303292D-01
MO Center= 1.5D-01, 3.3D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.886237 4 C px 104 -5.380589 4 C pz
189 -5.117660 7 C px 218 4.942980 8 C px
191 4.810154 7 C pz 220 -4.384066 8 C pz
44 -4.314229 2 N px 247 -4.174138 9 C px
46 4.082614 2 N pz 249 3.828955 9 C pz
Vector 101 Occ=0.000000D+00 E= 4.425339D-01
MO Center= 7.6D-04, -1.8D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.106958 6 C s 103 -11.592445 4 C py
133 -11.304681 5 C pz 248 10.647705 9 C py
131 -10.568353 5 C px 220 10.602082 8 C pz
188 10.350835 7 C s 130 -10.289470 5 C s
101 -10.041186 4 C s 218 9.439103 8 C px
Vector 102 Occ=0.000000D+00 E= 4.478644D-01
MO Center= 4.3D-02, 7.6D-02, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.318232 5 C s 159 -23.279573 6 C s
101 18.607957 4 C s 190 -17.088204 7 C py
162 15.745607 6 C pz 131 15.413414 5 C px
133 15.300121 5 C pz 188 -15.191134 7 C s
160 14.185021 6 C px 103 11.723521 4 C py
Vector 103 Occ=0.000000D+00 E= 4.549990D-01
MO Center= 2.7D-01, 1.4D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.736797 6 C s 130 -18.844509 5 C s
132 -18.020076 5 C py 101 -17.710065 4 C s
188 15.968681 7 C s 162 -14.419060 6 C pz
131 -12.845544 5 C px 160 -12.685061 6 C px
133 -11.963536 5 C pz 161 9.893570 6 C py
Vector 104 Occ=0.000000D+00 E= 4.640177D-01
MO Center= 6.2D-01, 5.7D-01, 6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.104277 6 C s 130 -9.302893 5 C s
190 8.527118 7 C py 103 -8.152211 4 C py
101 -7.954319 4 C s 372 -7.626639 14 O s
188 7.126587 7 C s 277 7.048366 10 N py
45 6.821238 2 N py 133 -6.361191 5 C pz
Vector 105 Occ=0.000000D+00 E= 4.674947D-01
MO Center= -3.6D-01, -4.7D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.761041 10 N s 304 -6.752699 11 O s
104 -5.925898 4 C pz 97 -5.759167 4 C s
219 5.366685 8 C py 46 5.328809 2 N pz
102 -5.313218 4 C px 213 5.239116 8 C s
44 4.828114 2 N px 159 -4.716811 6 C s
Vector 106 Occ=0.000000D+00 E= 4.779865D-01
MO Center= -7.6D-01, 3.4D-01, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -34.822170 6 C s 130 33.784287 5 C s
101 28.007466 4 C s 188 -28.038847 7 C s
133 26.424890 5 C pz 131 26.033183 5 C px
162 19.647048 6 C pz 160 17.435418 6 C px
190 -16.118596 7 C py 103 15.329707 4 C py
Vector 107 Occ=0.000000D+00 E= 4.996854D-01
MO Center= -1.0D+00, 3.0D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.880330 2 N s 159 -9.745947 6 C s
72 -9.234197 3 O s 14 -6.872451 1 O s
188 -6.605055 7 C s 130 6.420520 5 C s
191 6.058846 7 C pz 101 5.549038 4 C s
133 5.547882 5 C pz 189 5.451860 7 C px
Vector 108 Occ=0.000000D+00 E= 5.063284D-01
MO Center= -2.4D-01, 1.1D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.856550 5 C s 159 -22.582698 6 C s
188 -21.673688 7 C s 133 20.408263 5 C pz
101 19.964109 4 C s 131 19.530651 5 C px
162 12.969636 6 C pz 160 11.414678 6 C px
249 -10.413672 9 C pz 247 -9.853095 9 C px
Vector 109 Occ=0.000000D+00 E= 5.071832D-01
MO Center= 9.6D-02, -7.2D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.205929 2 N s 130 -11.267749 5 C s
159 11.214834 6 C s 248 9.990914 9 C py
104 9.658338 4 C pz 101 -9.181110 4 C s
102 8.349344 4 C px 103 -8.247465 4 C py
131 -8.054432 5 C px 133 -8.034368 5 C pz
Vector 110 Occ=0.000000D+00 E= 5.136874D-01
MO Center= 1.1D+00, 2.5D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.635485 10 N s 219 11.889477 8 C py
130 -6.868782 5 C s 248 -6.825337 9 C py
188 6.518703 7 C s 372 -6.483310 14 O s
162 -5.920385 6 C pz 220 -5.640412 8 C pz
160 -5.170377 6 C px 132 -5.095182 5 C py
Vector 111 Occ=0.000000D+00 E= 5.263400D-01
MO Center= -3.7D-01, 2.3D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.097670 6 C s 275 -15.795275 10 N s
130 -15.537408 5 C s 101 -13.814047 4 C s
188 12.617986 7 C s 43 11.326513 2 N s
133 -10.887035 5 C pz 131 -10.612215 5 C px
343 9.573766 13 O s 162 -7.263615 6 C pz
Vector 112 Occ=0.000000D+00 E= 5.343510D-01
MO Center= 2.2D-01, -7.3D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 22.348279 10 N s 343 -11.618242 13 O s
43 -10.251638 2 N s 372 -9.973649 14 O s
219 9.536833 8 C py 304 -8.777704 11 O s
104 -7.332950 4 C pz 322 7.313856 12 H s
242 6.657342 9 C s 102 -6.591201 4 C px
Vector 113 Occ=0.000000D+00 E= 5.562246D-01
MO Center= 5.9D-01, 4.2D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.352763 6 C s 275 -15.558452 10 N s
130 -15.398437 5 C s 101 -12.388699 4 C s
188 11.298526 7 C s 184 10.273880 7 C s
131 -10.221499 5 C px 133 -10.155420 5 C pz
103 -9.944580 4 C py 162 -9.264465 6 C pz
Vector 114 Occ=0.000000D+00 E= 5.671699D-01
MO Center= -2.2D-01, 5.6D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.954661 2 N s 275 -13.853799 10 N s
188 -9.271916 7 C s 242 8.361992 9 C s
343 7.604853 13 O s 72 -7.416754 3 O s
126 -7.277871 5 C s 130 7.202391 5 C s
104 6.868321 4 C pz 102 6.675488 4 C px
Vector 115 Occ=0.000000D+00 E= 5.835108D-01
MO Center= -5.0D-01, 1.1D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.830582 2 N s 275 20.917082 10 N s
130 -19.500184 5 C s 14 -17.883896 1 O s
101 -13.386193 4 C s 159 11.724338 6 C s
188 11.216437 7 C s 304 -10.814855 11 O s
133 -10.756452 5 C pz 131 -10.592954 5 C px
Vector 116 Occ=0.000000D+00 E= 5.882822D-01
MO Center= -1.9D-01, 3.7D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.370881 3 O s 14 -7.576039 1 O s
45 7.206957 2 N py 155 6.241047 6 C s
159 4.375080 6 C s 275 -4.227982 10 N s
343 3.893580 13 O s 43 -3.849204 2 N s
130 -3.495690 5 C s 188 3.367724 7 C s
Vector 117 Occ=0.000000D+00 E= 5.964084D-01
MO Center= -7.4D-01, 2.1D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.711444 3 O s 45 16.644863 2 N py
159 -16.572789 6 C s 43 -14.128348 2 N s
188 -14.038486 7 C s 133 13.222938 5 C pz
131 13.089256 5 C px 101 12.713578 4 C s
14 -11.281683 1 O s 304 -10.446507 11 O s
Vector 118 Occ=0.000000D+00 E= 6.165512D-01
MO Center= 8.1D-01, -1.2D+00, 9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 30.229841 11 O s 343 -26.172436 13 O s
159 -23.560803 6 C s 130 22.646618 5 C s
101 20.265564 4 C s 276 -18.891628 10 N px
278 -18.843817 10 N pz 162 18.091150 6 C pz
190 -17.171069 7 C py 131 16.674305 5 C px
Vector 119 Occ=0.000000D+00 E= 6.251703D-01
MO Center= 1.8D-01, 4.4D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.717602 4 C px 104 -1.585913 4 C pz
218 1.395901 8 C px 220 -1.340620 8 C pz
249 1.211329 9 C pz 247 -1.137648 9 C px
131 -0.975475 5 C px 44 -0.731000 2 N px
46 0.674983 2 N pz 133 0.621459 5 C pz
Vector 120 Occ=0.000000D+00 E= 6.364859D-01
MO Center= -3.4D-01, -6.1D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.382413 9 C px 102 2.215614 4 C px
249 1.949345 9 C pz 104 -1.936364 4 C pz
218 1.887162 8 C px 220 -1.620613 8 C pz
276 -1.265715 10 N px 133 1.226238 5 C pz
44 -1.173394 2 N px 46 1.081946 2 N pz
Vector 121 Occ=0.000000D+00 E= 6.397030D-01
MO Center= -6.2D-01, 7.5D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.378746 1 O s 45 -19.998363 2 N py
72 -15.390816 3 O s 275 14.248022 10 N s
304 -14.156116 11 O s 249 10.068362 9 C pz
43 -9.914426 2 N s 132 -9.395420 5 C py
247 8.874462 9 C px 101 -8.756401 4 C s
Vector 122 Occ=0.000000D+00 E= 6.592736D-01
MO Center= -4.3D-01, -5.9D-03, -4.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.760548 2 N py 130 10.437100 5 C s
159 -10.454449 6 C s 101 9.536644 4 C s
97 9.371741 4 C s 132 8.563388 5 C py
72 8.507541 3 O s 188 -8.163347 7 C s
43 -8.013240 2 N s 249 -7.830695 9 C pz
Vector 123 Occ=0.000000D+00 E= 6.623562D-01
MO Center= -3.1D-01, 1.4D+00, -4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.247973 2 N s 155 9.203805 6 C s
104 8.557446 4 C pz 97 -7.889063 4 C s
102 7.879552 4 C px 126 -6.992314 5 C s
249 -4.572781 9 C pz 72 -4.524557 3 O s
220 4.201786 8 C pz 247 -4.076556 9 C px
Vector 124 Occ=0.000000D+00 E= 6.645836D-01
MO Center= -2.3D-01, 1.6D+00, -3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.948455 5 C px 133 -0.940066 5 C pz
102 -0.852892 4 C px 44 0.834384 2 N px
127 -0.829803 5 C px 46 -0.712612 2 N pz
129 0.698253 5 C pz 98 -0.545973 4 C px
104 0.514932 4 C pz 100 0.447573 4 C pz
Vector 125 Occ=0.000000D+00 E= 6.721921D-01
MO Center= 6.2D-01, 2.9D-01, 6.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -1.062260 9 C px 218 0.976618 8 C px
185 -0.752470 7 C px 245 -0.731355 9 C pz
243 0.666176 9 C px 187 0.592420 7 C pz
220 -0.569995 8 C pz 191 0.531960 7 C pz
249 0.531925 9 C pz 216 0.463395 8 C pz
Vector 126 Occ=0.000000D+00 E= 6.733879D-01
MO Center= 5.3D-01, 2.0D-01, 5.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.948745 6 C s 275 10.486350 10 N s
184 -8.700719 7 C s 304 -7.839437 11 O s
130 -6.815513 5 C s 213 -6.834404 8 C s
43 4.779133 2 N s 276 4.779679 10 N px
278 4.630562 10 N pz 101 -4.561743 4 C s
Vector 127 Occ=0.000000D+00 E= 6.763019D-01
MO Center= 8.2D-01, 5.2D-01, 8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -9.913672 10 N s 159 9.143233 6 C s
130 -7.205167 5 C s 322 -6.935109 12 H s
343 6.957024 13 O s 213 5.655352 8 C s
103 -5.369838 4 C py 101 -5.281081 4 C s
219 -5.289227 8 C py 184 4.683990 7 C s
Vector 128 Occ=0.000000D+00 E= 7.106003D-01
MO Center= 7.7D-01, 5.8D-01, 7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.793092 7 C s 213 -11.462993 8 C s
159 -9.507453 6 C s 188 -8.348701 7 C s
133 7.921715 5 C pz 130 7.740150 5 C s
101 7.657680 4 C s 131 7.525825 5 C px
43 -5.311908 2 N s 126 -5.316647 5 C s
Vector 129 Occ=0.000000D+00 E= 7.213011D-01
MO Center= 3.9D-01, 5.3D-01, 3.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.886214 5 C px 162 0.876271 6 C pz
44 0.837994 2 N px 46 -0.815645 2 N pz
98 -0.751437 4 C px 100 0.734069 4 C pz
276 -0.650874 10 N px 220 -0.619901 8 C pz
158 -0.591030 6 C pz 159 -0.558197 6 C s
Vector 130 Occ=0.000000D+00 E= 7.281031D-01
MO Center= 6.4D-01, 9.2D-01, 5.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.341557 6 C s 130 20.870681 5 C s
101 17.142537 4 C s 188 -15.690486 7 C s
162 14.487850 6 C pz 160 12.995971 6 C px
131 11.931548 5 C px 133 11.594449 5 C pz
132 11.528236 5 C py 190 -10.812834 7 C py
Vector 131 Occ=0.000000D+00 E= 7.336083D-01
MO Center= 3.5D-01, 4.0D-01, 3.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.313540 8 C px 216 -1.118728 8 C pz
133 0.960656 5 C pz 276 -0.921727 10 N px
160 0.872691 6 C px 185 -0.848002 7 C px
129 -0.760670 5 C pz 187 0.728422 7 C pz
127 0.679529 5 C px 278 0.634462 10 N pz
Vector 132 Occ=0.000000D+00 E= 7.488867D-01
MO Center= -1.9D-01, 3.0D-01, -2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.220308 4 C s 43 -13.823920 2 N s
155 12.686817 6 C s 126 -10.835968 5 C s
242 -10.462571 9 C s 213 8.962124 8 C s
184 -8.295664 7 C s 275 -7.300137 10 N s
130 5.981925 5 C s 101 5.399984 4 C s
Vector 133 Occ=0.000000D+00 E= 7.568062D-01
MO Center= -9.9D-02, 1.1D+00, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.190661 4 C px 100 -1.147406 4 C pz
243 -0.807829 9 C px 185 0.770970 7 C px
245 0.751392 9 C pz 187 -0.723995 7 C pz
44 -0.711086 2 N px 46 0.700039 2 N pz
189 -0.638556 7 C px 156 -0.624165 6 C px
Vector 134 Occ=0.000000D+00 E= 7.729322D-01
MO Center= 2.7D-01, 2.8D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -20.394401 6 C s 130 18.682537 5 C s
101 16.157243 4 C s 133 14.736880 5 C pz
131 14.005682 5 C px 188 -13.655107 7 C s
103 11.634053 4 C py 190 -11.665909 7 C py
162 10.326024 6 C pz 248 -9.929702 9 C py
Vector 135 Occ=0.000000D+00 E= 7.884618D-01
MO Center= -2.1D-02, 4.1D-01, -6.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.031557 4 C s 126 -9.614266 5 C s
43 -9.004998 2 N s 184 -8.296010 7 C s
372 6.498203 14 O s 213 -5.697155 8 C s
275 5.527370 10 N s 322 -5.203614 12 H s
14 4.855242 1 O s 104 -4.770363 4 C pz
Vector 136 Occ=0.000000D+00 E= 7.920489D-01
MO Center= 8.3D-02, 7.1D-01, 2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 13.016862 12 H s 132 -10.807704 5 C py
126 -10.223334 5 C s 372 -9.888183 14 O s
97 9.332770 4 C s 184 7.905119 7 C s
130 -6.729551 5 C s 159 6.328862 6 C s
162 -6.219111 6 C pz 160 -5.576077 6 C px
Vector 137 Occ=0.000000D+00 E= 7.983822D-01
MO Center= 1.5D-01, 7.2D-01, 8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.562554 6 C pz 131 1.503529 5 C px
160 -1.362738 6 C px 156 1.315491 6 C px
185 -1.289982 7 C px 133 -1.226206 5 C pz
187 1.230559 7 C pz 189 1.196386 7 C px
127 -1.181059 5 C px 158 -1.180774 6 C pz
Vector 138 Occ=0.000000D+00 E= 8.050435D-01
MO Center= -6.9D-02, 6.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.824462 7 C s 213 -12.351185 8 C s
97 11.231050 4 C s 155 -8.824295 6 C s
43 -7.909686 2 N s 275 7.635939 10 N s
343 -5.914709 13 O s 249 -5.374974 9 C pz
247 -4.665483 9 C px 271 -4.477930 10 N s
Vector 139 Occ=0.000000D+00 E= 8.054553D-01
MO Center= 1.2D-01, 8.1D-01, 4.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.791421 10 N px 162 0.753590 6 C pz
156 0.665547 6 C px 218 -0.634798 8 C px
247 0.619815 9 C px 189 0.572134 7 C px
131 0.566230 5 C px 191 -0.566206 7 C pz
184 -0.561884 7 C s 158 -0.549637 6 C pz
Vector 140 Occ=0.000000D+00 E= 8.489435D-01
MO Center= 7.1D-02, -5.8D-02, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.011167 7 C s 126 -7.749347 5 C s
155 -6.226927 6 C s 97 6.192379 4 C s
271 6.119231 10 N s 39 -6.079287 2 N s
275 -5.565886 10 N s 130 5.205740 5 C s
188 -3.774643 7 C s 248 -3.590430 9 C py
Vector 141 Occ=0.000000D+00 E= 8.538336D-01
MO Center= -6.1D-01, 1.7D-01, -6.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.852015 8 C s 39 9.198310 2 N s
130 8.523191 5 C s 275 -7.062186 10 N s
322 -6.519205 12 H s 101 6.456076 4 C s
372 6.197793 14 O s 242 -5.342302 9 C s
184 -4.971801 7 C s 162 4.899421 6 C pz
Vector 142 Occ=0.000000D+00 E= 8.629564D-01
MO Center= 3.7D-01, -4.5D-01, 4.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.352357 4 C s 271 8.876391 10 N s
43 -6.438623 2 N s 155 5.613502 6 C s
244 -4.740837 9 C py 304 -4.312351 11 O s
372 -4.216537 14 O s 242 -4.121719 9 C s
343 -4.074490 13 O s 130 3.503261 5 C s
Vector 143 Occ=0.000000D+00 E= 8.853850D-01
MO Center= 2.0D-01, 1.3D+00, 9.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.536047 8 C s 126 7.425244 5 C s
97 7.153856 4 C s 184 -6.136867 7 C s
322 -6.057685 12 H s 155 -5.677030 6 C s
43 -4.020194 2 N s 128 3.824392 5 C py
158 3.519526 6 C pz 275 -3.491237 10 N s
Vector 144 Occ=0.000000D+00 E= 8.874604D-01
MO Center= 5.4D-01, 2.1D-01, 5.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.686828 8 C px 220 -1.572754 8 C pz
189 -1.505024 7 C px 191 1.494192 7 C pz
276 -1.457063 10 N px 278 1.336432 10 N pz
162 -0.903437 6 C pz 243 -0.719828 9 C px
245 0.716527 9 C pz 160 0.707791 6 C px
Vector 145 Occ=0.000000D+00 E= 8.920804D-01
MO Center= 7.3D-02, 5.2D-01, 3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.140307 6 C s 126 -16.304404 5 C s
184 -12.259925 7 C s 242 12.189497 9 C s
156 -4.245081 6 C px 158 -4.221499 6 C pz
215 3.993147 8 C py 322 3.941389 12 H s
214 3.901112 8 C px 372 -3.792007 14 O s
Vector 146 Occ=0.000000D+00 E= 8.993846D-01
MO Center= 8.8D-02, 4.9D-01, 4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.865872 4 C px 104 -0.841278 4 C pz
44 -0.757851 2 N px 218 -0.751065 8 C px
46 0.731839 2 N pz 127 -0.703277 5 C px
220 0.700064 8 C pz 129 0.676911 5 C pz
156 0.638842 6 C px 158 -0.597996 6 C pz
Vector 147 Occ=0.000000D+00 E= 9.177251D-01
MO Center= 5.5D-01, 3.5D-02, 5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.829581 8 C pz 214 -0.746897 8 C px
187 -0.577989 7 C pz 185 0.554821 7 C px
112 -0.527835 4 C dxy 272 0.506575 10 N px
274 -0.503207 10 N pz 115 0.486604 4 C dyz
327 0.416365 12 H px 329 -0.391634 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.232231D-01
MO Center= 3.5D-04, 2.2D-01, -1.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -20.950499 9 C s 97 19.148402 4 C s
155 18.231897 6 C s 213 18.067414 8 C s
126 -15.572101 5 C s 184 -13.211466 7 C s
271 -6.687368 10 N s 304 5.256664 11 O s
244 -4.865646 9 C py 275 -4.502630 10 N s
Vector 149 Occ=0.000000D+00 E= 9.428642D-01
MO Center= 3.4D-01, -6.5D-01, 4.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.073364 8 C px 220 -1.938854 8 C pz
276 -1.658045 10 N px 278 1.598920 10 N pz
272 1.222811 10 N px 274 -1.169707 10 N pz
189 -0.878551 7 C px 249 0.840465 9 C pz
191 0.835510 7 C pz 247 -0.796720 9 C px
Vector 150 Occ=0.000000D+00 E= 9.470975D-01
MO Center= 3.5D-03, 7.6D-01, -7.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.312532 5 C s 97 -11.260939 4 C s
99 -9.696070 4 C py 130 9.059127 5 C s
159 -8.340197 6 C s 184 7.732498 7 C s
101 7.335218 4 C s 188 -6.790735 7 C s
128 -6.710217 5 C py 131 6.211971 5 C px
Vector 151 Occ=0.000000D+00 E= 9.672237D-01
MO Center= -1.7D-01, 4.5D-01, -2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -15.176760 9 C s 213 13.986804 8 C s
99 -12.127886 4 C py 186 9.691943 7 C py
184 -8.908058 7 C s 215 8.020155 8 C py
97 6.326746 4 C s 244 -5.793727 9 C py
129 -4.668326 5 C pz 127 -4.597601 5 C px
Vector 152 Occ=0.000000D+00 E= 9.675712D-01
MO Center= -6.3D-01, 6.7D-01, -7.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.750458 4 C px 44 1.633266 2 N px
104 1.534090 4 C pz 46 -1.503901 2 N pz
40 -1.204678 2 N px 42 1.104871 2 N pz
218 0.940435 8 C px 278 0.923016 10 N pz
220 -0.902350 8 C pz 276 -0.891458 10 N px
Vector 153 Occ=0.000000D+00 E= 9.806832D-01
MO Center= -2.9D-02, -3.1D-01, 4.0D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.738603 8 C px 220 -1.616315 8 C pz
102 -1.501720 4 C px 104 1.425148 4 C pz
276 -1.373249 10 N px 44 1.285112 2 N px
278 1.271947 10 N pz 46 -1.222975 2 N pz
272 0.966238 10 N px 274 -0.907816 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.007128D+00
MO Center= -2.5D-01, 4.3D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.877790 8 C s 242 -8.520234 9 C s
43 6.876281 2 N s 184 6.646940 7 C s
372 -6.385367 14 O s 72 -5.181908 3 O s
130 4.579337 5 C s 248 -4.530758 9 C py
185 4.213732 7 C px 187 4.192631 7 C pz
Vector 155 Occ=0.000000D+00 E= 1.030078D+00
MO Center= 5.5D-01, -2.4D-01, 6.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -12.741073 7 C py 155 12.509128 6 C s
215 -8.087899 8 C py 242 -7.365855 9 C s
97 7.215895 4 C s 275 7.033730 10 N s
214 -6.605124 8 C px 216 -6.241907 8 C pz
157 -6.167258 6 C py 128 5.178808 5 C py
Vector 156 Occ=0.000000D+00 E= 1.036347D+00
MO Center= 4.1D-01, 1.4D-01, 4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.566502 10 N s 39 5.748718 2 N s
97 -5.486195 4 C s 159 4.470439 6 C s
190 4.182122 7 C py 130 -3.912159 5 C s
101 -3.518306 4 C s 100 3.470289 4 C pz
322 3.475641 12 H s 155 -3.363119 6 C s
Vector 157 Occ=0.000000D+00 E= 1.049082D+00
MO Center= 2.3D-01, -2.9D-01, 2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.566426 8 C s 271 -9.901209 10 N s
155 -9.327076 6 C s 186 7.698397 7 C py
39 -6.089548 2 N s 130 6.038656 5 C s
216 6.053804 8 C pz 372 5.955298 14 O s
97 5.889566 4 C s 242 5.731653 9 C s
Vector 158 Occ=0.000000D+00 E= 1.064259D+00
MO Center= -3.1D-01, 3.4D-01, -3.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.492328 8 C s 97 -7.558182 4 C s
39 6.204892 2 N s 43 -6.155390 2 N s
372 -4.876958 14 O s 271 -4.809248 10 N s
186 3.901600 7 C py 128 -3.579650 5 C py
14 3.341561 1 O s 185 3.253585 7 C px
Vector 159 Occ=0.000000D+00 E= 1.109455D+00
MO Center= 2.0D-03, -3.5D-01, 3.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.417938 9 C px 98 -1.210946 4 C px
245 -1.186410 9 C pz 100 0.950593 4 C pz
129 -0.508978 5 C pz 216 0.491738 8 C pz
405 -0.492478 16 H px 249 0.474721 9 C pz
214 -0.460707 8 C px 227 0.456007 8 C dxx
Vector 160 Occ=0.000000D+00 E= 1.113297D+00
MO Center= 2.8D-01, 3.7D-01, 2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.072765 8 C s 184 -7.196422 7 C s
155 5.069868 6 C s 187 5.013869 7 C pz
185 4.416862 7 C px 99 3.798007 4 C py
186 -3.371532 7 C py 245 -3.259182 9 C pz
129 3.127496 5 C pz 188 3.142559 7 C s
Vector 161 Occ=0.000000D+00 E= 1.135654D+00
MO Center= -3.4D-01, 5.0D-01, -4.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.030109 5 C px 129 -0.952945 5 C pz
214 0.728357 8 C px 216 -0.680368 8 C pz
98 -0.550392 4 C px 115 0.489758 4 C dyz
112 -0.480160 4 C dxy 395 -0.471782 15 H px
156 -0.459528 6 C px 100 0.454002 4 C pz
Vector 162 Occ=0.000000D+00 E= 1.146195D+00
MO Center= -2.4D-01, 2.8D-01, -2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.951478 5 C s 155 -17.810323 6 C s
184 10.222151 7 C s 213 -10.164320 8 C s
97 -10.059333 4 C s 242 9.145638 9 C s
100 -9.033625 4 C pz 98 -8.525552 4 C px
39 -6.165727 2 N s 43 -5.741647 2 N s
Vector 163 Occ=0.000000D+00 E= 1.160439D+00
MO Center= 1.7D-01, -2.6D-01, 2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.825026 4 C px 243 -0.798166 9 C px
100 -0.745053 4 C pz 245 0.686331 9 C pz
405 0.645427 16 H px 199 0.641327 7 C dxy
202 -0.624186 7 C dyz 407 -0.608843 16 H pz
140 0.548044 5 C dxx 301 0.546741 11 O px
Vector 164 Occ=0.000000D+00 E= 1.170434D+00
MO Center= 5.4D-01, -2.3D-01, 6.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -20.542528 9 C s 155 19.403719 6 C s
184 -18.981713 7 C s 215 17.146104 8 C py
126 -12.659673 5 C s 97 11.789040 4 C s
213 11.657848 8 C s 244 -10.209836 9 C py
271 10.218584 10 N s 187 7.125068 7 C pz
Vector 165 Occ=0.000000D+00 E= 1.175832D+00
MO Center= 6.9D-01, -1.4D+00, 8.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.490504 6 C s 271 -13.865619 10 N s
130 -11.445047 5 C s 101 -10.676222 4 C s
275 -10.696168 10 N s 133 -9.478005 5 C pz
184 9.457381 7 C s 131 -9.227282 5 C px
188 9.192163 7 C s 155 -8.654287 6 C s
Vector 166 Occ=0.000000D+00 E= 1.176432D+00
MO Center= -2.9D-01, -9.1D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.358943 6 C s 271 -3.240967 10 N s
130 -2.454941 5 C s 275 -2.396190 10 N s
184 2.373935 7 C s 101 -2.303598 4 C s
133 -2.169533 5 C pz 155 -2.106551 6 C s
188 1.935026 7 C s 131 -1.848019 5 C px
Vector 167 Occ=0.000000D+00 E= 1.183638D+00
MO Center= -9.0D-01, 2.0D-01, -9.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.649331 3 O px 71 -0.624979 3 O pz
11 -0.577489 1 O px 261 -0.552426 9 C dzz
13 0.548111 1 O pz 256 0.532109 9 C dxx
199 -0.464782 7 C dxy 216 0.458138 8 C pz
73 -0.442371 3 O px 202 0.430556 7 C dyz
Vector 168 Occ=0.000000D+00 E= 1.186393D+00
MO Center= 1.5D-01, 1.5D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.579834 2 N s 126 -12.090843 5 C s
155 8.703632 6 C s 100 7.361225 4 C pz
98 6.796326 4 C px 129 -6.213425 5 C pz
213 5.741301 8 C s 127 -5.586260 5 C px
271 -5.597576 10 N s 242 -5.515828 9 C s
Vector 169 Occ=0.000000D+00 E= 1.196669D+00
MO Center= -1.6D+00, 6.7D-01, -1.8D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.276599 6 C s 130 15.803793 5 C s
188 -14.003471 7 C s 101 13.631991 4 C s
133 12.990134 5 C pz 131 12.703790 5 C px
43 -9.031529 2 N s 162 9.071463 6 C pz
160 8.065126 6 C px 97 -7.560622 4 C s
Vector 170 Occ=0.000000D+00 E= 1.203761D+00
MO Center= -5.7D-01, -5.8D-01, -5.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.079083 8 C px 220 -1.034314 8 C pz
247 -0.918390 9 C px 249 0.902096 9 C pz
340 -0.855340 13 O px 342 0.799263 13 O pz
276 -0.774460 10 N px 344 0.735837 13 O px
278 0.717955 10 N pz 346 -0.696931 13 O pz
Vector 171 Occ=0.000000D+00 E= 1.215896D+00
MO Center= -8.9D-02, 1.2D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.375032 4 C s 155 10.242029 6 C s
126 -9.184368 5 C s 159 7.282075 6 C s
184 -7.276808 7 C s 130 -6.033513 5 C s
186 -5.533986 7 C py 133 -5.481063 5 C pz
99 5.405642 4 C py 131 -5.301759 5 C px
Vector 172 Occ=0.000000D+00 E= 1.216037D+00
MO Center= -1.7D+00, 6.8D-01, -1.9D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.048516 4 C s 155 2.056520 6 C s
126 -1.829669 5 C s 44 1.797267 2 N px
46 -1.582556 2 N pz 159 1.498042 6 C s
184 -1.453092 7 C s 133 -1.402252 5 C pz
130 -1.229065 5 C s 11 1.128309 1 O px
Vector 173 Occ=0.000000D+00 E= 1.225706D+00
MO Center= 1.3D+00, -1.6D+00, 1.5D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.507299 10 N px 278 -1.417369 10 N pz
301 1.183991 11 O px 303 -1.113438 11 O pz
305 -1.031962 11 O px 307 0.959948 11 O pz
340 0.822286 13 O px 344 -0.798658 13 O px
342 -0.773880 13 O pz 346 0.748393 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.239267D+00
MO Center= 4.6D-01, -3.4D-01, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.128473 4 C s 242 -11.702651 9 C s
213 10.421320 8 C s 126 -10.213628 5 C s
275 9.658455 10 N s 343 -9.470753 13 O s
100 7.125897 4 C pz 98 6.895198 4 C px
188 6.428335 7 C s 155 6.325945 6 C s
Vector 175 Occ=0.000000D+00 E= 1.256180D+00
MO Center= -6.4D-01, 3.7D-02, -6.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.433061 3 O s 43 11.857027 2 N s
155 10.368310 6 C s 242 -9.146914 9 C s
97 7.329163 4 C s 126 -6.982956 5 C s
45 -6.187456 2 N py 343 5.946415 13 O s
275 -5.803677 10 N s 184 -5.071259 7 C s
Vector 176 Occ=0.000000D+00 E= 1.261523D+00
MO Center= -8.7D-02, -7.4D-01, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 23.322284 9 C s 97 -15.783019 4 C s
126 11.179939 5 C s 155 -11.058555 6 C s
100 -8.220920 4 C pz 244 7.672969 9 C py
98 -7.582297 4 C px 304 -7.050902 11 O s
128 -6.355428 5 C py 216 6.243174 8 C pz
Vector 177 Occ=0.000000D+00 E= 1.266414D+00
MO Center= 1.7D+00, 6.2D-01, 1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.209679 7 C px 191 -2.208585 7 C pz
218 -1.918458 8 C px 220 1.897716 8 C pz
369 1.480882 14 O px 371 -1.461880 14 O pz
373 -1.239118 14 O px 375 1.188008 14 O pz
102 -1.134069 4 C px 249 -1.112553 9 C pz
Vector 178 Occ=0.000000D+00 E= 1.269633D+00
MO Center= 9.0D-01, 5.7D-01, 9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 18.493920 8 C s 155 15.280512 6 C s
184 -14.353245 7 C s 242 -13.818774 9 C s
215 9.390623 8 C py 126 -7.229805 5 C s
244 -6.235406 9 C py 97 6.149358 4 C s
159 -5.403829 6 C s 343 -4.939933 13 O s
Vector 179 Occ=0.000000D+00 E= 1.275787D+00
MO Center= -5.0D-01, 6.8D-01, -6.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.190006 4 C px 104 -1.093049 4 C pz
141 -0.924793 5 C dxy 100 0.918467 4 C pz
98 -0.887697 4 C px 44 -0.875292 2 N px
144 0.836255 5 C dyz 40 0.822226 2 N px
46 0.820149 2 N pz 42 -0.776585 2 N pz
Vector 180 Occ=0.000000D+00 E= 1.281454D+00
MO Center= -5.2D-01, -1.3D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.095100 1 O s 304 -14.603971 11 O s
43 -12.289300 2 N s 45 -8.352451 2 N py
343 7.806670 13 O s 275 7.438281 10 N s
39 -7.242645 2 N s 97 6.753226 4 C s
278 6.770621 10 N pz 276 6.718421 10 N px
Vector 181 Occ=0.000000D+00 E= 1.299616D+00
MO Center= 1.0D-01, -2.7D-02, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.178906 8 C s 159 8.688167 6 C s
343 8.494573 13 O s 130 -7.454507 5 C s
186 6.289193 7 C py 155 -5.863466 6 C s
14 -5.735252 1 O s 101 -5.696981 4 C s
245 -5.372000 9 C pz 184 -5.306693 7 C s
Vector 182 Occ=0.000000D+00 E= 1.306938D+00
MO Center= -1.1D-01, 4.3D-01, -1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.902753 9 C s 155 -9.025894 6 C s
126 -8.728500 5 C s 72 -7.271387 3 O s
184 -6.888148 7 C s 99 6.734230 4 C py
213 5.255739 8 C s 45 -4.860363 2 N py
130 4.524917 5 C s 186 4.511820 7 C py
Vector 183 Occ=0.000000D+00 E= 1.323232D+00
MO Center= 1.4D-01, -3.6D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.807605 8 C px 220 -1.697547 8 C pz
247 -1.390909 9 C px 102 1.382929 4 C px
189 -1.381482 7 C px 191 1.320388 7 C pz
214 -1.288580 8 C px 249 1.285675 9 C pz
104 -1.204208 4 C pz 216 1.149298 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.327088D+00
MO Center= 1.1D-01, 7.5D-03, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.203215 9 C s 213 -9.532902 8 C s
343 -9.510423 13 O s 130 9.299035 5 C s
159 -8.593055 6 C s 97 -6.943716 4 C s
101 6.752552 4 C s 304 6.606001 11 O s
14 5.973354 1 O s 72 -5.859656 3 O s
Vector 185 Occ=0.000000D+00 E= 1.337318D+00
MO Center= -5.3D-02, -2.7D-01, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.517038 9 C s 275 -14.895572 10 N s
97 -14.536522 4 C s 184 10.032351 7 C s
304 10.064728 11 O s 244 10.005408 9 C py
14 9.383401 1 O s 99 9.387535 4 C py
271 -9.070594 10 N s 215 -7.913653 8 C py
Vector 186 Occ=0.000000D+00 E= 1.349013D+00
MO Center= -1.2D-01, -1.5D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.382867 9 C s 43 -12.482839 2 N s
275 -11.180631 10 N s 14 7.858844 1 O s
213 -6.937055 8 C s 343 6.816734 13 O s
10 -6.282619 1 O s 215 -5.845860 8 C py
184 5.559160 7 C s 368 4.812410 14 O s
Vector 187 Occ=0.000000D+00 E= 1.353955D+00
MO Center= 2.9D-01, -6.1D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.907794 2 N s 184 13.324327 7 C s
159 12.178606 6 C s 130 -12.106898 5 C s
343 11.869289 13 O s 304 -11.470092 11 O s
72 -11.102233 3 O s 101 -10.854551 4 C s
99 10.533710 4 C py 216 -9.463230 8 C pz
Vector 188 Occ=0.000000D+00 E= 1.386731D+00
MO Center= -1.8D-01, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.535430 3 O s 159 -10.400655 6 C s
101 8.631781 4 C s 45 8.415007 2 N py
14 -7.936123 1 O s 130 7.918041 5 C s
188 -7.728847 7 C s 131 7.533419 5 C px
133 7.481673 5 C pz 271 6.473267 10 N s
Vector 189 Occ=0.000000D+00 E= 1.394022D+00
MO Center= 2.2D-01, 8.0D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -1.086819 6 C dzz 169 1.074576 6 C dxx
261 -0.785921 9 C dzz 257 -0.780668 9 C dxy
256 0.748567 9 C dxx 127 0.711207 5 C px
140 0.664901 5 C dxx 129 -0.632072 5 C pz
227 0.634639 8 C dxx 145 -0.625552 5 C dzz
Vector 190 Occ=0.000000D+00 E= 1.404180D+00
MO Center= 5.7D-01, -5.5D-01, 6.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 17.412960 10 N s 304 -10.747102 11 O s
213 -9.662469 8 C s 242 9.593696 9 C s
219 8.146243 8 C py 130 -8.028680 5 C s
99 6.987347 4 C py 184 -6.415141 7 C s
101 -5.811250 4 C s 155 -5.768687 6 C s
Vector 191 Occ=0.000000D+00 E= 1.411381D+00
MO Center= -1.7D-01, -2.0D-01, -1.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.564805 10 N s 43 6.270794 2 N s
339 5.903413 13 O s 155 5.860236 6 C s
97 -5.688199 4 C s 68 5.496959 3 O s
343 -5.464493 13 O s 72 -3.527346 3 O s
368 -3.462278 14 O s 271 -3.283851 10 N s
Vector 192 Occ=0.000000D+00 E= 1.417863D+00
MO Center= 2.3D-01, 5.0D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -11.364091 11 O s 155 10.941411 6 C s
343 9.381196 13 O s 159 8.471030 6 C s
130 -8.239137 5 C s 101 -7.344341 4 C s
278 6.974997 10 N pz 276 6.892899 10 N px
126 -6.648756 5 C s 190 6.448564 7 C py
Vector 193 Occ=0.000000D+00 E= 1.428557D+00
MO Center= -3.7D-01, 1.2D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.237207 1 O s 43 -9.504788 2 N s
343 -8.850923 13 O s 45 -8.104610 2 N py
10 -7.942716 1 O s 304 7.496171 11 O s
300 -6.891883 11 O s 339 5.766440 13 O s
155 -4.556203 6 C s 184 -4.335636 7 C s
Vector 194 Occ=0.000000D+00 E= 1.433664D+00
MO Center= 7.0D-02, 8.9D-01, -9.9D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.443659 6 C dxy 173 -1.410021 6 C dyz
156 -1.217057 6 C px 158 1.159896 6 C pz
185 1.036624 7 C px 187 -1.011782 7 C pz
141 -0.887677 5 C dxy 260 0.810179 9 C dyz
257 -0.749786 9 C dxy 144 0.732208 5 C dyz
Vector 195 Occ=0.000000D+00 E= 1.437616D+00
MO Center= 3.4D-02, -6.2D-02, 4.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.362949 2 N s 304 10.523275 11 O s
159 9.397139 6 C s 184 8.534327 7 C s
72 -7.644512 3 O s 133 -7.273120 5 C pz
131 -7.060076 5 C px 188 6.928867 7 C s
130 -6.860640 5 C s 300 -6.759116 11 O s
Vector 196 Occ=0.000000D+00 E= 1.452188D+00
MO Center= -7.8D-01, -9.2D-03, -8.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.897359 3 O s 43 -8.696118 2 N s
126 -8.590685 5 C s 68 -7.482307 3 O s
275 7.097551 10 N s 45 6.932449 2 N py
155 6.405599 6 C s 159 -5.813803 6 C s
343 -5.762969 13 O s 39 5.579955 2 N s
Vector 197 Occ=0.000000D+00 E= 1.463179D+00
MO Center= 1.5D-01, 3.3D-02, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.248648 4 C dxy 115 -1.180010 4 C dyz
199 1.135544 7 C dxy 202 -1.112918 7 C dyz
231 -0.880491 8 C dyz 228 0.814895 8 C dxy
227 0.683324 8 C dxx 232 -0.600494 8 C dzz
140 0.579295 5 C dxx 145 -0.565641 5 C dzz
Vector 198 Occ=0.000000D+00 E= 1.464355D+00
MO Center= -5.4D-01, 6.5D-02, -5.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.276793 9 C s 213 11.169011 8 C s
275 -9.915155 10 N s 14 -9.768348 1 O s
184 -8.715790 7 C s 45 8.260290 2 N py
304 7.693686 11 O s 10 7.597476 1 O s
99 6.701116 4 C py 126 -6.709152 5 C s
Vector 199 Occ=0.000000D+00 E= 1.477854D+00
MO Center= -2.6D-01, 8.5D-01, -3.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.116857 8 C s 155 7.784160 6 C s
368 -6.468782 14 O s 275 -5.115844 10 N s
99 4.089074 4 C py 216 -4.060719 8 C pz
159 3.812725 6 C s 126 -3.694561 5 C s
187 3.684380 7 C pz 214 -3.687330 8 C px
Vector 200 Occ=0.000000D+00 E= 1.502424D+00
MO Center= 7.0D-02, -3.2D-01, 1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.237008 8 C dxy 231 -1.065682 8 C dyz
141 -0.855751 5 C dxy 144 0.793756 5 C dyz
274 -0.650149 10 N pz 111 -0.613026 4 C dxx
278 0.595546 10 N pz 116 0.573329 4 C dzz
260 0.547581 9 C dyz 286 0.530820 10 N dxy
Vector 201 Occ=0.000000D+00 E= 1.507082D+00
MO Center= 1.1D-02, -3.0D-01, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.640278 7 C s 126 -11.166227 5 C s
215 -9.647987 8 C py 99 8.804934 4 C py
186 -8.845914 7 C py 214 -8.307999 8 C px
213 -7.956559 8 C s 216 -7.909121 8 C pz
14 -7.724265 1 O s 68 -7.723217 3 O s
Vector 202 Occ=0.000000D+00 E= 1.530984D+00
MO Center= 2.7D-01, 6.0D-01, 2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.459063 4 C s 213 -16.123096 8 C s
184 8.707407 7 C s 242 -8.721703 9 C s
126 -7.704565 5 C s 99 -6.595503 4 C py
244 -6.151218 9 C py 343 -5.765240 13 O s
300 -4.749192 11 O s 43 -4.705460 2 N s
Vector 203 Occ=0.000000D+00 E= 1.537439D+00
MO Center= 3.8D-01, 7.8D-01, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.351697 9 C s 99 12.566106 4 C py
126 -8.357474 5 C s 159 7.451468 6 C s
130 -7.018443 5 C s 244 6.357621 9 C py
128 5.441888 5 C py 127 5.185332 5 C px
129 5.003839 5 C pz 213 -4.970066 8 C s
Vector 204 Occ=0.000000D+00 E= 1.550734D+00
MO Center= 1.2D-01, 9.2D-01, 4.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.626599 9 C s 97 -17.249572 4 C s
99 13.447078 4 C py 244 11.408236 9 C py
155 11.256798 6 C s 213 -10.938623 8 C s
184 -8.109955 7 C s 215 -8.068978 8 C py
43 5.952462 2 N s 126 -5.640746 5 C s
Vector 205 Occ=0.000000D+00 E= 1.553941D+00
MO Center= 2.0D-01, 3.4D-01, 1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -18.229536 9 C s 213 18.043398 8 C s
214 -12.906958 8 C px 216 -12.905376 8 C pz
245 -11.347223 9 C pz 186 -10.675140 7 C py
243 -10.611410 9 C px 215 -8.529529 8 C py
97 5.287664 4 C s 99 5.237938 4 C py
Vector 206 Occ=0.000000D+00 E= 1.587088D+00
MO Center= 3.6D-01, 2.8D-01, 3.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.245619 5 C s 242 -15.088352 9 C s
213 13.187700 8 C s 271 11.254514 10 N s
97 -10.666649 4 C s 99 -8.937268 4 C py
215 8.888946 8 C py 184 -8.136420 7 C s
368 -7.084328 14 O s 300 -6.861501 11 O s
Vector 207 Occ=0.000000D+00 E= 1.605181D+00
MO Center= 1.0D+00, 8.7D-02, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -17.446843 9 C s 97 16.754480 4 C s
184 7.604217 7 C s 186 -7.261387 7 C py
126 -6.978523 5 C s 214 -6.560262 8 C px
216 -6.537773 8 C pz 322 -5.951317 12 H s
128 5.332794 5 C py 304 5.240830 11 O s
Vector 208 Occ=0.000000D+00 E= 1.621113D+00
MO Center= 2.0D-01, 4.9D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 20.980795 8 C s 97 17.791927 4 C s
184 -14.010921 7 C s 242 -10.660143 9 C s
155 8.228716 6 C s 39 -7.070907 2 N s
244 -6.800434 9 C py 215 6.578071 8 C py
186 6.218060 7 C py 130 5.547729 5 C s
Vector 209 Occ=0.000000D+00 E= 1.621936D+00
MO Center= -6.6D-01, 1.4D-01, -7.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.507828 8 C s 257 1.431967 9 C dxy
260 -1.326242 9 C dyz 184 -1.084814 7 C s
97 1.042672 4 C s 111 -0.982645 4 C dxx
185 0.925972 7 C px 141 -0.894110 5 C dxy
156 -0.895793 6 C px 116 0.832481 4 C dzz
Vector 210 Occ=0.000000D+00 E= 1.632117D+00
MO Center= 3.7D-01, -1.1D+00, 4.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.920472 4 C dxy 115 -0.912889 4 C dyz
144 -0.626810 5 C dyz 141 0.617182 5 C dxy
261 0.589517 9 C dzz 256 -0.536444 9 C dxx
315 -0.525017 11 O dxy 318 0.523879 11 O dyz
358 0.512749 13 O dzz 353 -0.492127 13 O dxx
Vector 211 Occ=0.000000D+00 E= 1.647505D+00
MO Center= -1.7D+00, 6.2D-01, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.633403 4 C dxy 28 0.597835 1 O dyz
83 -0.567883 3 O dxy 115 -0.569113 4 C dyz
25 -0.544856 1 O dxy 24 -0.495718 1 O dxx
86 0.474967 3 O dyz 29 0.443575 1 O dzz
145 -0.397245 5 C dzz 140 0.394142 5 C dxx
Vector 212 Occ=0.000000D+00 E= 1.654367D+00
MO Center= 2.3D-01, 1.0D+00, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 25.997397 6 C s 184 -20.029699 7 C s
126 -17.936399 5 C s 97 13.366452 4 C s
242 -10.789948 9 C s 213 8.764356 8 C s
159 -6.516328 6 C s 101 5.395151 4 C s
130 5.411987 5 C s 157 -5.303998 6 C py
Vector 213 Occ=0.000000D+00 E= 1.658261D+00
MO Center= 1.8D-02, -1.2D-01, 3.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 20.011616 8 C s 242 -19.937218 9 C s
184 -15.958152 7 C s 97 14.545528 4 C s
155 8.554150 6 C s 126 -8.287574 5 C s
275 -7.995014 10 N s 159 6.029801 6 C s
186 4.685064 7 C py 133 -4.357557 5 C pz
Vector 214 Occ=0.000000D+00 E= 1.688983D+00
MO Center= -1.4D-01, 4.4D-01, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.698801 5 C s 155 -16.928178 6 C s
242 10.823726 9 C s 216 9.271730 8 C pz
213 -8.968859 8 C s 214 8.836354 8 C px
245 7.812244 9 C pz 243 7.321523 9 C px
97 -6.541675 4 C s 186 6.282333 7 C py
Vector 215 Occ=0.000000D+00 E= 1.722348D+00
MO Center= -8.0D-01, 3.4D-01, -8.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.279559 2 N s 271 -6.764936 10 N s
100 4.880716 4 C pz 98 4.706296 4 C px
128 3.971236 5 C py 390 -3.833670 15 H s
368 3.208196 14 O s 215 -3.096838 8 C py
132 2.947717 5 C py 155 -2.650113 6 C s
Vector 216 Occ=0.000000D+00 E= 1.734390D+00
MO Center= 4.8D-01, -6.5D-01, 5.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.193494 7 C dxy 202 1.109917 7 C dyz
112 1.093819 4 C dxy 115 -1.047615 4 C dyz
232 1.001559 8 C dzz 227 -0.967671 8 C dxx
144 -0.883562 5 C dyz 170 -0.849958 6 C dxy
141 0.804811 5 C dxy 174 -0.801743 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.757468D+00
MO Center= -6.8D-02, 2.1D-01, -9.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.920777 7 C s 215 -6.551043 8 C py
271 -5.220728 10 N s 128 4.070232 5 C py
186 -3.308351 7 C py 99 3.274923 4 C py
244 3.036893 9 C py 248 2.963790 9 C py
304 2.837381 11 O s 213 -2.665308 8 C s
Vector 218 Occ=0.000000D+00 E= 1.768167D+00
MO Center= 2.1D-01, 1.5D-01, 2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.937720 6 C s 188 4.448456 7 C s
130 -4.384438 5 C s 213 4.286564 8 C s
99 4.171354 4 C py 133 -3.882574 5 C pz
131 -3.761732 5 C px 101 -3.696191 4 C s
271 3.667109 10 N s 128 3.047547 5 C py
Vector 219 Occ=0.000000D+00 E= 1.776704D+00
MO Center= 3.7D-01, -1.7D-02, 4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.114961 9 C s 213 -6.444962 8 C s
271 5.799432 10 N s 339 -5.036006 13 O s
130 4.961223 5 C s 214 4.946795 8 C px
216 4.823371 8 C pz 39 4.673907 2 N s
215 4.585431 8 C py 159 -4.460768 6 C s
Vector 220 Occ=0.000000D+00 E= 1.822235D+00
MO Center= -1.3D+00, 4.2D-01, -1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.165772 4 C dzz 111 1.142227 4 C dxx
257 -1.041706 9 C dxy 260 1.029158 9 C dyz
40 0.931895 2 N px 42 -0.872548 2 N pz
228 0.648996 8 C dxy 141 0.633899 5 C dxy
53 0.616566 2 N dxx 58 -0.610724 2 N dzz
Vector 221 Occ=0.000000D+00 E= 1.846348D+00
MO Center= 6.7D-01, -3.8D-01, 7.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.371583 7 C dxy 231 1.354766 8 C dyz
228 -1.347860 8 C dxy 202 1.320505 7 C dyz
112 1.249275 4 C dxy 115 -1.211019 4 C dyz
257 0.871362 9 C dxy 144 -0.773623 5 C dyz
261 0.763943 9 C dzz 256 -0.719650 9 C dxx
Vector 222 Occ=0.000000D+00 E= 1.865655D+00
MO Center= -2.1D-01, 5.7D-01, -2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.170433 8 C s 97 4.931838 4 C s
271 -4.779749 10 N s 39 -4.657007 2 N s
389 3.926088 15 H s 186 3.820355 7 C py
42 -3.674768 2 N pz 40 -3.300785 2 N px
99 -3.272381 4 C py 98 -3.024399 4 C px
Vector 223 Occ=0.000000D+00 E= 1.890450D+00
MO Center= -3.4D-01, -1.3D-01, -3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.676363 7 C s 130 4.779490 5 C s
159 -4.537361 6 C s 215 -4.104787 8 C py
101 4.063647 4 C s 188 -3.388556 7 C s
271 -3.316955 10 N s 273 -3.060234 10 N py
131 3.009286 5 C px 133 2.994274 5 C pz
Vector 224 Occ=0.000000D+00 E= 1.916714D+00
MO Center= -1.7D-01, 1.4D-01, -1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.012736 10 N s 39 6.975755 2 N s
216 6.867034 8 C pz 273 -6.270223 10 N py
100 6.006636 4 C pz 214 5.945659 8 C px
186 5.778250 7 C py 184 5.733039 7 C s
215 -5.725633 8 C py 98 5.292214 4 C px
Vector 225 Occ=0.000000D+00 E= 1.969252D+00
MO Center= 3.4D-01, -1.5D-01, 3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.218822 8 C py 186 8.625464 7 C py
99 -5.351224 4 C py 214 5.179607 8 C px
97 -4.872664 4 C s 242 4.702079 9 C s
216 4.621682 8 C pz 274 -4.270661 10 N pz
128 -4.238055 5 C py 130 4.040744 5 C s
Vector 226 Occ=0.000000D+00 E= 2.003871D+00
MO Center= -8.7D-01, 2.3D-02, -9.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.913576 10 N s 39 6.395999 2 N s
99 5.296649 4 C py 41 -4.657701 2 N py
126 -4.495715 5 C s 273 4.375113 10 N py
216 -4.265844 8 C pz 214 -3.997334 8 C px
68 -3.864659 3 O s 186 -3.572402 7 C py
Vector 227 Occ=0.000000D+00 E= 2.024182D+00
MO Center= -1.3D+00, 1.1D-01, -1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.714936 2 N s 242 -9.130236 9 C s
41 4.723771 2 N py 43 -4.627755 2 N s
99 -4.586676 4 C py 271 4.218969 10 N s
10 -4.045567 1 O s 100 3.642717 4 C pz
155 3.524121 6 C s 214 -3.281167 8 C px
Vector 228 Occ=0.000000D+00 E= 2.043329D+00
MO Center= 3.0D-01, 4.7D-02, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 20.381821 9 C s 99 9.412567 4 C py
213 -7.559885 8 C s 216 6.997683 8 C pz
97 -6.727248 4 C s 214 6.363289 8 C px
244 5.978791 9 C py 41 -5.180237 2 N py
273 -4.830338 10 N py 322 -3.681771 12 H s
Vector 229 Occ=0.000000D+00 E= 2.054805D+00
MO Center= -3.0D-01, -3.7D-01, -2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.999641 10 N s 39 -11.900856 2 N s
242 8.490793 9 C s 213 -7.374584 8 C s
215 6.570510 8 C py 100 -5.656859 4 C pz
98 -5.452602 4 C px 245 4.752596 9 C pz
243 4.462083 9 C px 214 3.327683 8 C px
Vector 230 Occ=0.000000D+00 E= 2.070137D+00
MO Center= 1.5D+00, -3.4D-01, 1.6D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -1.001692 14 O dyz 383 0.983619 14 O dxy
199 -0.759774 7 C dxy 369 -0.726620 14 O px
272 0.719646 10 N px 371 0.701233 14 O pz
274 -0.639269 10 N pz 357 0.632517 13 O dyz
203 -0.615322 7 C dzz 202 0.602919 7 C dyz
Vector 231 Occ=0.000000D+00 E= 2.081920D+00
MO Center= -3.7D-02, -2.6D-01, -1.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -13.260668 10 N s 242 12.921709 9 C s
39 11.589778 2 N s 97 -7.384971 4 C s
216 6.209499 8 C pz 99 5.717456 4 C py
244 5.552677 9 C py 215 -5.436285 8 C py
214 5.334380 8 C px 273 -4.420517 10 N py
Vector 232 Occ=0.000000D+00 E= 2.093408D+00
MO Center= 1.7D+00, 1.2D-01, 1.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -0.857927 14 O dxy 198 0.831024 7 C dxx
203 -0.789206 7 C dzz 387 -0.792240 14 O dzz
382 0.715940 14 O dxx 228 0.689647 8 C dxy
386 0.668736 14 O dyz 231 -0.660472 8 C dyz
276 -0.583739 10 N px 202 -0.564372 7 C dyz
Vector 233 Occ=0.000000D+00 E= 2.126402D+00
MO Center= -4.7D-01, -1.2D-01, -4.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.110241 10 N s 215 5.804872 8 C py
184 -3.184603 7 C s 213 2.919536 8 C s
372 -2.523007 14 O s 322 2.306686 12 H s
230 -2.244685 8 C dyy 259 2.228104 9 C dyy
260 -2.233156 9 C dyz 273 2.227738 10 N py
Vector 234 Occ=0.000000D+00 E= 2.175964D+00
MO Center= 2.2D-01, -1.7D-03, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.547127 10 N s 184 -5.443827 7 C s
201 4.351463 7 C dyy 209 -4.201183 8 C s
130 3.864631 5 C s 238 3.696898 9 C s
114 -3.653934 4 C dyy 215 3.365221 8 C py
101 3.180894 4 C s 144 3.102732 5 C dyz
Vector 235 Occ=0.000000D+00 E= 2.194604D+00
MO Center= -2.7D-01, 9.1D-01, -3.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.143728 9 C s 39 -4.829982 2 N s
99 4.590858 4 C py 155 -3.496178 6 C s
130 -3.134140 5 C s 201 3.135045 7 C dyy
129 2.849839 5 C pz 127 2.715949 5 C px
100 -2.661459 4 C pz 159 2.632392 6 C s
Vector 236 Occ=0.000000D+00 E= 2.215665D+00
MO Center= -1.7D+00, 4.4D-01, -1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.049241 1 O dxy 83 -1.039778 3 O dxy
86 0.993877 3 O dyz 28 -0.970095 1 O dyz
58 0.934303 2 N dzz 53 -0.924028 2 N dxx
102 0.675056 4 C px 44 -0.656850 2 N px
40 0.636264 2 N px 104 -0.631520 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.238799D+00
MO Center= 9.2D-01, -1.0D+00, 1.1D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.217170 8 C dxy 286 1.163107 10 N dxy
231 -1.094739 8 C dyz 289 -1.001168 10 N dyz
198 0.884054 7 C dxx 203 -0.834881 7 C dzz
290 0.632997 10 N dzz 314 -0.631176 11 O dxx
257 -0.576394 9 C dxy 319 0.566611 11 O dzz
Vector 238 Occ=0.000000D+00 E= 2.266848D+00
MO Center= 1.1D+00, -4.4D-01, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.328734 10 N s 215 4.969702 8 C py
372 -4.848587 14 O s 322 3.457589 12 H s
275 3.045488 10 N s 213 -2.725895 8 C s
130 -2.695068 5 C s 187 2.689478 7 C pz
185 2.622006 7 C px 188 2.603699 7 C s
Vector 239 Occ=0.000000D+00 E= 2.298680D+00
MO Center= -3.3D-01, 3.8D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.859708 16 H s 113 7.111915 4 C dxz
259 -6.970406 9 C dyy 257 -5.654850 9 C dxy
43 5.505488 2 N s 116 4.945054 4 C dzz
242 4.884688 9 C s 260 -4.864255 9 C dyz
97 -4.682871 4 C s 111 4.465475 4 C dxx
Vector 240 Occ=0.000000D+00 E= 2.352174D+00
MO Center= -5.6D-01, -6.0D-01, -5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.366896 2 N dxy 57 -1.299808 2 N dyz
289 -0.802120 10 N dyz 354 0.799114 13 O dxy
357 -0.790644 13 O dyz 285 0.738959 10 N dxx
286 0.719914 10 N dxy 86 -0.688875 3 O dyz
290 -0.671463 10 N dzz 83 0.654601 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.375422D+00
MO Center= -9.0D-02, 2.6D-01, -1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.894087 10 N s 39 -5.234012 2 N s
231 3.922019 8 C dyz 399 -3.622804 16 H s
228 3.308524 8 C dxy 273 3.085570 10 N py
200 2.971135 7 C dxz 257 2.870334 9 C dxy
260 2.756950 9 C dyz 300 -2.759880 11 O s
Vector 242 Occ=0.000000D+00 E= 2.396892D+00
MO Center= -2.8D-01, -5.1D-01, -2.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.343339 2 N dxy 57 -1.260778 2 N dyz
112 -0.994444 4 C dxy 115 0.941402 4 C dyz
285 -0.879614 10 N dxx 199 0.826233 7 C dxy
202 -0.812870 7 C dyz 290 0.811197 10 N dzz
354 -0.792860 13 O dxy 357 0.775589 13 O dyz
Vector 243 Occ=0.000000D+00 E= 2.453005D+00
MO Center= 1.3D+00, -6.6D-01, 1.4D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.205522 10 N s 368 -4.800272 14 O s
184 4.506473 7 C s 39 4.186130 2 N s
242 -3.547505 9 C s 304 -3.509821 11 O s
288 -3.477227 10 N dyy 155 3.416391 6 C s
209 3.371176 8 C s 275 3.380329 10 N s
Vector 244 Occ=0.000000D+00 E= 2.496121D+00
MO Center= 4.6D-02, 3.2D-01, 1.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.019473 14 O s 39 -5.101339 2 N s
271 -4.202381 10 N s 200 -3.653538 7 C dxz
122 3.410284 5 C s 230 3.345696 8 C dyy
242 3.356134 9 C s 114 -3.224826 4 C dyy
216 3.217361 8 C pz 43 -3.144872 2 N s
Vector 245 Occ=0.000000D+00 E= 2.575889D+00
MO Center= 1.4D+00, -5.7D-01, 1.5D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.128413 11 O s 213 3.337156 8 C s
97 -3.223108 4 C s 271 -2.735872 10 N s
339 2.628938 13 O s 372 -2.561819 14 O s
368 -2.530196 14 O s 231 2.484937 8 C dyz
228 2.431291 8 C dxy 303 -2.388322 11 O pz
Vector 246 Occ=0.000000D+00 E= 2.605951D+00
MO Center= 9.2D-01, 7.8D-02, 9.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 11.959836 14 O s 275 4.554693 10 N s
201 -4.352283 7 C dyy 180 -4.012377 7 C s
321 -3.625564 12 H s 187 -3.186594 7 C pz
244 -3.129465 9 C py 151 3.017939 6 C s
144 -2.915085 5 C dyz 209 2.907638 8 C s
Vector 247 Occ=0.000000D+00 E= 2.625740D+00
MO Center= -9.3D-01, -2.0D-03, -9.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.841326 2 N s 10 -5.609147 1 O s
68 -5.095427 3 O s 43 -3.486772 2 N s
12 2.862177 1 O py 339 -2.816572 13 O s
271 2.502403 10 N s 70 -2.391407 3 O py
159 2.241710 6 C s 275 -2.049404 10 N s
Vector 248 Occ=0.000000D+00 E= 2.648522D+00
MO Center= -1.7D-02, -7.3D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.546101 11 O s 271 4.494094 10 N s
68 4.450074 3 O s 10 4.192560 1 O s
39 -4.063949 2 N s 275 -3.985361 10 N s
43 3.907675 2 N s 339 -3.693671 13 O s
130 2.585271 5 C s 159 -2.486992 6 C s
Vector 249 Occ=0.000000D+00 E= 2.665286D+00
MO Center= -2.6D-01, -1.1D+00, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.139803 13 O s 68 -5.536333 3 O s
41 -5.375019 2 N py 300 -5.003657 11 O s
10 4.588243 1 O s 273 4.153983 10 N py
272 4.095790 10 N px 216 -4.065383 8 C pz
214 -4.037520 8 C px 274 3.960591 10 N pz
Vector 250 Occ=0.000000D+00 E= 2.673178D+00
MO Center= -1.7D-01, -1.6D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.476539 9 C s 41 -6.197085 2 N py
68 -5.787532 3 O s 99 5.770443 4 C py
10 5.468676 1 O s 130 4.263404 5 C s
372 3.895778 14 O s 339 -3.702507 13 O s
322 -3.573583 12 H s 213 -3.445860 8 C s
Vector 251 Occ=0.000000D+00 E= 2.730572D+00
MO Center= -8.2D-02, -3.8D-01, -5.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.163897 9 C s 339 -6.607861 13 O s
184 -5.665987 7 C s 300 5.618133 11 O s
214 5.407497 8 C px 216 5.322655 8 C pz
272 -4.859154 10 N px 274 -4.819231 10 N pz
215 4.499383 8 C py 186 3.919735 7 C py
Vector 252 Occ=0.000000D+00 E= 2.740122D+00
MO Center= 1.4D-01, 5.9D-01, 9.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.489022 9 C px 210 0.474832 8 C px
181 0.455337 7 C px 94 0.444812 4 C px
183 -0.429704 7 C pz 212 -0.412948 8 C pz
96 -0.405488 4 C pz 235 -0.406945 9 C px
206 -0.397747 8 C px 241 -0.399429 9 C pz
Vector 253 Occ=0.000000D+00 E= 2.755669D+00
MO Center= -1.3D-01, 4.0D-01, -1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.428892 10 N s 41 -4.108981 2 N py
399 4.006025 16 H s 115 -3.824441 4 C dyz
112 -3.687005 4 C dxy 68 -3.547639 3 O s
10 3.218451 1 O s 343 -2.968886 13 O s
231 -2.936315 8 C dyz 257 -2.945175 9 C dxy
Vector 254 Occ=0.000000D+00 E= 2.838400D+00
MO Center= -1.7D+00, 3.9D-01, -1.8D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.504546 2 N s 39 5.324206 2 N s
213 4.276043 8 C s 126 -3.921446 5 C s
271 -3.768425 10 N s 14 -3.711526 1 O s
114 -3.633492 4 C dyy 72 -3.331515 3 O s
245 -3.040069 9 C pz 215 -2.940138 8 C py
Vector 255 Occ=0.000000D+00 E= 2.887290D+00
MO Center= 3.5D-01, -1.7D-01, 3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.690449 9 C s 322 3.017995 12 H s
126 -2.918079 5 C s 229 -2.818885 8 C dxz
259 2.522813 9 C dyy 399 -2.514397 16 H s
159 2.418899 6 C s 202 -2.410051 7 C dyz
115 2.318626 4 C dyz 257 2.306246 9 C dxy
Vector 256 Occ=0.000000D+00 E= 2.899219D+00
MO Center= 1.3D+00, -1.3D+00, 1.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.725853 14 O s 271 -7.495051 10 N s
242 5.401776 9 C s 275 -5.075294 10 N s
155 -4.672161 6 C s 304 4.012746 11 O s
321 -3.893996 12 H s 186 3.849785 7 C py
216 3.556904 8 C pz 97 -3.392875 4 C s
Vector 257 Occ=0.000000D+00 E= 2.953400D+00
MO Center= -7.7D-02, 1.2D+00, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.995321 5 C px 125 -0.935052 5 C pz
119 -0.729903 5 C px 121 0.686322 5 C pz
112 -0.576979 4 C dxy 115 0.554111 4 C dyz
181 -0.454415 7 C px 239 -0.431825 9 C px
183 0.429091 7 C pz 210 -0.424652 8 C px
Vector 258 Occ=0.000000D+00 E= 2.954962D+00
MO Center= -2.9D-01, 3.5D-01, -3.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.962233 4 C px 96 -0.904051 4 C pz
210 -0.762736 8 C px 212 0.716869 8 C pz
90 -0.685125 4 C px 92 0.643165 4 C pz
206 0.537450 8 C px 208 -0.505805 8 C pz
123 -0.367944 5 C px 98 -0.346775 4 C px
Vector 259 Occ=0.000000D+00 E= 2.984550D+00
MO Center= 5.9D-01, 2.4D-01, 6.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.969341 7 C px 183 -0.916880 7 C pz
239 -0.714951 9 C px 177 -0.683218 7 C px
241 0.670242 9 C pz 179 0.642727 7 C pz
235 0.500063 9 C px 237 -0.470721 9 C pz
227 -0.443362 8 C dxx 232 0.437594 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.993992D+00
MO Center= 2.6D-01, 6.8D-01, 2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.818376 6 C px 154 -0.770208 6 C pz
210 -0.656668 8 C px 239 0.625000 9 C px
212 0.616622 8 C pz 148 -0.605596 6 C px
241 -0.588657 9 C pz 150 0.571480 6 C pz
94 -0.478650 4 C px 206 0.453245 8 C px
Vector 261 Occ=0.000000D+00 E= 3.042066D+00
MO Center= 1.6D+00, -5.5D-02, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.258056 12 H s 300 3.687929 11 O s
184 -3.427525 7 C s 275 -3.167020 10 N s
321 -2.906432 12 H s 159 2.471817 6 C s
219 -2.212792 8 C py 220 1.943045 8 C pz
339 -1.888262 13 O s 306 -1.754048 11 O py
Vector 262 Occ=0.000000D+00 E= 3.136112D+00
MO Center= -3.4D-01, 9.5D-01, -4.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.484041 8 C s 126 4.927862 5 C s
389 4.918262 15 H s 242 -4.483861 9 C s
399 -4.292977 16 H s 215 4.198985 8 C py
244 -4.097703 9 C py 128 -3.657990 5 C py
343 3.565183 13 O s 14 -3.456877 1 O s
Vector 263 Occ=0.000000D+00 E= 3.163716D+00
MO Center= 2.2D-01, 6.2D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.558628 3 O s 45 3.429027 2 N py
343 -2.413577 13 O s 43 -1.973658 2 N s
249 -1.881674 9 C pz 276 -1.870999 10 N px
278 -1.860590 10 N pz 14 -1.799825 1 O s
213 1.794673 8 C s 242 -1.761714 9 C s
Vector 264 Occ=0.000000D+00 E= 3.200045D+00
MO Center= 8.0D-02, 6.5D-01, 2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.610852 9 C dxy 260 -0.596203 9 C dyz
152 -0.552739 6 C px 181 0.545602 7 C px
218 -0.542681 8 C px 154 0.522329 6 C pz
183 -0.514261 7 C pz 220 0.511373 8 C pz
102 -0.508719 4 C px 123 0.498213 5 C px
Vector 265 Occ=0.000000D+00 E= 3.218344D+00
MO Center= 1.1D-01, 6.6D-01, 5.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.543734 4 C dxy 109 -0.512424 4 C dyz
193 0.490235 7 C dxy 112 -0.474845 4 C dxy
196 -0.461756 7 C dyz 115 0.431083 4 C dyz
255 -0.384141 9 C dzz 250 0.356425 9 C dxx
134 -0.350479 5 C dxx 221 -0.348849 8 C dxx
Vector 266 Occ=0.000000D+00 E= 3.265680D+00
MO Center= 2.7D-01, 8.3D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.523965 6 C px 154 -0.485692 6 C pz
164 0.424519 6 C dxy 98 -0.412328 4 C px
167 -0.410898 6 C dyz 135 0.403286 5 C dxy
148 -0.369340 6 C px 170 -0.369178 6 C dxy
254 0.369666 9 C dyz 197 -0.359839 7 C dzz
Vector 267 Occ=0.000000D+00 E= 3.269326D+00
MO Center= -3.3D-01, 2.1D-01, -3.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.823759 9 C s 213 -6.357750 8 C s
126 6.063400 5 C s 97 -5.862814 4 C s
43 5.307443 2 N s 184 5.087508 7 C s
72 -3.767888 3 O s 343 -3.603026 13 O s
275 3.570658 10 N s 244 3.414173 9 C py
Vector 268 Occ=0.000000D+00 E= 3.315896D+00
MO Center= 6.4D-01, -1.1D+00, 7.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.021437 10 N s 304 -8.764241 11 O s
300 7.249670 11 O s 213 5.819378 8 C s
72 5.222253 3 O s 159 -4.933747 6 C s
68 -4.024617 3 O s 242 -3.943214 9 C s
339 3.925274 13 O s 368 -3.443388 14 O s
Vector 269 Occ=0.000000D+00 E= 3.359289D+00
MO Center= -4.9D-02, -7.4D-02, -4.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -10.471198 9 C s 43 10.137094 2 N s
368 -6.805565 14 O s 213 6.335376 8 C s
68 5.862671 3 O s 343 5.631636 13 O s
14 -5.252568 1 O s 97 5.160729 4 C s
72 -4.916997 3 O s 159 4.698867 6 C s
Vector 270 Occ=0.000000D+00 E= 3.382533D+00
MO Center= -1.6D+00, 9.0D-01, -1.7D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.673730 1 O s 10 -10.688325 1 O s
72 -9.610838 3 O s 45 -9.108130 2 N py
68 7.216648 3 O s 43 -4.294733 2 N s
126 3.141390 5 C s 213 2.814927 8 C s
368 -2.449975 14 O s 24 2.337181 1 O dxx
Vector 271 Occ=0.000000D+00 E= 3.390496D+00
MO Center= 1.1D+00, -1.2D+00, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.359762 11 O s 300 -12.069910 11 O s
343 -10.677490 13 O s 339 7.822310 13 O s
276 -7.060037 10 N px 278 -7.089613 10 N pz
72 5.737563 3 O s 368 -5.518843 14 O s
45 4.808833 2 N py 14 -4.619136 1 O s
Vector 272 Occ=0.000000D+00 E= 3.413289D+00
MO Center= -4.0D-01, -3.9D-01, -3.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.455903 13 O s 43 -7.504942 2 N s
72 7.142676 3 O s 339 -6.473044 13 O s
68 -5.711351 3 O s 275 -5.462722 10 N s
97 -5.376463 4 C s 368 -3.985217 14 O s
242 3.637901 9 C s 126 3.517051 5 C s
Vector 273 Occ=0.000000D+00 E= 3.423735D+00
MO Center= -2.0D-01, 3.6D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.345711 9 C s 159 6.673944 6 C s
343 6.210942 13 O s 130 -5.792551 5 C s
275 -5.645241 10 N s 339 -5.563563 13 O s
101 -4.523045 4 C s 14 -3.499387 1 O s
131 -3.346850 5 C px 133 -3.343031 5 C pz
Vector 274 Occ=0.000000D+00 E= 3.442362D+00
MO Center= -1.4D-01, 6.7D-01, -2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.762950 9 C dxy 254 -0.713665 9 C dyz
115 -0.689992 4 C dyz 112 0.677315 4 C dxy
135 0.585998 5 C dxy 260 0.547663 9 C dyz
145 -0.532024 5 C dzz 257 -0.527622 9 C dxy
138 -0.487412 5 C dyz 106 -0.473253 4 C dxy
Vector 275 Occ=0.000000D+00 E= 3.446685D+00
MO Center= -1.6D-01, 4.2D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.982183 6 C s 130 4.924620 5 C s
133 4.107509 5 C pz 101 4.030276 4 C s
131 3.953131 5 C px 188 -3.608637 7 C s
14 3.172238 1 O s 39 -3.074919 2 N s
103 2.894680 4 C py 242 2.700023 9 C s
Vector 276 Occ=0.000000D+00 E= 3.466599D+00
MO Center= -1.5D-01, 9.7D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.187935 4 C s 43 -4.933950 2 N s
126 -4.058008 5 C s 72 4.019971 3 O s
389 -3.407200 15 H s 93 -3.252052 4 C s
242 -2.859198 9 C s 68 -2.767713 3 O s
122 2.684479 5 C s 368 2.622735 14 O s
Vector 277 Occ=0.000000D+00 E= 3.474853D+00
MO Center= 3.1D-01, 8.4D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.774681 7 C dxy 196 -0.726031 7 C dyz
199 -0.654590 7 C dxy 202 0.608992 7 C dyz
167 0.504804 6 C dyz 164 -0.489894 6 C dxy
243 0.483372 9 C px 214 -0.475958 8 C px
225 0.471587 8 C dyz 222 -0.467243 8 C dxy
Vector 278 Occ=0.000000D+00 E= 3.496443D+00
MO Center= 3.9D-01, 5.7D-01, 3.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 -0.570662 7 C dzz 192 0.550641 7 C dxx
203 0.519117 7 C dzz 198 -0.493365 7 C dxx
250 0.455972 9 C dxx 255 -0.448757 9 C dzz
225 0.442120 8 C dyz 164 0.431632 6 C dxy
222 -0.430185 8 C dxy 187 0.381579 7 C pz
Vector 279 Occ=0.000000D+00 E= 3.501351D+00
MO Center= 1.1D-01, 8.6D-01, 3.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.406855 2 N s 97 -5.435608 4 C s
368 4.675219 14 O s 159 4.338614 6 C s
130 -4.265572 5 C s 14 -3.620274 1 O s
133 -3.633759 5 C pz 213 -3.595493 8 C s
131 -3.520080 5 C px 101 -3.477809 4 C s
Vector 280 Occ=0.000000D+00 E= 3.533882D+00
MO Center= 1.2D-01, 7.7D-01, 5.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.713541 5 C dxy 138 -0.680865 5 C dyz
242 -0.645266 9 C s 100 0.547326 4 C pz
144 0.514969 5 C dyz 216 -0.515108 8 C pz
155 0.507906 6 C s 202 -0.500955 7 C dyz
228 -0.487499 8 C dxy 129 -0.476794 5 C pz
Vector 281 Occ=0.000000D+00 E= 3.536624D+00
MO Center= 3.0D-01, 3.0D-01, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.679167 9 C s 155 -8.329988 6 C s
275 -6.051398 10 N s 339 -4.171930 13 O s
368 3.976819 14 O s 99 3.882769 4 C py
159 3.305043 6 C s 151 3.064488 6 C s
216 2.916159 8 C pz 129 2.893781 5 C pz
Vector 282 Occ=0.000000D+00 E= 3.589310D+00
MO Center= -1.1D-02, 3.1D-01, -4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.540802 9 C s 97 -7.668458 4 C s
213 -5.254737 8 C s 155 -5.168360 6 C s
244 4.273275 9 C py 100 -4.078671 4 C pz
126 4.007485 5 C s 98 -3.598588 4 C px
238 -3.554215 9 C s 39 -2.809406 2 N s
Vector 283 Occ=0.000000D+00 E= 3.619711D+00
MO Center= 3.9D-01, 9.0D-01, 3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.128921 8 C s 155 5.062837 6 C s
368 4.021458 14 O s 186 -3.890643 7 C py
130 -3.821076 5 C s 159 3.295600 6 C s
188 2.683770 7 C s 101 -2.600267 4 C s
162 -2.444809 6 C pz 14 -2.368824 1 O s
Vector 284 Occ=0.000000D+00 E= 3.624707D+00
MO Center= 2.9D-02, 7.7D-01, -4.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.952248 5 C s 275 4.864952 10 N s
271 3.917016 10 N s 215 3.709998 8 C py
43 -3.478092 2 N s 155 -3.383245 6 C s
304 -3.028235 11 O s 129 2.857773 5 C pz
97 2.586440 4 C s 127 2.520913 5 C px
Vector 285 Occ=0.000000D+00 E= 3.657812D+00
MO Center= 9.3D-02, 2.8D-01, 7.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.708030 4 C dxy 112 -0.709697 4 C dxy
115 0.704849 4 C dyz 227 -0.690069 8 C dxx
109 -0.675609 4 C dyz 232 0.674287 8 C dzz
221 0.620962 8 C dxx 226 -0.597238 8 C dzz
245 0.523811 9 C pz 199 -0.518610 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.668802D+00
MO Center= -2.0D-01, 6.9D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.368611 5 C s 99 -6.680941 4 C py
213 -4.256380 8 C s 245 4.190094 9 C pz
243 3.959982 9 C px 39 -3.649127 2 N s
41 3.591472 2 N py 216 2.782419 8 C pz
98 -2.723516 4 C px 214 2.682974 8 C px
Vector 287 Occ=0.000000D+00 E= 3.690445D+00
MO Center= 2.8D-02, 2.6D-01, 5.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.972128 7 C s 99 5.599161 4 C py
186 -5.440879 7 C py 214 -5.383074 8 C px
126 -5.347948 5 C s 216 -5.259893 8 C pz
215 -4.902485 8 C py 242 -4.277947 9 C s
245 -3.932096 9 C pz 159 3.682201 6 C s
Vector 288 Occ=0.000000D+00 E= 3.703341D+00
MO Center= 2.5D-01, 8.5D-01, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.818415 6 C dxy 167 -0.723717 6 C dyz
170 -0.637505 6 C dxy 115 0.628215 4 C dyz
193 0.607376 7 C dxy 112 -0.603808 4 C dxy
199 -0.586294 7 C dxy 109 -0.578128 4 C dyz
106 0.571467 4 C dxy 202 0.557439 7 C dyz
Vector 289 Occ=0.000000D+00 E= 3.705394D+00
MO Center= 8.5D-01, 4.7D-01, 8.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.448827 10 N s 97 4.533487 4 C s
213 -4.537710 8 C s 184 -3.826554 7 C s
304 -3.677385 11 O s 300 3.043420 11 O s
159 -2.525076 6 C s 43 -2.307655 2 N s
242 2.281167 9 C s 214 2.074995 8 C px
Vector 290 Occ=0.000000D+00 E= 3.715410D+00
MO Center= 3.3D-01, 3.0D-01, 3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.354204 8 C dxy 231 -1.177505 8 C dyz
222 -0.985428 8 C dxy 225 0.877887 8 C dyz
198 0.727258 7 C dxx 203 -0.679822 7 C dzz
111 -0.495462 4 C dxx 116 0.491903 4 C dzz
141 -0.490391 5 C dxy 192 -0.491101 7 C dxx
Vector 291 Occ=0.000000D+00 E= 3.730699D+00
MO Center= -3.2D-02, 8.1D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.911755 9 C dxy 260 -0.796031 9 C dyz
251 -0.638430 9 C dxy 254 0.564872 9 C dyz
116 0.545867 4 C dzz 111 -0.515793 4 C dxx
163 0.512000 6 C dxx 231 0.504006 8 C dyz
168 -0.489621 6 C dzz 228 -0.459097 8 C dxy
Vector 292 Occ=0.000000D+00 E= 3.760749D+00
MO Center= -3.0D-02, 7.1D-01, -9.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.827174 6 C dxy 228 -0.823473 8 C dxy
97 0.797869 4 C s 260 -0.792055 9 C dyz
126 -0.784599 5 C s 173 -0.769915 6 C dyz
111 -0.758055 4 C dxx 155 0.757502 6 C s
141 -0.739768 5 C dxy 156 -0.733203 6 C px
Vector 293 Occ=0.000000D+00 E= 3.761966D+00
MO Center= 4.4D-01, 5.5D-01, 4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.093305 4 C s 126 -13.868445 5 C s
155 13.493179 6 C s 184 -12.752943 7 C s
213 12.026542 8 C s 242 -11.811399 9 C s
244 -8.389803 9 C py 215 7.543146 8 C py
100 5.179793 4 C pz 98 4.848108 4 C px
Vector 294 Occ=0.000000D+00 E= 3.808961D+00
MO Center= 7.3D-02, 6.1D-01, 2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.664639 4 C s 126 -6.514583 5 C s
155 4.579237 6 C s 128 4.213034 5 C py
213 -3.301102 8 C s 186 -3.061032 7 C py
242 -2.589180 9 C s 98 2.499308 4 C px
100 2.461270 4 C pz 157 -2.355329 6 C py
Vector 295 Occ=0.000000D+00 E= 3.862617D+00
MO Center= 6.5D-01, 1.3D+00, 5.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.589560 6 C s 184 -14.148382 7 C s
213 10.566561 8 C s 126 -8.421919 5 C s
242 -6.630849 9 C s 215 6.573269 8 C py
97 6.003682 4 C s 187 5.391503 7 C pz
185 5.176267 7 C px 157 -4.586752 6 C py
Vector 296 Occ=0.000000D+00 E= 3.870974D+00
MO Center= 1.3D-01, 5.5D-01, 8.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.837851 7 C s 126 4.026644 5 C s
242 -3.645114 9 C s 399 3.399563 16 H s
275 -2.812719 10 N s 99 -2.562501 4 C py
115 2.552020 4 C dyz 112 2.413407 4 C dxy
258 -2.289749 9 C dxz 368 2.280355 14 O s
Vector 297 Occ=0.000000D+00 E= 3.873653D+00
MO Center= 3.4D-01, 7.2D-01, 3.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.355623 4 C dxy 199 -0.881609 7 C dxy
174 -0.820893 6 C dzz 140 0.780175 5 C dxx
202 0.748108 7 C dyz 115 -0.702966 4 C dyz
256 -0.692650 9 C dxx 231 0.682284 8 C dyz
106 -0.634712 4 C dxy 227 -0.604588 8 C dxx
Vector 298 Occ=0.000000D+00 E= 3.905175D+00
MO Center= -3.4D-02, -7.8D-01, 3.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.936248 10 N px 270 -0.881957 10 N pz
218 -0.748250 8 C px 36 -0.714697 2 N px
220 0.707436 8 C pz 264 -0.702758 10 N px
38 0.674714 2 N pz 266 0.660914 10 N pz
276 0.653802 10 N px 278 -0.624640 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.912258D+00
MO Center= 4.9D-02, 6.7D-01, -1.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.476716 9 C s 213 -5.325783 8 C s
155 -5.063107 6 C s 97 -4.486262 4 C s
99 3.513193 4 C py 184 3.189564 7 C s
144 -2.696276 5 C dyz 141 -2.500644 5 C dxy
186 2.297658 7 C py 202 -2.287556 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.930146D+00
MO Center= -6.7D-01, 1.4D-01, -7.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.925493 2 N px 38 -0.869448 2 N pz
260 0.745115 9 C dyz 257 -0.739449 9 C dxy
32 -0.679843 2 N px 34 0.638946 2 N pz
268 0.620688 10 N px 102 -0.598498 4 C px
100 -0.592126 4 C pz 98 0.588541 4 C px
Vector 301 Occ=0.000000D+00 E= 3.966843D+00
MO Center= 4.2D-01, 4.7D-01, 4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.682938 8 C s 184 -2.502855 7 C s
97 -2.391807 4 C s 201 -2.255375 7 C dyy
43 1.952222 2 N s 122 1.929189 5 C s
258 1.839417 9 C dxz 142 1.725544 5 C dxz
215 1.588299 8 C py 187 1.521221 7 C pz
Vector 302 Occ=0.000000D+00 E= 3.981129D+00
MO Center= 1.9D+00, -6.3D-02, 2.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.918175 7 C dxy 202 -0.864733 7 C dyz
324 -0.834709 12 H px 326 0.790199 12 H pz
218 -0.776243 8 C px 220 0.712974 8 C pz
189 0.572497 7 C px 327 0.575126 12 H px
191 -0.566579 7 C pz 329 -0.540233 12 H pz
Vector 303 Occ=0.000000D+00 E= 4.053375D+00
MO Center= 8.7D-02, 8.0D-01, 1.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.881383 7 C s 213 -4.065644 8 C s
155 -3.164487 6 C s 115 -3.013086 4 C dyz
242 2.917129 9 C s 97 -2.785978 4 C s
142 -2.751541 5 C dxz 112 -2.511904 4 C dxy
114 2.426964 4 C dyy 202 -2.438683 7 C dyz
Vector 304 Occ=0.000000D+00 E= 4.109661D+00
MO Center= -7.1D-01, -1.3D+00, -6.3D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.836642 16 H px 404 -0.785297 16 H pz
405 -0.765357 16 H px 407 0.718861 16 H pz
257 -0.688039 9 C dxy 260 0.681051 9 C dyz
251 0.592063 9 C dxy 254 -0.594704 9 C dyz
218 -0.355418 8 C px 220 0.328309 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.123741D+00
MO Center= -5.7D-01, 2.5D+00, -8.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.853805 15 H px 394 -0.791972 15 H pz
395 -0.733772 15 H px 397 0.681739 15 H pz
135 -0.520504 5 C dxy 141 0.477809 5 C dxy
144 -0.474311 5 C dyz 127 0.448731 5 C px
138 0.441329 5 C dyz 129 -0.336765 5 C pz
Vector 306 Occ=0.000000D+00 E= 4.126870D+00
MO Center= -1.4D-01, 4.6D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.278017 5 C s 97 7.620381 4 C s
155 7.000547 6 C s 213 7.020588 8 C s
184 -6.336205 7 C s 242 -4.299443 9 C s
257 -4.266134 9 C dxy 201 4.028832 7 C dyy
260 -3.944344 9 C dyz 114 -3.690423 4 C dyy
Vector 307 Occ=0.000000D+00 E= 4.190659D+00
MO Center= 4.4D-01, 3.9D-01, 4.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.969767 9 C s 213 -7.096131 8 C s
216 3.360858 8 C pz 214 3.135279 8 C px
339 -2.827414 13 O s 260 -2.775197 9 C dyz
257 -2.667176 9 C dxy 399 2.575854 16 H s
200 2.467004 7 C dxz 126 -2.397553 5 C s
Vector 308 Occ=0.000000D+00 E= 4.214962D+00
MO Center= 3.3D-02, 6.7D-02, 3.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.270827 7 C s 213 -4.705352 8 C s
231 3.331282 8 C dyz 126 -3.206883 5 C s
228 2.832402 8 C dxy 214 -2.458681 8 C px
216 -2.421008 8 C pz 186 -2.305951 7 C py
273 2.225758 10 N py 215 -1.980717 8 C py
Vector 309 Occ=0.000000D+00 E= 4.228690D+00
MO Center= 7.7D-02, 1.0D+00, -1.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.546676 9 C s 389 -5.049611 15 H s
97 -4.945083 4 C s 144 -3.904097 5 C dyz
99 3.461250 4 C py 143 3.440952 5 C dyy
141 -3.150744 5 C dxy 113 -2.805351 4 C dxz
122 2.720440 5 C s 184 -2.708215 7 C s
Vector 310 Occ=0.000000D+00 E= 4.304182D+00
MO Center= 4.1D-01, 4.0D-01, 4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.322316 9 C s 155 -5.323367 6 C s
399 5.297074 16 H s 238 -4.945780 9 C s
259 -4.692054 9 C dyy 151 3.373134 6 C s
122 -3.174585 5 C s 97 -2.895418 4 C s
113 2.900603 4 C dxz 201 -2.729464 7 C dyy
Vector 311 Occ=0.000000D+00 E= 4.334461D+00
MO Center= 2.5D-01, 1.0D-01, 2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.801603 8 C s 155 -3.267634 6 C s
271 -3.187880 10 N s 242 -2.283940 9 C s
245 -2.006202 9 C pz 184 -1.905427 7 C s
275 -1.860948 10 N s 99 1.818752 4 C py
243 -1.789459 9 C px 230 -1.571194 8 C dyy
Vector 312 Occ=0.000000D+00 E= 4.356679D+00
MO Center= -4.5D-01, 9.6D-01, -5.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.309422 4 C s 242 -5.626629 9 C s
184 3.686801 7 C s 155 -3.245691 6 C s
126 -2.333809 5 C s 201 -2.056011 7 C dyy
151 1.786463 6 C s 93 -1.583239 4 C s
180 -1.584717 7 C s 39 -1.535931 2 N s
Vector 313 Occ=0.000000D+00 E= 4.387946D+00
MO Center= 9.3D-01, -6.5D-02, 9.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -4.113628 16 H s 238 3.932639 9 C s
259 3.828412 9 C dyy 322 3.355648 12 H s
180 2.857891 7 C s 242 -2.678129 9 C s
275 2.535523 10 N s 372 -2.420173 14 O s
201 2.356184 7 C dyy 229 -2.289739 8 C dxz
Vector 314 Occ=0.000000D+00 E= 4.399966D+00
MO Center= 6.1D-01, -5.8D-02, 6.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.249239 9 C s 97 -3.645833 4 C s
99 3.451060 4 C py 186 -3.196714 7 C py
155 2.702462 6 C s 213 -2.299864 8 C s
322 -2.275777 12 H s 244 2.204568 9 C py
368 1.981351 14 O s 231 -1.898558 8 C dyz
Vector 315 Occ=0.000000D+00 E= 4.437056D+00
MO Center= 9.5D-01, 3.5D-01, 9.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.517266 5 C s 155 -4.368938 6 C s
97 -3.357931 4 C s 184 2.807170 7 C s
202 1.895287 7 C dyz 151 1.818090 6 C s
230 -1.779664 8 C dyy 114 1.738210 4 C dyy
199 1.705112 7 C dxy 244 1.614574 9 C py
Vector 316 Occ=0.000000D+00 E= 4.504989D+00
MO Center= 2.4D-01, 4.4D-01, 2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.854209 4 C s 114 -3.383646 4 C dyy
213 -3.084194 8 C s 159 -2.887526 6 C s
368 2.743005 14 O s 130 2.668896 5 C s
126 -2.467616 5 C s 113 2.281069 4 C dxz
101 2.210870 4 C s 187 -1.988875 7 C pz
Vector 317 Occ=0.000000D+00 E= 4.561880D+00
MO Center= 4.6D-02, -1.7D-01, 6.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.102231 5 C s 159 -3.055402 6 C s
101 2.401878 4 C s 155 2.265391 6 C s
142 -2.237449 5 C dxz 114 2.189679 4 C dyy
133 2.185163 5 C pz 190 -2.157696 7 C py
131 2.079061 5 C px 188 -2.035826 7 C s
Vector 318 Occ=0.000000D+00 E= 4.596918D+00
MO Center= -7.9D-01, 5.3D-01, -8.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.756168 4 C py 215 -4.962176 8 C py
242 4.731392 9 C s 244 4.612477 9 C py
186 -3.972137 7 C py 97 -3.568170 4 C s
213 -3.371781 8 C s 245 -3.007064 9 C pz
271 -2.661164 10 N s 127 2.635843 5 C px
Vector 319 Occ=0.000000D+00 E= 4.634536D+00
MO Center= 1.4D-01, -1.3D-01, 1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.325532 4 C py 213 5.292629 8 C s
231 -5.230122 8 C dyz 260 -5.127526 9 C dyz
257 -5.089713 9 C dxy 228 -4.880701 8 C dxy
114 -4.280043 4 C dyy 186 -4.081316 7 C py
242 -4.078392 9 C s 126 -4.029818 5 C s
Vector 320 Occ=0.000000D+00 E= 4.764948D+00
MO Center= 2.3D-02, 4.8D-01, -2.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.003025 7 C s 126 -3.189304 5 C s
97 -2.848418 4 C s 389 2.740773 15 H s
368 -2.564795 14 O s 200 2.128516 7 C dxz
93 2.110536 4 C s 242 -1.993905 9 C s
43 1.901627 2 N s 130 -1.877901 5 C s
Vector 321 Occ=0.000000D+00 E= 4.840408D+00
MO Center= -2.1D-02, 1.3D-01, -3.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.461784 16 H s 242 -3.807838 9 C s
259 -3.557465 9 C dyy 155 3.489597 6 C s
257 -3.018221 9 C dxy 260 -2.469792 9 C dyz
230 2.422699 8 C dyy 209 2.264670 8 C s
144 -2.149509 5 C dyz 406 2.040051 16 H py
Vector 322 Occ=0.000000D+00 E= 4.855847D+00
MO Center= -5.9D-01, 9.8D-02, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.013750 9 C s 271 2.905968 10 N s
155 2.775985 6 C s 389 -2.563981 15 H s
122 2.410374 5 C s 39 2.394145 2 N s
113 -2.327917 4 C dxz 151 -2.329066 6 C s
114 -2.218794 4 C dyy 93 -2.127580 4 C s
Vector 323 Occ=0.000000D+00 E= 4.936325D+00
MO Center= -9.1D-01, -1.1D-01, -9.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.113076 2 N dxy 54 -1.058748 2 N dxy
51 -0.996077 2 N dyz 57 0.954000 2 N dyz
112 0.595736 4 C dxy 115 -0.571534 4 C dyz
279 0.550891 10 N dxx 284 -0.548535 10 N dzz
285 -0.503953 10 N dxx 290 0.496475 10 N dzz
Vector 324 Occ=0.000000D+00 E= 4.948009D+00
MO Center= 7.9D-02, -9.4D-01, 1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.779818 2 N dxy 54 -0.766404 2 N dxy
51 -0.752918 2 N dyz 57 0.733701 2 N dyz
279 -0.713275 10 N dxx 285 0.699324 10 N dxx
284 0.658106 10 N dzz 290 -0.646097 10 N dzz
283 0.642835 10 N dyz 289 -0.625176 10 N dyz
Vector 325 Occ=0.000000D+00 E= 4.950480D+00
MO Center= -5.8D-02, -3.3D-01, -2.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.509268 10 N s 39 -3.585886 2 N s
273 2.367535 10 N py 213 -2.299328 8 C s
230 -1.986850 8 C dyy 216 -1.696345 8 C pz
214 -1.552856 8 C px 300 -1.546327 11 O s
126 1.476218 5 C s 186 -1.476388 7 C py
Vector 326 Occ=0.000000D+00 E= 4.966435D+00
MO Center= 2.5D-01, -1.1D+00, 3.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.220340 10 N dxy 283 -1.112454 10 N dyz
286 -1.106081 10 N dxy 289 1.008781 10 N dyz
228 -0.482173 8 C dxy 231 0.440583 8 C dyz
47 0.436994 2 N dxx 51 -0.431489 2 N dyz
57 0.413422 2 N dyz 52 -0.402689 2 N dzz
Vector 327 Occ=0.000000D+00 E= 4.976179D+00
MO Center= -1.1D+00, 4.5D-03, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.856097 2 N dxx 52 -0.849793 2 N dzz
53 -0.755063 2 N dxx 58 0.747309 2 N dzz
280 -0.531643 10 N dxy 286 0.468607 10 N dxy
283 0.432587 10 N dyz 116 0.405125 4 C dzz
284 -0.403773 10 N dzz 111 -0.395405 4 C dxx
Vector 328 Occ=0.000000D+00 E= 5.105236D+00
MO Center= 9.8D-01, -1.8D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.854781 11 O px 299 -0.801762 11 O pz
293 -0.697323 11 O px 295 0.654547 11 O pz
336 -0.589208 13 O px 301 -0.556396 11 O px
338 0.552551 13 O pz 303 0.523185 11 O pz
332 0.485843 13 O px 334 -0.455425 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.126849D+00
MO Center= -6.8D-01, -5.9D-01, -6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.659805 3 O px 67 -0.620101 3 O pz
297 -0.618258 11 O px 299 0.580287 11 O pz
61 -0.540986 3 O px 7 -0.507018 1 O px
63 0.508436 3 O pz 293 0.497204 11 O px
9 0.476738 1 O pz 295 -0.466845 11 O pz
Vector 330 Occ=0.000000D+00 E= 5.130032D+00
MO Center= -2.4D-01, -1.4D+00, -1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.851695 13 O px 338 -0.801004 13 O pz
332 -0.688597 13 O px 334 0.647638 13 O pz
340 -0.609394 13 O px 342 0.573233 13 O pz
276 -0.556600 10 N px 7 -0.546131 1 O px
278 0.521880 10 N pz 9 0.513353 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.140856D+00
MO Center= -2.0D+00, 5.4D-01, -2.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.771286 1 O px 65 0.774726 3 O px
67 -0.729378 3 O pz 9 -0.725540 1 O pz
44 -0.711247 2 N px 46 0.663958 2 N pz
3 -0.622267 1 O px 61 -0.624764 3 O px
5 0.585545 1 O pz 63 0.588181 3 O pz
Vector 332 Occ=0.000000D+00 E= 5.147478D+00
MO Center= -3.0D-01, 1.2D+00, -4.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 2.701257 9 C dxy 184 2.652245 7 C s
260 2.580692 9 C dyz 242 2.345599 9 C s
231 2.313405 8 C dyz 126 2.228195 5 C s
228 2.196033 8 C dxy 201 -2.155785 7 C dyy
113 -2.054429 4 C dxz 271 -2.029716 10 N s
Vector 333 Occ=0.000000D+00 E= 5.155334D+00
MO Center= -7.6D-01, -4.1D-01, -7.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.079780 6 C s 242 -2.982621 9 C s
133 -2.875122 5 C pz 131 -2.700361 5 C px
188 2.501300 7 C s 101 -2.396262 4 C s
130 -2.378386 5 C s 155 2.155740 6 C s
72 -1.851858 3 O s 213 1.828772 8 C s
Vector 334 Occ=0.000000D+00 E= 5.176944D+00
MO Center= 1.9D+00, 6.7D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.130708 14 O px 367 -1.065781 14 O pz
189 -0.971784 7 C px 191 0.916189 7 C pz
361 -0.900745 14 O px 363 0.849251 14 O pz
369 -0.843437 14 O px 218 0.811180 8 C px
371 0.795178 14 O pz 220 -0.766590 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.222775D+00
MO Center= -4.0D-01, -1.0D+00, -3.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.848901 7 C s 399 1.723638 16 H s
242 1.671425 9 C s 240 1.516825 9 C py
126 1.452743 5 C s 343 -1.445517 13 O s
155 -1.283105 6 C s 275 1.052408 10 N s
277 -1.047593 10 N py 271 -1.015292 10 N s
Vector 336 Occ=0.000000D+00 E= 5.225850D+00
MO Center= -9.9D-01, -3.2D-01, -1.0D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.100874 6 C s 101 -4.340671 4 C s
130 -4.340619 5 C s 45 -4.117942 2 N py
72 -3.939881 3 O s 188 3.500355 7 C s
343 3.417707 13 O s 131 -3.375797 5 C px
133 -3.297014 5 C pz 132 -3.103545 5 C py
Vector 337 Occ=0.000000D+00 E= 5.239800D+00
MO Center= 8.1D-01, -1.3D+00, 9.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.117933 11 O s 275 -3.539004 10 N s
130 2.659610 5 C s 278 -2.504325 10 N pz
276 -2.342358 10 N px 43 -2.176079 2 N s
190 -1.893742 7 C py 101 1.855541 4 C s
186 1.857790 7 C py 162 1.804344 6 C pz
Vector 338 Occ=0.000000D+00 E= 5.244585D+00
MO Center= -1.0D+00, 1.1D-01, -1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.315473 2 N s 275 -3.668669 10 N s
14 -2.810382 1 O s 130 2.401191 5 C s
188 -2.397983 7 C s 219 -1.908485 8 C py
101 1.869815 4 C s 304 1.724642 11 O s
159 -1.666892 6 C s 133 1.636537 5 C pz
Vector 339 Occ=0.000000D+00 E= 5.339424D+00
MO Center= 2.5D-02, 8.4D-01, -5.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.723737 2 N s 95 -2.179637 4 C py
182 2.177549 7 C py 154 -1.779218 6 C pz
115 -1.749436 4 C dyz 126 -1.714317 5 C s
112 -1.695355 4 C dxy 123 -1.685045 5 C px
125 -1.689343 5 C pz 202 -1.686183 7 C dyz
Vector 340 Occ=0.000000D+00 E= 5.382021D+00
MO Center= -5.5D-01, -6.4D-02, -5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.240037 2 N s 242 -5.933344 9 C s
271 5.515877 10 N s 126 -5.059524 5 C s
184 -4.265271 7 C s 155 4.227417 6 C s
114 -4.021913 4 C dyy 97 3.767950 4 C s
93 -3.175725 4 C s 238 3.004661 9 C s
Vector 341 Occ=0.000000D+00 E= 5.510843D+00
MO Center= -7.3D-02, -6.8D-01, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.294921 10 N s 39 -7.303066 2 N s
215 5.176475 8 C py 184 -3.264168 7 C s
98 -2.476508 4 C px 100 -2.461384 4 C pz
209 -2.446617 8 C s 273 2.455805 10 N py
267 -2.418121 10 N s 126 2.341656 5 C s
Vector 342 Occ=0.000000D+00 E= 5.604175D+00
MO Center= 4.3D-01, -1.2D+00, 5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 2.576759 10 N dyz 286 2.412977 10 N dxy
215 -2.060543 8 C py 273 -1.854121 10 N py
229 -1.715186 8 C dxz 231 -1.670669 8 C dyz
228 -1.387461 8 C dxy 230 1.343951 8 C dyy
213 -1.281930 8 C s 242 1.206611 9 C s
Vector 343 Occ=0.000000D+00 E= 5.645265D+00
MO Center= -6.1D-01, 3.0D-02, -6.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.819836 4 C dyz 112 2.425799 4 C dxy
54 2.015083 2 N dxy 126 2.009548 5 C s
57 1.914481 2 N dyz 230 -1.915148 8 C dyy
229 1.660728 8 C dxz 184 -1.627639 7 C s
143 -1.361632 5 C dyy 97 -1.348638 4 C s
Vector 344 Occ=0.000000D+00 E= 5.677757D+00
MO Center= -8.8D-01, -4.3D-01, -8.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.024865 8 C py 100 -1.665670 4 C pz
273 1.637529 10 N py 98 -1.570258 4 C px
42 -1.560067 2 N pz 40 -1.517162 2 N px
57 -1.513580 2 N dyz 112 -1.442682 4 C dxy
231 1.404467 8 C dyz 287 -1.398878 10 N dxz
Vector 345 Occ=0.000000D+00 E= 5.774689D+00
MO Center= -3.3D-01, -3.2D-01, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.815838 9 C s 115 3.744128 4 C dyz
112 3.611016 4 C dxy 238 2.865126 9 C s
259 2.801831 9 C dyy 57 2.775279 2 N dyz
228 2.698239 8 C dxy 231 2.642811 8 C dyz
257 2.640171 9 C dxy 54 2.623713 2 N dxy
Vector 346 Occ=0.000000D+00 E= 5.950158D+00
MO Center= 1.7D+00, 2.7D-01, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.658394 6 C s 186 -2.417423 7 C py
229 2.263143 8 C dxz 216 -1.848712 8 C pz
130 -1.818393 5 C s 228 -1.822948 8 C dxy
322 1.803500 12 H s 214 -1.783160 8 C px
231 -1.738473 8 C dyz 126 -1.545344 5 C s
Vector 347 Occ=0.000000D+00 E= 6.233204D+00
MO Center= 1.7D+00, 2.0D-01, 1.8D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.933857 8 C s 184 -1.938917 7 C s
200 -1.830055 7 C dxz 271 1.817456 10 N s
155 1.756168 6 C s 215 1.689853 8 C py
201 1.590232 7 C dyy 231 -1.380985 8 C dyz
367 -1.196739 14 O pz 242 -1.169515 9 C s
Vector 348 Occ=0.000000D+00 E= 6.387631D+00
MO Center= 1.3D+00, -1.4D+00, 1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 2.923514 8 C dyz 228 2.757331 8 C dxy
201 -2.685759 7 C dyy 155 -2.523173 6 C s
184 2.074560 7 C s 229 1.944576 8 C dxz
242 1.894975 9 C s 97 -1.807442 4 C s
126 1.738437 5 C s 180 -1.673464 7 C s
Vector 349 Occ=0.000000D+00 E= 6.409640D+00
MO Center= -1.9D+00, 5.6D-01, -2.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.939531 4 C dyy 56 -2.267086 2 N dyy
213 -1.903379 8 C s 238 -1.652690 9 C s
122 -1.614735 5 C s 39 1.606499 2 N s
126 1.589811 5 C s 35 -1.493320 2 N s
184 1.494367 7 C s 155 -1.443770 6 C s
Vector 350 Occ=0.000000D+00 E= 6.502122D+00
MO Center= 4.0D-01, -1.7D+00, 5.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.594045 7 C s 337 1.434345 13 O py
343 1.368710 13 O s 269 1.361631 10 N py
214 -1.253012 8 C px 268 1.229602 10 N px
216 -1.221290 8 C pz 270 1.178194 10 N pz
215 -1.156371 8 C py 304 -1.153141 11 O s
Vector 351 Occ=0.000000D+00 E= 6.527877D+00
MO Center= -1.6D+00, 1.4D-01, -1.7D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.273047 2 N py 99 -1.944192 4 C py
242 -1.767379 9 C s 41 1.699196 2 N py
57 -1.497574 2 N dyz 54 -1.414477 2 N dxy
14 -1.334033 1 O s 8 1.275819 1 O py
66 1.270257 3 O py 72 1.250013 3 O s
Vector 352 Occ=0.000000D+00 E= 6.841549D+00
MO Center= 6.8D-01, -2.6D+00, 9.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.823016 13 O dzz 347 0.771992 13 O dxx
348 -0.636946 13 O dxy 351 0.455601 13 O dyz
312 -0.441951 11 O dyz 309 0.433729 11 O dxy
358 0.404261 13 O dzz 353 -0.379177 13 O dxx
354 0.316637 13 O dxy 357 -0.227212 13 O dyz
Vector 353 Occ=0.000000D+00 E= 6.849949D+00
MO Center= -2.2D+00, 8.6D-01, -2.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.700420 1 O dyz 77 -0.640162 3 O dxy
18 -0.631764 1 O dxx 19 -0.630421 1 O dxy
23 0.570043 1 O dzz 80 0.524081 3 O dyz
81 -0.459040 3 O dzz 76 0.404857 3 O dxx
28 -0.328770 1 O dyz 24 0.313490 1 O dxx
Vector 354 Occ=0.000000D+00 E= 6.859595D+00
MO Center= -1.1D+00, -1.8D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.635178 11 O dxy 81 -0.610621 3 O dzz
312 -0.592163 11 O dyz 76 0.580252 3 O dxx
18 0.490839 1 O dxx 23 -0.471601 1 O dzz
77 -0.391535 3 O dxy 315 -0.324930 11 O dxy
377 0.324414 14 O dxy 380 -0.308346 14 O dyz
Vector 355 Occ=0.000000D+00 E= 6.863634D+00
MO Center= 5.0D-01, -9.1D-01, 6.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.988599 11 O dxy 312 -0.921449 11 O dyz
315 -0.507224 11 O dxy 318 0.475673 11 O dyz
377 0.476779 14 O dxy 380 -0.449150 14 O dyz
81 0.390716 3 O dzz 76 -0.368359 3 O dxx
348 0.364708 13 O dxy 18 -0.329199 1 O dxx
Vector 356 Occ=0.000000D+00 E= 6.947990D+00
MO Center= -2.2D+00, 5.0D-01, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.658634 2 N s 97 -1.445035 4 C s
213 -1.347397 8 C s 78 -1.250291 3 O dxz
20 -1.122631 1 O dxz 39 0.867781 2 N s
216 0.812652 8 C pz 100 0.781638 4 C pz
155 -0.771047 6 C s 214 0.734657 8 C px
Vector 357 Occ=0.000000D+00 E= 6.952723D+00
MO Center= -3.4D-02, -2.0D+00, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.799445 4 C s 275 -1.474443 10 N s
349 1.470641 13 O dxz 242 -1.130079 9 C s
126 -1.064309 5 C s 215 -0.921366 8 C py
300 -0.853497 11 O s 155 0.821292 6 C s
355 -0.790124 13 O dxz 274 0.733520 10 N pz
Vector 358 Occ=0.000000D+00 E= 6.987682D+00
MO Center= -1.7D+00, 5.0D-02, -1.8D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.320055 9 C s 213 -3.235179 8 C s
99 2.619986 4 C py 97 -2.434103 4 C s
41 -1.882185 2 N py 244 1.826492 9 C py
216 1.724320 8 C pz 214 1.628635 8 C px
100 -1.237292 4 C pz 20 1.117642 1 O dxz
Vector 359 Occ=0.000000D+00 E= 7.018534D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.858728 13 O dxy 351 -0.834399 13 O dyz
308 0.750546 11 O dxx 313 -0.752841 11 O dzz
354 -0.593271 13 O dxy 357 0.577131 13 O dyz
319 0.521525 11 O dzz 314 -0.518542 11 O dxx
285 -0.334991 10 N dxx 290 0.314026 10 N dzz
Vector 360 Occ=0.000000D+00 E= 7.040420D+00
MO Center= -2.2D+00, 6.7D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.844196 1 O dxy 80 -0.742142 3 O dyz
22 -0.711035 1 O dyz 77 0.702823 3 O dxy
25 -0.601701 1 O dxy 54 -0.563398 2 N dxy
57 0.526980 2 N dyz 86 0.528822 3 O dyz
28 0.508144 1 O dyz 83 -0.502143 3 O dxy
Vector 361 Occ=0.000000D+00 E= 7.054904D+00
MO Center= 1.1D+00, -1.9D+00, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 -0.767497 13 O dyz 348 0.730703 13 O dxy
313 0.621836 11 O dzz 308 -0.616928 11 O dxx
357 0.507080 13 O dyz 377 -0.501947 14 O dxy
354 -0.482749 13 O dxy 347 0.477759 13 O dxx
380 0.473222 14 O dyz 314 0.421666 11 O dxx
Vector 362 Occ=0.000000D+00 E= 7.075373D+00
MO Center= 1.9D+00, 6.9D-01, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.978739 14 O dxx 381 -0.954640 14 O dzz
382 -0.643695 14 O dxx 387 0.627864 14 O dzz
203 0.361349 7 C dzz 198 -0.356679 7 C dxx
380 -0.335740 14 O dyz 369 0.286893 14 O px
371 -0.269592 14 O pz 386 0.212103 14 O dyz
Vector 363 Occ=0.000000D+00 E= 7.077607D+00
MO Center= -2.1D+00, 5.6D-01, -2.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.958626 3 O dxy 19 0.951657 1 O dxy
80 0.946866 3 O dyz 22 -0.854924 1 O dyz
83 0.657428 3 O dxy 25 -0.652430 1 O dxy
86 -0.649215 3 O dyz 28 0.586475 1 O dyz
40 -0.389711 2 N px 42 0.365454 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.098763D+00
MO Center= 1.8D+00, -2.5D-01, 1.9D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.149244 14 O dxy 380 -1.042759 14 O dyz
383 -0.757091 14 O dxy 386 0.687649 14 O dyz
309 -0.641396 11 O dxy 312 0.614781 11 O dyz
351 -0.440931 13 O dyz 348 0.431052 13 O dxy
315 0.415226 11 O dxy 318 -0.395092 11 O dyz
Vector 365 Occ=0.000000D+00 E= 7.171721D+00
MO Center= 5.7D-01, -1.3D+00, 7.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.132420 9 C s 97 -1.840542 4 C s
155 -1.689769 6 C s 126 0.964291 5 C s
300 -0.968630 11 O s 244 0.886140 9 C py
186 0.753663 7 C py 275 -0.719260 10 N s
231 0.709139 8 C dyz 312 -0.705201 11 O dyz
Vector 366 Occ=0.000000D+00 E= 7.190265D+00
MO Center= -1.5D+00, 6.2D-02, -1.6D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.668016 9 C s 126 1.493536 5 C s
97 -1.486060 4 C s 213 -1.258468 8 C s
155 -1.140981 6 C s 41 1.115092 2 N py
184 0.949261 7 C s 244 0.796742 9 C py
216 0.791770 8 C pz 231 0.705766 8 C dyz
Vector 367 Occ=0.000000D+00 E= 7.229230D+00
MO Center= 1.4D+00, -1.6D+00, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.112368 10 N s 215 1.651522 8 C py
184 -1.337993 7 C s 242 1.150563 9 C s
300 -1.121462 11 O s 186 1.103885 7 C py
214 1.009171 8 C px 230 -1.011981 8 C dyy
310 0.989888 11 O dxz 274 -0.983590 10 N pz
Vector 368 Occ=0.000000D+00 E= 7.309453D+00
MO Center= -9.7D-01, -8.2D-02, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.179235 2 N s 126 -2.302815 5 C s
242 -2.288731 9 C s 100 2.093268 4 C pz
98 1.985527 4 C px 43 1.842987 2 N s
155 1.733068 6 C s 42 1.688676 2 N pz
40 1.582975 2 N px 275 1.224892 10 N s
Vector 369 Occ=0.000000D+00 E= 7.349201D+00
MO Center= 2.7D-01, -9.7D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.880746 10 N s 39 -3.506780 2 N s
215 3.392913 8 C py 275 2.368901 10 N s
213 -1.888381 8 C s 273 1.835408 10 N py
184 -1.731400 7 C s 98 -1.668910 4 C px
97 1.640907 4 C s 100 -1.639494 4 C pz
Vector 370 Occ=0.000000D+00 E= 7.465110D+00
MO Center= 1.2D+00, -6.4D-01, 1.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.600655 14 O s 271 -3.766627 10 N s
155 -3.040278 6 C s 300 2.055150 11 O s
339 1.918729 13 O s 186 1.834341 7 C py
187 -1.751724 7 C pz 321 -1.759701 12 H s
370 -1.674508 14 O py 216 1.625727 8 C pz
Vector 371 Occ=0.000000D+00 E= 7.497478D+00
MO Center= 1.0D+00, -6.8D-01, 1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.311147 14 O s 300 -2.657172 11 O s
215 -2.184928 8 C py 187 -2.107646 7 C pz
275 -2.042753 10 N s 185 -1.946655 7 C px
273 -1.908903 10 N py 180 -1.832469 7 C s
155 -1.716778 6 C s 184 1.722829 7 C s
Vector 372 Occ=0.000000D+00 E= 7.507798D+00
MO Center= -1.2D+00, 5.6D-01, -1.4D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.987874 14 O s 242 3.097650 9 C s
10 -2.700072 1 O s 68 -2.620031 3 O s
43 -2.421001 2 N s 155 -2.149344 6 C s
271 -1.620896 10 N s 180 -1.543343 7 C s
159 1.502659 6 C s 187 -1.478777 7 C pz
Vector 373 Occ=0.000000D+00 E= 7.544776D+00
MO Center= -3.3D-02, -9.5D-01, 5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.688209 11 O s 339 -3.395850 13 O s
68 3.264157 3 O s 41 3.032427 2 N py
10 -2.775782 1 O s 99 -2.783030 4 C py
214 2.607111 8 C px 216 2.583331 8 C pz
272 -2.426331 10 N px 274 -2.395750 10 N pz
Vector 374 Occ=0.000000D+00 E= 7.570143D+00
MO Center= -7.5D-01, -3.6D-01, -7.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.698356 9 C s 41 -4.239339 2 N py
10 4.162213 1 O s 68 -3.792119 3 O s
99 3.617913 4 C py 300 3.443460 11 O s
339 -3.362436 13 O s 216 2.679848 8 C pz
214 2.569899 8 C px 273 -2.429133 10 N py
Vector 375 Occ=0.000000D+00 E= 7.639609D+00
MO Center= 1.6D+00, -4.8D-01, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.768754 13 O s 242 -2.770558 9 C s
275 2.633689 10 N s 273 2.512963 10 N py
216 -2.457120 8 C pz 214 -2.353363 8 C px
300 -2.363504 11 O s 186 -2.109098 7 C py
213 -1.799544 8 C s 184 1.687446 7 C s
Vector 376 Occ=0.000000D+00 E= 7.684077D+00
MO Center= 2.0D+00, 5.1D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.426067 8 C py 372 -2.322698 14 O s
321 -2.064526 12 H s 186 1.973225 7 C py
328 -1.868743 12 H py 213 1.849327 8 C s
185 1.616155 7 C px 187 1.527775 7 C pz
370 -1.370967 14 O py 371 1.371374 14 O pz
Vector 377 Occ=0.000000D+00 E= 8.742578D+00
MO Center= 2.9D-02, 5.7D-01, -2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.737828 9 C s 97 3.686139 4 C s
213 3.229039 8 C s 122 3.185700 5 C s
43 -2.923037 2 N s 93 2.694241 4 C s
151 2.615134 6 C s 180 2.510850 7 C s
209 2.437099 8 C s 242 2.228754 9 C s
Vector 378 Occ=0.000000D+00 E= 8.823407D+00
MO Center= 2.0D-01, 8.1D-01, 1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.495200 6 C s 238 -4.033791 9 C s
184 3.363821 7 C s 126 3.092185 5 C s
97 -3.010954 4 C s 213 -2.966136 8 C s
180 2.080072 7 C s 122 2.048383 5 C s
163 -1.703738 6 C dxx 166 -1.700295 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.865652D+00
MO Center= 2.9D-01, 5.3D-01, 2.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.271831 8 C s 209 3.754605 8 C s
180 3.450944 7 C s 97 -3.302693 4 C s
122 -3.164965 5 C s 184 3.008651 7 C s
275 -2.850048 10 N s 93 -2.741699 4 C s
43 2.386608 2 N s 126 -1.899608 5 C s
Vector 380 Occ=0.000000D+00 E= 9.042598D+00
MO Center= 5.4D-02, 6.9D-01, -8.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.565966 4 C s 184 5.222673 7 C s
155 -3.953246 6 C s 242 -3.539203 9 C s
93 3.418893 4 C s 180 2.852163 7 C s
151 -2.704474 6 C s 238 -2.364448 9 C s
43 -2.250707 2 N s 213 -2.159579 8 C s
Vector 381 Occ=0.000000D+00 E= 9.054427D+00
MO Center= 2.0D-01, 5.3D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.223152 8 C s 126 4.610658 5 C s
242 -4.619262 9 C s 184 -3.561944 7 C s
122 3.361137 5 C s 159 3.273922 6 C s
209 3.034541 8 C s 130 -2.504485 5 C s
155 -2.485261 6 C s 188 2.454015 7 C s
Vector 382 Occ=0.000000D+00 E= 9.185467D+00
MO Center= 1.4D-01, 1.0D+00, 5.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.836104 6 C s 126 -7.023708 5 C s
97 6.867742 4 C s 242 -6.596941 9 C s
184 -6.420862 7 C s 213 6.072173 8 C s
151 3.165482 6 C s 122 -2.471218 5 C s
238 -2.324769 9 C s 130 2.100308 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282456D+01
MO Center= -7.6D-01, -2.7D-01, -7.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.881177 2 N s 35 5.357212 2 N s
271 -4.674471 10 N s 267 -4.127769 10 N s
47 -2.562769 2 N dxx 52 -2.562453 2 N dzz
50 -2.536285 2 N dyy 56 -2.118427 2 N dyy
53 -2.104695 2 N dxx 58 -2.103124 2 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284360D+01
MO Center= -7.2D-02, -8.6D-01, 5.5D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.154220 10 N s 267 5.265526 10 N s
39 4.481529 2 N s 35 4.152648 2 N s
279 -2.556645 10 N dxx 282 -2.553691 10 N dyy
284 -2.556506 10 N dzz 285 -2.184208 10 N dxx
290 -2.182473 10 N dzz 288 -2.161010 10 N dyy
Vector 385 Occ=0.000000D+00 E= 1.790077D+01
MO Center= 1.5D+00, -1.3D+00, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.046343 10 N s 296 4.994195 11 O s
300 4.672560 11 O s 304 -4.198799 11 O s
335 4.019711 13 O s 364 -3.962870 14 O s
339 3.764586 13 O s 368 -3.621430 14 O s
159 -3.462886 6 C s 343 -2.850285 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794407D+01
MO Center= -1.7D+00, 5.5D-01, -1.9D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.377485 2 N s 64 5.096099 3 O s
68 5.030384 3 O s 6 4.892477 1 O s
159 4.897973 6 C s 10 4.672448 1 O s
72 -4.478523 3 O s 14 -4.452312 1 O s
130 -4.172621 5 C s 101 -3.798183 4 C s
Vector 387 Occ=0.000000D+00 E= 1.796140D+01
MO Center= 1.1D+00, -3.0D-01, 1.2D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.648534 14 O s 368 5.546959 14 O s
275 4.964693 10 N s 339 3.890329 13 O s
335 3.852239 13 O s 343 -3.674775 13 O s
43 2.862769 2 N s 376 -2.506844 14 O dxx
381 -2.506179 14 O dzz 379 -2.492713 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812998D+01
MO Center= -2.1D+00, 5.0D-01, -2.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.337076 1 O s 72 -7.093111 3 O s
10 -5.925879 1 O s 68 5.885152 3 O s
45 -5.723853 2 N py 6 -5.128666 1 O s
64 5.074967 3 O s 18 2.314172 1 O dxx
21 2.314721 1 O dyy 23 2.315104 1 O dzz
Vector 389 Occ=0.000000D+00 E= 1.815547D+01
MO Center= 1.1D+00, -1.9D+00, 1.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.140836 11 O s 343 -7.161040 13 O s
300 -6.545973 11 O s 339 5.769492 13 O s
296 -5.154392 11 O s 335 4.618166 13 O s
276 -3.992151 10 N px 278 -3.977182 10 N pz
277 -2.840507 10 N py 130 2.429636 5 C s
Vector 390 Occ=0.000000D+00 E= 3.500823D+01
MO Center= 2.6D-01, 1.2D+00, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.979595 6 C s 151 4.393348 6 C s
147 -3.087250 6 C s 213 3.037215 8 C s
97 2.887029 4 C s 122 2.854021 5 C s
242 2.823016 9 C s 238 2.734027 9 C s
43 -2.619795 2 N s 130 2.612925 5 C s
Vector 391 Occ=0.000000D+00 E= 3.591279D+01
MO Center= -3.4D-03, 1.1D+00, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.061382 5 C s 155 -5.284451 6 C s
213 4.401647 8 C s 122 4.308204 5 C s
159 4.157643 6 C s 118 -3.188011 5 C s
130 -3.159917 5 C s 242 -3.119016 9 C s
188 3.009225 7 C s 101 -2.842746 4 C s
Vector 392 Occ=0.000000D+00 E= 3.605258D+01
MO Center= 3.9D-01, 9.4D-01, 3.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.915075 4 C s 184 5.261089 7 C s
126 -5.026538 5 C s 180 3.935686 7 C s
176 -3.056680 7 C s 122 -2.836830 5 C s
213 2.588878 8 C s 118 2.443910 5 C s
209 2.249238 8 C s 198 -2.109589 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.625096D+01
MO Center= 3.5D-01, 3.3D-01, 3.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.475876 8 C s 184 6.350134 7 C s
97 -4.528832 4 C s 238 -4.460481 9 C s
151 3.223318 6 C s 180 3.121492 7 C s
176 -2.716334 7 C s 126 2.343032 5 C s
234 2.310325 9 C s 201 -2.233974 7 C dyy
Vector 394 Occ=0.000000D+00 E= 3.635022D+01
MO Center= -2.1D-01, 1.5D-01, -2.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.954444 4 C s 213 -6.580208 8 C s
93 4.214972 4 C s 209 -3.699424 8 C s
43 -3.630311 2 N s 89 -3.493303 4 C s
205 3.033980 8 C s 111 -2.622754 4 C dxx
116 -2.632280 4 C dzz 114 -2.595637 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.665126D+01
MO Center= 1.2D-01, 4.0D-01, 9.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.451692 7 C s 242 5.127963 9 C s
238 4.942725 9 C s 213 -4.847243 8 C s
155 -4.341441 6 C s 97 -3.669545 4 C s
126 3.609076 5 C s 151 -3.492501 6 C s
234 -3.016103 9 C s 180 2.465268 7 C s
Vector 396 Occ=0.000000D+00 E= 5.104058D+01
MO Center= -8.7D-01, -1.8D-01, -9.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.819812 2 N s 271 -4.773619 10 N s
35 4.428985 2 N s 31 -3.658630 2 N s
267 -3.162782 10 N s 263 2.615715 10 N s
53 -2.271991 2 N dxx 58 -2.270291 2 N dzz
30 2.154496 2 N s 47 -2.152663 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.126847D+01
MO Center= 3.2D-02, -9.5D-01, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.071152 10 N s 39 4.955113 2 N s
267 4.386606 10 N s 263 -3.676577 10 N s
35 3.164315 2 N s 31 -2.626116 2 N s
285 -2.332439 10 N dxx 290 -2.333892 10 N dzz
288 -2.304091 10 N dyy 262 2.158460 10 N s
Vector 398 Occ=0.000000D+00 E= 6.763913D+01
MO Center= 1.4D+00, -1.4D+00, 1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.761594 10 N s 300 4.741839 11 O s
304 -4.541269 11 O s 159 -4.058122 6 C s
339 3.806977 13 O s 368 -3.629109 14 O s
296 3.425259 11 O s 343 -3.107640 13 O s
292 -2.866044 11 O s 335 2.777216 13 O s
Vector 399 Occ=0.000000D+00 E= 6.777099D+01
MO Center= -1.9D+00, 5.6D-01, -2.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.603128 2 N s 159 5.520353 6 C s
68 5.272941 3 O s 72 -5.125929 3 O s
14 -4.850327 1 O s 130 -4.857719 5 C s
10 4.792091 1 O s 101 -4.394391 4 C s
133 -4.261313 5 C pz 131 -4.142414 5 C px
Vector 400 Occ=0.000000D+00 E= 6.787618D+01
MO Center= 1.2D+00, -4.1D-01, 1.3D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.768390 14 O s 275 5.594829 10 N s
343 -4.562655 13 O s 339 4.310328 13 O s
364 3.917198 14 O s 360 -3.336937 14 O s
335 2.862370 13 O s 43 2.438948 2 N s
331 -2.440577 13 O s 213 -2.076275 8 C s
Vector 401 Occ=0.000000D+00 E= 6.845544D+01
MO Center= -2.1D+00, 5.5D-01, -2.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.443126 1 O s 72 -8.060473 3 O s
45 -6.659612 2 N py 10 -6.247877 1 O s
68 6.106031 3 O s 6 -3.621624 1 O s
64 3.512781 3 O s 2 3.127731 1 O s
60 -3.039764 3 O s 24 1.992508 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.865727D+01
MO Center= 1.3D+00, -1.9D+00, 1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.449911 11 O s 343 -7.995766 13 O s
300 -7.071945 11 O s 339 5.892199 13 O s
276 -4.627800 10 N px 278 -4.615682 10 N pz
296 -3.649517 11 O s 277 -3.238357 10 N py
292 3.247844 11 O s 335 3.064486 13 O s
center of mass
--------------
x = -0.01400545 y = -0.05624591 z = -0.00928924
moments of inertia (a.u.)
------------------
3052.830779466279 424.506067980408 -1473.930177555506
424.506067980408 2971.582387980976 588.348674488443
-1473.930177555506 588.348674488443 2776.486521358368
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.169551 0.216007 0.216007 -0.601565
1 0 1 0 -1.331616 1.425098 1.425098 -4.181812
1 0 0 1 -0.054967 0.082319 0.082319 -0.219605
2 2 0 0 -69.384442 -376.794844 -376.794844 684.205245
2 1 1 0 -1.451141 106.330417 106.330417 -214.111974
2 1 0 1 -14.466112 -381.322609 -381.322609 748.179106
2 0 2 0 -79.931741 -406.128283 -406.128283 732.324824
2 0 1 1 0.778027 149.314572 149.314572 -297.851116
2 0 0 2 -71.134205 -447.685864 -447.685864 824.237524
Line search:
step= 1.00 grad=-7.8D-03 hess= 4.4D-03 energy= -716.125288 mode=downhill
new step= 0.88 predicted energy= -716.125350
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.15356336 1.71493839 -2.45466827
2 N 7.0000 -1.79635503 0.64076712 -1.97214984
3 O 8.0000 -2.25679725 -0.43863643 -2.35878724
4 C 6.0000 -0.79921138 0.64853279 -0.91241581
5 C 6.0000 -0.24876777 1.87950081 -0.44341472
6 C 6.0000 0.70111294 1.96840749 0.55860497
7 C 6.0000 1.09879744 0.72795521 1.09885946
8 C 6.0000 0.55856363 -0.51770957 0.64466355
9 C 6.0000 -0.40674800 -0.55319975 -0.37911446
10 N 7.0000 0.96609772 -1.75921655 1.19626437
11 O 8.0000 1.82641270 -1.74121835 2.11023087
12 H 1.0000 2.16670690 -0.21850194 2.32147914
13 O 8.0000 0.48541124 -2.81906450 0.78630889
14 O 8.0000 2.02779980 0.74274998 2.08340813
15 H 1.0000 -0.65106064 2.75208847 -0.95297228
16 H 1.0000 -0.80290043 -1.49570692 -0.71008180
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 764.3667460851
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4582003840 -4.1577597755 -0.0713112858
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.48512E-07
Largest S eigenvalue : 8.86147E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.49D-07 1.26D-06 1.95D-06 5.67D-06 8.86D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 6648.6
Time prior to 1st pass: 6648.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1252932360 -1.48D+03 1.31D-04 5.51D-04 6681.2
d= 0,ls=0.0,diis 2 -716.1253581782 -6.49D-05 1.95D-05 3.23D-05 6714.2
d= 0,ls=0.0,diis 3 -716.1253529976 5.18D-06 1.29D-05 8.57D-05 6747.4
d= 0,ls=0.0,diis 4 -716.1253608161 -7.82D-06 4.13D-06 4.55D-06 6781.1
d= 0,ls=0.0,diis 5 -716.1253610850 -2.69D-07 2.01D-06 1.83D-06 6813.9
Total DFT energy = -716.125361084975
One electron energy = -2508.245789518299
Coulomb energy = 1118.301679902002
Exchange-Corr. energy = -90.547997553782
Nuclear repulsion energy = 764.366746085104
Numeric. integr. density = 93.999969089363
Total iterative time = 165.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905875D+01
MO Center= 1.8D+00, -1.7D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552702 11 O s 292 0.463211 11 O s
304 -0.058703 11 O s 300 0.047286 11 O s
275 0.036923 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905418D+01
MO Center= 4.9D-01, -2.8D+00, 7.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552698 13 O s 331 0.463246 13 O s
343 -0.055425 13 O s 339 0.045590 13 O s
275 0.037318 10 N s 159 -0.025536 6 C s
Vector 3 Occ=2.000000D+00 E=-1.904388D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552694 1 O s 2 0.463242 1 O s
14 -0.056738 1 O s 10 0.044596 1 O s
43 0.041897 2 N s 45 0.028759 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904130D+01
MO Center= -2.3D+00, -4.4D-01, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552695 3 O s 60 0.463247 3 O s
72 -0.055779 3 O s 68 0.044956 3 O s
43 0.041601 2 N s 45 -0.027890 2 N py
159 0.027089 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903089D+01
MO Center= 2.0D+00, 7.4D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552706 14 O s 360 0.463231 14 O s
368 0.040881 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444734D+01
MO Center= 9.7D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559274 10 N s 263 0.457647 10 N s
271 0.050283 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443586D+01
MO Center= -1.8D+00, 6.4D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559269 2 N s 31 0.457679 2 N s
39 0.051006 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013312D+01
MO Center= 1.1D+00, 7.3D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565251 7 C s 176 0.452792 7 C s
184 0.054871 7 C s 180 0.034362 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011868D+01
MO Center= 5.6D-01, -5.2D-01, 6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565164 8 C s 205 0.452502 8 C s
213 0.071995 8 C s 209 0.031299 8 C s
275 -0.026048 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010780D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565161 4 C s 89 0.452528 4 C s
97 0.075301 4 C s 43 -0.035193 2 N s
93 0.030661 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008580D+01
MO Center= -4.1D-01, -5.5D-01, -3.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565095 9 C s 234 0.452533 9 C s
238 0.045700 9 C s 155 0.027508 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005658D+01
MO Center= -2.5D-01, 1.9D+00, -4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565178 5 C s 118 0.452852 5 C s
126 0.050200 5 C s 122 0.037140 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993863D+00
MO Center= 7.0D-01, 2.0D+00, 5.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565154 6 C s 147 0.453162 6 C s
151 0.041238 6 C s 155 0.036701 6 C s
242 0.026211 9 C s
Vector 14 Occ=2.000000D+00 E=-1.120420D+00
MO Center= 1.1D+00, -2.0D+00, 1.3D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386885 10 N s 335 0.266481 13 O s
296 0.264256 11 O s 271 0.168733 10 N s
339 0.161059 13 O s 300 0.151850 11 O s
263 -0.138719 10 N s 275 0.099129 10 N s
262 -0.091823 10 N s 331 -0.091776 13 O s
Vector 15 Occ=2.000000D+00 E=-1.111076D+00
MO Center= -2.0D+00, 6.6D-01, -2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390821 2 N s 6 0.271267 1 O s
64 0.261775 3 O s 10 0.158199 1 O s
39 0.153373 2 N s 68 0.153294 3 O s
31 -0.139331 2 N s 43 0.099980 2 N s
2 -0.093037 1 O s 30 -0.092311 2 N s
Vector 16 Occ=2.000000D+00 E=-9.547704D-01
MO Center= 1.4D+00, -1.1D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.292997 14 O s 335 -0.290770 13 O s
296 0.275060 11 O s 339 -0.225867 13 O s
300 0.214486 11 O s 368 0.198160 14 O s
331 0.099916 13 O s 360 -0.099318 14 O s
180 0.098633 7 C s 268 0.095891 10 N px
Vector 17 Occ=2.000000D+00 E=-9.340288D-01
MO Center= -2.0D+00, 6.2D-01, -2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.359948 3 O s 6 0.354071 1 O s
68 -0.267338 3 O s 10 0.261783 1 O s
37 0.207780 2 N py 33 0.145923 2 N py
60 0.123311 3 O s 2 -0.121136 1 O s
59 0.079875 3 O s 1 -0.078478 1 O s
Vector 18 Occ=2.000000D+00 E=-9.291909D-01
MO Center= 1.6D+00, -3.4D-01, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.408940 14 O s 368 0.275029 14 O s
296 -0.239685 11 O s 335 0.196615 13 O s
300 -0.180800 11 O s 339 0.149817 13 O s
360 -0.138213 14 O s 180 0.117487 7 C s
184 0.097599 7 C s 359 -0.089536 14 O s
Vector 19 Occ=2.000000D+00 E=-7.675232D-01
MO Center= 2.1D-03, -9.6D-02, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.262284 8 C s 238 0.235757 9 C s
93 0.232084 4 C s 122 0.132307 5 C s
180 0.116486 7 C s 213 0.101460 8 C s
205 -0.098747 8 C s 335 -0.097376 13 O s
242 0.094800 9 C s 269 0.094935 10 N py
Vector 20 Occ=2.000000D+00 E=-7.122932D-01
MO Center= -1.7D-01, -2.2D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.258628 4 C s 209 -0.220572 8 C s
267 -0.159318 10 N s 275 0.145383 10 N s
269 -0.135089 10 N py 43 -0.133723 2 N s
296 0.133015 11 O s 335 0.127467 13 O s
122 0.122636 5 C s 35 0.120292 2 N s
Vector 21 Occ=2.000000D+00 E=-6.433225D-01
MO Center= 8.1D-02, 7.9D-01, 1.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.255159 6 C s 180 0.217532 7 C s
122 0.199665 5 C s 35 -0.147702 2 N s
64 0.111930 3 O s 267 -0.107206 10 N s
68 0.099487 3 O s 155 0.094898 6 C s
147 -0.093117 6 C s 6 0.091860 1 O s
Vector 22 Occ=2.000000D+00 E=-5.990237D-01
MO Center= -1.9D-01, -1.5D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.331521 9 C s 267 -0.186192 10 N s
35 -0.150631 2 N s 122 -0.143436 5 C s
296 0.137698 11 O s 242 0.132595 9 C s
300 0.127907 11 O s 6 0.120642 1 O s
234 -0.120978 9 C s 10 0.107908 1 O s
Vector 23 Occ=2.000000D+00 E=-5.534293D-01
MO Center= 1.3D-01, 7.7D-01, 6.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.285723 7 C s 122 0.267852 5 C s
35 -0.180194 2 N s 126 0.130999 5 C s
64 0.126439 3 O s 68 0.124175 3 O s
364 0.116289 14 O s 211 -0.108171 8 C py
267 0.108158 10 N s 184 -0.102383 7 C s
Vector 24 Occ=2.000000D+00 E=-5.017055D-01
MO Center= 1.0D+00, -9.2D-01, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.225462 10 N s 300 -0.204728 11 O s
335 -0.194313 13 O s 339 -0.183355 13 O s
296 -0.173691 11 O s 209 -0.160475 8 C s
271 0.130335 10 N s 130 -0.111389 5 C s
238 0.110652 9 C s 297 -0.107561 11 O px
Vector 25 Occ=2.000000D+00 E=-4.680933D-01
MO Center= -4.5D-01, 3.3D-01, -5.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.213248 6 C s 35 0.193797 2 N s
68 -0.189947 3 O s 64 -0.178678 3 O s
93 -0.162380 4 C s 10 -0.160528 1 O s
6 -0.150125 1 O s 182 0.129090 7 C py
39 0.108385 2 N s 66 0.108008 3 O py
Vector 26 Occ=2.000000D+00 E=-4.487574D-01
MO Center= -3.3D-01, -1.0D-01, -3.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.167581 1 O s 6 0.149769 1 O s
300 0.135064 11 O s 68 0.132260 3 O s
8 0.126489 1 O py 296 0.124461 11 O s
151 0.123424 6 C s 35 -0.118341 2 N s
66 -0.118384 3 O py 64 0.116497 3 O s
Vector 27 Occ=2.000000D+00 E=-4.307281D-01
MO Center= 9.7D-01, -1.8D+00, 1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240032 10 N px 270 -0.225878 10 N pz
264 0.157066 10 N px 272 0.152188 10 N px
266 -0.147809 10 N pz 274 -0.143152 10 N pz
297 0.127784 11 O px 336 0.127271 13 O px
299 -0.119878 11 O pz 338 -0.119520 13 O pz
Vector 28 Occ=2.000000D+00 E=-4.191663D-01
MO Center= -7.8D-02, 6.3D-02, -8.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.145376 1 O s 68 -0.131355 3 O s
37 -0.128511 2 N py 6 0.127073 1 O s
151 0.124444 6 C s 95 -0.122187 4 C py
296 -0.122552 11 O s 300 -0.118925 11 O s
64 -0.115075 3 O s 45 0.105691 2 N py
Vector 29 Occ=2.000000D+00 E=-4.181714D-01
MO Center= -1.8D+00, 6.1D-01, -2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.242711 2 N px 38 -0.227520 2 N pz
32 0.158966 2 N px 40 0.154445 2 N px
34 -0.149005 2 N pz 42 -0.144945 2 N pz
7 0.131442 1 O px 65 0.128592 3 O px
9 -0.123603 1 O pz 67 -0.120814 3 O pz
Vector 30 Occ=2.000000D+00 E=-4.171839D-01
MO Center= 4.3D-01, -1.1D+00, 5.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.251258 13 O s 335 0.198085 13 O s
337 -0.180856 13 O py 269 0.157912 10 N py
130 0.153416 5 C s 159 -0.141729 6 C s
333 -0.127542 13 O py 101 0.116883 4 C s
341 -0.114581 13 O py 188 -0.107694 7 C s
Vector 31 Occ=2.000000D+00 E=-3.996372D-01
MO Center= -2.5D-01, -2.5D-01, -2.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.166801 3 O s 66 -0.144847 3 O py
93 -0.142516 4 C s 300 -0.141756 11 O s
37 0.138651 2 N py 64 0.133118 3 O s
296 -0.123260 11 O s 270 0.108126 10 N pz
240 -0.104121 9 C py 62 -0.101886 3 O py
Vector 32 Occ=2.000000D+00 E=-3.896063D-01
MO Center= -8.7D-01, 6.6D-01, -9.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.168914 2 N py 68 0.151846 3 O s
10 -0.149429 1 O s 93 0.139821 4 C s
8 -0.137655 1 O py 389 -0.122937 15 H s
64 0.119854 3 O s 6 -0.111987 1 O s
122 -0.110783 5 C s 33 0.109833 2 N py
Vector 33 Occ=2.000000D+00 E=-3.616026D-01
MO Center= 2.5D-01, -1.3D-02, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.134817 14 O s 241 0.125644 9 C pz
239 0.123540 9 C px 364 0.121521 14 O s
182 0.119258 7 C py 366 0.115440 14 O py
399 -0.114515 16 H s 130 -0.100365 5 C s
209 0.097089 8 C s 212 -0.097567 8 C pz
Vector 34 Occ=2.000000D+00 E=-3.023473D-01
MO Center= -8.8D-02, 5.7D-01, -1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.189595 4 C py 240 -0.179875 9 C py
124 -0.147527 5 C py 91 0.131349 4 C py
236 -0.127230 9 C py 399 0.121328 16 H s
180 0.114070 7 C s 99 0.111990 4 C py
398 0.108154 16 H s 120 -0.106345 5 C py
Vector 35 Occ=2.000000D+00 E=-2.891224D-01
MO Center= 1.2D+00, 4.6D-01, 1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.193662 14 O px 367 -0.183201 14 O pz
369 0.169027 14 O px 371 -0.159747 14 O pz
181 0.153153 7 C px 183 -0.143849 7 C pz
361 0.132023 14 O px 363 -0.124891 14 O pz
177 0.099191 7 C px 179 -0.093152 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.700629D-01
MO Center= 1.1D+00, 5.9D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.192786 14 O py 368 0.174896 14 O s
365 0.156088 14 O px 130 -0.147299 5 C s
370 0.147592 14 O py 367 0.146424 14 O pz
362 0.134410 14 O py 369 0.129113 14 O px
275 0.123279 10 N s 371 0.122171 14 O pz
Vector 37 Occ=2.000000D+00 E=-2.568051D-01
MO Center= 3.8D-01, 7.9D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.180761 11 O py 302 0.169801 11 O py
389 0.158422 15 H s 124 0.155181 5 C py
182 0.132834 7 C py 294 0.125405 11 O py
388 0.120282 15 H s 125 -0.115574 5 C pz
154 0.110583 6 C pz 120 0.109370 5 C py
Vector 38 Occ=2.000000D+00 E=-2.354179D-01
MO Center= 4.4D-01, 9.1D-04, 4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.151568 14 O px 367 -0.142882 14 O pz
369 0.135323 14 O px 239 -0.130479 9 C px
94 -0.129446 4 C px 371 -0.127530 14 O pz
241 0.122303 9 C pz 96 0.121633 4 C pz
297 0.117577 11 O px 299 -0.110190 11 O pz
Vector 39 Occ=2.000000D+00 E=-2.144455D-01
MO Center= 1.0D+00, -1.8D+00, 1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.212243 11 O px 336 -0.212670 13 O px
338 0.201447 13 O pz 299 -0.198819 11 O pz
301 0.196902 11 O px 340 -0.191970 13 O px
303 -0.184490 11 O pz 342 0.181965 13 O pz
293 0.145898 11 O px 332 -0.145983 13 O px
Vector 40 Occ=2.000000D+00 E=-2.130571D-01
MO Center= 3.3D-01, -1.3D+00, 4.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.195886 13 O py 341 0.170706 13 O py
338 -0.165678 13 O pz 342 -0.157277 13 O pz
298 0.151939 11 O py 302 0.142179 11 O py
336 -0.140216 13 O px 333 0.137293 13 O py
340 -0.134388 13 O px 366 0.124115 14 O py
Vector 41 Occ=2.000000D+00 E=-2.036675D-01
MO Center= -1.4D+00, -1.1D-01, -1.5D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.190579 2 N s 67 -0.185062 3 O pz
9 -0.173023 1 O pz 65 -0.169895 3 O px
71 -0.169169 3 O pz 7 -0.166129 1 O px
13 -0.154600 1 O pz 69 -0.154175 3 O px
11 -0.149913 1 O px 63 -0.130516 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.020749D-01
MO Center= -2.2D+00, 6.1D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.233373 3 O px 7 0.225297 1 O px
67 0.219308 3 O pz 9 -0.211865 1 O pz
69 -0.212402 3 O px 11 0.204453 1 O px
71 0.199574 3 O pz 13 -0.192242 1 O pz
61 -0.160309 3 O px 3 0.154651 1 O px
Vector 43 Occ=2.000000D+00 E=-1.906961D-01
MO Center= 1.1D+00, -1.2D+00, 1.3D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.311583 11 O py 302 0.297232 11 O py
294 0.215722 11 O py 366 0.182234 14 O py
338 0.175180 13 O pz 336 0.160469 13 O px
342 0.157922 13 O pz 340 0.143099 13 O px
370 0.142526 14 O py 362 0.127105 14 O py
Vector 44 Occ=2.000000D+00 E=-1.779574D-01
MO Center= -2.0D+00, 6.1D-01, -2.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.335033 6 C s 130 0.307586 5 C s
101 0.271706 4 C s 188 -0.262341 7 C s
133 0.252118 5 C pz 131 0.249041 5 C px
8 -0.211073 1 O py 66 -0.210193 3 O py
162 0.187506 6 C pz 12 -0.182803 1 O py
Vector 45 Occ=2.000000D+00 E=-1.480669D-01
MO Center= 1.5D-01, 2.4D-01, 1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177921 8 C px 212 -0.167385 8 C pz
214 0.157710 8 C px 216 -0.148374 8 C pz
123 -0.144769 5 C px 125 0.136185 5 C pz
206 0.116168 8 C px 127 -0.115165 5 C px
94 -0.110911 4 C px 208 -0.109302 8 C pz
Vector 46 Occ=2.000000D+00 E=-1.122234D-01
MO Center= 3.9D-01, 8.7D-01, 3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.142663 6 C px 365 -0.140676 14 O px
369 -0.136376 14 O px 154 -0.134095 6 C pz
367 0.132706 14 O pz 371 0.128564 14 O pz
239 -0.118646 9 C px 156 0.112700 6 C px
181 0.110901 7 C px 241 0.111434 9 C pz
Vector 47 Occ=2.000000D+00 E=-4.697499D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.356010 6 C s 153 0.266823 6 C py
151 0.232679 6 C s 157 0.229740 6 C py
149 0.188555 6 C py 159 0.120503 6 C s
152 0.114269 6 C px 122 -0.105758 5 C s
390 -0.097946 15 H s 154 0.096241 6 C pz
Vector 48 Occ=0.000000D+00 E= 7.952325D-03
MO Center= 2.6D-01, -1.1D+00, 3.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.238500 10 N px 274 -0.224019 10 N pz
268 0.209428 10 N px 270 -0.196909 10 N pz
340 -0.158742 13 O px 301 -0.157500 11 O px
342 0.149225 13 O pz 303 0.148171 11 O pz
336 -0.142486 13 O px 297 -0.140515 11 O px
Vector 49 Occ=0.000000D+00 E= 2.856562D-02
MO Center= -8.5D-01, 5.0D-01, -9.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.236141 2 N px 42 -0.222059 2 N pz
36 0.203325 2 N px 38 -0.191266 2 N pz
69 -0.155330 3 O px 11 -0.151197 1 O px
185 0.151677 7 C px 71 0.146115 3 O pz
13 0.142178 1 O pz 187 -0.142539 7 C pz
Vector 50 Occ=0.000000D+00 E= 1.050012D-01
MO Center= -1.6D-01, -1.2D+00, -5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.546640 16 H s 248 3.506869 9 C py
275 -3.129868 10 N s 219 -2.718629 8 C py
43 -2.446355 2 N s 130 -1.822769 5 C s
391 1.721377 15 H s 247 1.702904 9 C px
104 -1.535858 4 C pz 102 -1.512982 4 C px
Vector 51 Occ=0.000000D+00 E= 1.177176D-01
MO Center= 5.0D-01, 1.8D+00, 3.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.838729 15 H s 133 4.144641 5 C pz
131 3.586087 5 C px 132 -3.533080 5 C py
159 -3.229436 6 C s 323 -2.659093 12 H s
191 2.335143 7 C pz 43 -2.087439 2 N s
101 2.055908 4 C s 189 2.033182 7 C px
Vector 52 Occ=0.000000D+00 E= 1.242686D-01
MO Center= 2.2D-01, -1.1D-01, 2.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.540496 16 H s 159 5.019878 6 C s
391 -4.595127 15 H s 133 -4.448214 5 C pz
248 4.277582 9 C py 130 -4.149024 5 C s
131 -4.040320 5 C px 188 3.912052 7 C s
101 -3.749437 4 C s 190 3.177026 7 C py
Vector 53 Occ=0.000000D+00 E= 1.273202D-01
MO Center= 3.5D-01, 3.2D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.583475 8 C px 220 -0.549064 8 C pz
247 -0.468451 9 C px 249 0.450396 9 C pz
160 -0.336825 6 C px 131 0.325467 5 C px
133 -0.319434 5 C pz 162 0.308336 6 C pz
214 0.285352 8 C px 216 -0.268405 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.381809D-01
MO Center= -2.1D-01, 6.3D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.857763 4 C px 104 -0.789809 4 C pz
247 -0.516031 9 C px 249 0.471396 9 C pz
131 -0.439992 5 C px 133 0.401999 5 C pz
44 -0.319540 2 N px 98 0.303388 4 C px
46 0.296907 2 N pz 100 -0.283133 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.536102D-01
MO Center= -1.2D-02, -3.4D-01, 1.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.444539 10 N s 43 6.884933 2 N s
130 -4.508718 5 C s 101 -3.875546 4 C s
219 3.723423 8 C py 401 3.455937 16 H s
246 -2.993156 9 C s 104 2.660716 4 C pz
102 2.525387 4 C px 217 -2.474382 8 C s
Vector 56 Occ=0.000000D+00 E= 1.567195D-01
MO Center= -3.8D-01, -1.8D-01, -3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.219713 2 N s 104 5.174882 4 C pz
102 4.579441 4 C px 159 4.463567 6 C s
219 -4.405738 8 C py 130 -4.189063 5 C s
275 -4.045767 10 N s 220 3.891927 8 C pz
101 -3.689480 4 C s 218 3.260920 8 C px
Vector 57 Occ=0.000000D+00 E= 1.691247D-01
MO Center= -1.2D-01, 2.8D-02, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.445168 9 C px 249 -0.399176 9 C pz
189 0.326614 7 C px 191 -0.305839 7 C pz
131 0.200978 5 C px 243 -0.198261 9 C px
245 0.188282 9 C pz 133 -0.158504 5 C pz
104 -0.132365 4 C pz 127 -0.127496 5 C px
Vector 58 Occ=0.000000D+00 E= 1.745088D-01
MO Center= 1.2D+00, 8.8D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.292928 6 C s 130 -4.755638 5 C s
101 -3.587250 4 C s 191 -3.503140 7 C pz
103 -3.220802 4 C py 189 -3.052579 7 C px
219 -3.021678 8 C py 14 -2.890844 1 O s
190 2.825699 7 C py 133 -2.801363 5 C pz
Vector 59 Occ=0.000000D+00 E= 1.980241D-01
MO Center= 1.6D-01, 5.4D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.089492 8 C px 220 -1.010470 8 C pz
102 -0.725679 4 C px 104 0.649999 4 C pz
191 -0.482652 7 C pz 189 0.469330 7 C px
276 -0.461249 10 N px 278 0.426196 10 N pz
131 -0.418538 5 C px 44 0.381278 2 N px
Vector 60 Occ=0.000000D+00 E= 2.011918D-01
MO Center= 1.5D-01, 7.8D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.686050 5 C s 159 -1.448080 6 C s
101 1.399430 4 C s 162 1.379096 6 C pz
249 -1.208533 9 C pz 43 1.165232 2 N s
275 1.031270 10 N s 190 -0.945120 7 C py
343 -0.882992 13 O s 103 0.823347 4 C py
Vector 61 Occ=0.000000D+00 E= 2.012601D-01
MO Center= 3.2D-02, 7.1D-01, -1.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.266948 5 C s 159 -7.079988 6 C s
101 6.855668 4 C s 43 5.676015 2 N s
275 5.104192 10 N s 190 -4.830790 7 C py
162 4.458861 6 C pz 160 4.379090 6 C px
343 -4.369454 13 O s 103 3.859395 4 C py
Vector 62 Occ=0.000000D+00 E= 2.053985D-01
MO Center= 9.7D-02, 1.3D+00, -2.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.298409 5 C s 159 -11.535550 6 C s
43 -10.203021 2 N s 101 9.818433 4 C s
188 -8.047914 7 C s 162 7.097096 6 C pz
160 6.531525 6 C px 131 6.357756 5 C px
133 6.287742 5 C pz 275 6.316916 10 N s
Vector 63 Occ=0.000000D+00 E= 2.125465D-01
MO Center= -2.6D-01, -8.9D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.285625 2 N s 275 -6.594267 10 N s
104 6.321193 4 C pz 159 6.340728 6 C s
102 5.508487 4 C px 220 5.316992 8 C pz
103 -4.838452 4 C py 218 4.763045 8 C px
133 -4.634858 5 C pz 249 -4.350414 9 C pz
Vector 64 Occ=0.000000D+00 E= 2.224610D-01
MO Center= -1.0D+00, -1.2D+00, -9.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 9.192634 9 C py 401 7.869426 16 H s
275 -6.553388 10 N s 219 -5.676463 8 C py
130 -4.728123 5 C s 159 3.905935 6 C s
101 -3.800654 4 C s 103 -3.453702 4 C py
220 3.076092 8 C pz 14 3.021035 1 O s
Vector 65 Occ=0.000000D+00 E= 2.335326D-01
MO Center= -3.4D-01, 1.9D+00, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.865904 6 C s 133 12.681432 5 C pz
131 11.720735 5 C px 188 -11.326997 7 C s
130 11.047045 5 C s 101 10.889902 4 C s
190 -8.362626 7 C py 391 8.175683 15 H s
162 7.102760 6 C pz 160 6.520675 6 C px
Vector 66 Occ=0.000000D+00 E= 2.413353D-01
MO Center= 5.8D-02, 8.0D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.450813 4 C px 218 -2.407475 8 C px
189 2.388602 7 C px 104 -2.295603 4 C pz
220 2.283827 8 C pz 191 -2.251092 7 C pz
131 -1.814589 5 C px 133 1.717481 5 C pz
44 -0.585365 2 N px 46 0.547795 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.431182D-01
MO Center= 1.8D-01, 9.5D-01, 9.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.165849 10 N s 391 7.703478 15 H s
133 7.432589 5 C pz 132 -6.950322 5 C py
131 6.374513 5 C px 159 -6.350048 6 C s
248 -6.182067 9 C py 219 5.891201 8 C py
103 5.380935 4 C py 43 -4.693066 2 N s
Vector 68 Occ=0.000000D+00 E= 2.470929D-01
MO Center= 1.3D-01, 6.5D-01, 6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.867054 9 C px 249 -2.707849 9 C pz
218 -2.358092 8 C px 220 2.217112 8 C pz
102 -2.058149 4 C px 104 1.969592 4 C pz
160 1.119075 6 C px 162 -1.046269 6 C pz
189 0.387980 7 C px 276 0.381660 10 N px
Vector 69 Occ=0.000000D+00 E= 2.513592D-01
MO Center= -1.2D-02, 6.2D-01, -6.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.594328 10 N s 159 -9.319891 6 C s
130 8.030504 5 C s 101 6.394255 4 C s
219 5.110134 8 C py 14 4.517304 1 O s
132 4.358687 5 C py 343 -4.238920 13 O s
220 -4.127042 8 C pz 45 -4.058765 2 N py
Vector 70 Occ=0.000000D+00 E= 2.563131D-01
MO Center= 8.4D-01, -4.1D-01, 9.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.104245 11 O s 343 -5.842304 13 O s
278 -5.253271 10 N pz 276 -5.205873 10 N px
188 4.544649 7 C s 159 4.102118 6 C s
43 3.833381 2 N s 401 -3.740475 16 H s
130 -3.681536 5 C s 162 -3.689362 6 C pz
Vector 71 Occ=0.000000D+00 E= 2.645613D-01
MO Center= 4.4D-01, 1.0D+00, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.913058 8 C px 189 -5.606922 7 C px
220 -5.602809 8 C pz 102 5.456565 4 C px
191 5.344415 7 C pz 104 -5.179830 4 C pz
247 -4.890717 9 C px 131 -4.845662 5 C px
249 4.726020 9 C pz 162 -4.523042 6 C pz
Vector 72 Occ=0.000000D+00 E= 2.652990D-01
MO Center= 5.3D-01, 7.1D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.586748 10 N s 219 9.851216 8 C py
130 -7.939539 5 C s 43 6.497360 2 N s
188 6.151350 7 C s 161 5.651103 6 C py
101 -5.409678 4 C s 133 -5.426366 5 C pz
131 -4.873871 5 C px 14 -4.319972 1 O s
Vector 73 Occ=0.000000D+00 E= 2.673286D-01
MO Center= -1.6D-01, 1.0D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.434468 2 N s 104 9.230561 4 C pz
275 8.787049 10 N s 102 8.664220 4 C px
101 -6.457690 4 C s 130 -6.169570 5 C s
72 -5.618063 3 O s 131 -5.608189 5 C px
133 -5.634508 5 C pz 248 -4.917269 9 C py
Vector 74 Occ=0.000000D+00 E= 2.787816D-01
MO Center= -1.7D-01, -2.4D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.188227 4 C px 218 2.185638 8 C px
247 -1.599317 9 C px 104 -1.482225 4 C pz
220 -1.365219 8 C pz 276 -1.182780 10 N px
44 -1.037085 2 N px 131 -0.978446 5 C px
46 0.888514 2 N pz 249 0.844032 9 C pz
Vector 75 Occ=0.000000D+00 E= 2.793591D-01
MO Center= 1.4D-02, -2.6D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 7.781008 9 C pz 220 -7.729778 8 C pz
247 7.096470 9 C px 218 -7.036548 8 C px
304 -6.529099 11 O s 45 -5.886253 2 N py
104 -5.586065 4 C pz 276 5.513088 10 N px
278 5.519849 10 N pz 343 5.151449 13 O s
Vector 76 Occ=0.000000D+00 E= 2.845680D-01
MO Center= -2.0D-01, 4.9D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.164528 5 C s 103 11.758523 4 C py
45 -10.262200 2 N py 14 8.257898 1 O s
248 -8.202232 9 C py 275 -7.721106 10 N s
190 -6.944339 7 C py 101 6.637099 4 C s
188 -6.490538 7 C s 72 -6.379825 3 O s
Vector 77 Occ=0.000000D+00 E= 2.922334D-01
MO Center= 2.3D-01, -5.2D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.706736 2 N s 133 -7.601376 5 C pz
104 7.310023 4 C pz 131 -7.335358 5 C px
101 -7.123090 4 C s 130 -6.940512 5 C s
159 6.847926 6 C s 102 6.546299 4 C px
72 -4.592591 3 O s 188 4.079528 7 C s
Vector 78 Occ=0.000000D+00 E= 2.999917D-01
MO Center= -5.2D-01, 5.0D-01, -6.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.051828 13 O s 304 -5.613396 11 O s
43 5.231799 2 N s 219 -5.049801 8 C py
190 4.631880 7 C py 276 4.616483 10 N px
278 4.544259 10 N pz 277 3.790170 10 N py
14 -3.570696 1 O s 189 3.020662 7 C px
Vector 79 Occ=0.000000D+00 E= 3.078475D-01
MO Center= 2.1D-01, 3.4D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.526236 6 C s 130 -20.455226 5 C s
101 -17.581568 4 C s 43 17.488643 2 N s
188 15.701228 7 C s 162 -14.512657 6 C pz
275 -14.323078 10 N s 131 -14.000118 5 C px
133 -13.939432 5 C pz 160 -13.183282 6 C px
Vector 80 Occ=0.000000D+00 E= 3.091395D-01
MO Center= 1.5D-01, 1.1D+00, 6.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.946045 5 C px 162 2.750884 6 C pz
102 -2.105440 4 C px 247 1.718953 9 C px
249 -1.676690 9 C pz 160 -1.634518 6 C px
133 -1.574120 5 C pz 218 -1.538422 8 C px
191 -1.404268 7 C pz 104 1.279643 4 C pz
Vector 81 Occ=0.000000D+00 E= 3.195660D-01
MO Center= 8.9D-01, -4.6D-01, 9.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.868520 10 N s 219 11.122936 8 C py
304 -7.792009 11 O s 220 -6.711081 8 C pz
130 -6.606979 5 C s 162 -5.648425 6 C pz
191 5.602743 7 C pz 189 5.431670 7 C px
161 5.354185 6 C py 218 -5.313098 8 C px
Vector 82 Occ=0.000000D+00 E= 3.211855D-01
MO Center= -4.7D-01, 1.1D+00, -6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -32.149427 6 C s 130 29.682286 5 C s
188 -27.679570 7 C s 101 23.363397 4 C s
162 19.135036 6 C pz 131 18.885417 5 C px
133 18.958773 5 C pz 160 17.141336 6 C px
190 -15.202026 7 C py 43 14.972510 2 N s
Vector 83 Occ=0.000000D+00 E= 3.269308D-01
MO Center= -3.3D-02, -2.7D-01, -1.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.001333 4 C px 104 -0.910241 4 C pz
305 0.876462 11 O px 307 -0.830737 11 O pz
189 -0.809244 7 C px 191 0.770079 7 C pz
15 -0.653266 1 O px 17 0.604913 1 O pz
160 0.539084 6 C px 44 -0.516719 2 N px
Vector 84 Occ=0.000000D+00 E= 3.387221D-01
MO Center= -3.9D-01, -8.4D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.515664 4 C px 218 -3.365069 8 C px
104 -3.280858 4 C pz 220 3.181727 8 C pz
189 1.785769 7 C px 191 -1.702783 7 C pz
131 -1.558948 5 C px 133 1.565119 5 C pz
44 -1.288028 2 N px 46 1.191007 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.408947D-01
MO Center= -2.5D-01, 2.0D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.010926 5 C s 43 12.819420 2 N s
101 -10.647284 4 C s 190 9.803958 7 C py
159 8.953577 6 C s 162 -7.373067 6 C pz
275 7.133718 10 N s 160 -6.881439 6 C px
188 6.496577 7 C s 133 -4.491285 5 C pz
Vector 86 Occ=0.000000D+00 E= 3.451003D-01
MO Center= 1.7D-01, 8.3D-01, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 49.358240 5 C s 159 -47.737772 6 C s
188 -41.352531 7 C s 101 39.455166 4 C s
162 32.465265 6 C pz 131 31.965144 5 C px
133 31.611997 5 C pz 160 28.733782 6 C px
132 25.369315 5 C py 190 -20.863046 7 C py
Vector 87 Occ=0.000000D+00 E= 3.595453D-01
MO Center= 6.1D-01, -2.8D-01, 6.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.209837 5 C s 159 -11.560311 6 C s
188 -10.781245 7 C s 101 10.706090 4 C s
162 9.028516 6 C pz 160 8.108518 6 C px
133 7.828208 5 C pz 131 7.751420 5 C px
190 -7.775065 7 C py 275 -7.268738 10 N s
Vector 88 Occ=0.000000D+00 E= 3.704793D-01
MO Center= -1.1D-01, -4.1D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.980071 5 C s 247 -4.926467 9 C px
304 4.051813 11 O s 278 -3.828376 10 N pz
162 3.702479 6 C pz 249 -3.522465 9 C pz
343 -3.478972 13 O s 101 3.370812 4 C s
276 -3.103324 10 N px 190 -2.864454 7 C py
Vector 89 Occ=0.000000D+00 E= 3.705659D-01
MO Center= -3.9D-01, -3.8D-01, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.720151 5 C s 249 -6.379518 9 C pz
304 5.519677 11 O s 276 -4.932841 10 N px
247 -4.881703 9 C px 343 -4.708911 13 O s
101 4.513937 4 C s 278 -4.504706 10 N pz
160 3.835917 6 C px 43 -3.555494 2 N s
Vector 90 Occ=0.000000D+00 E= 3.760293D-01
MO Center= 6.0D-02, -1.2D-01, 7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.941137 6 C pz 132 6.561026 5 C py
160 6.212355 6 C px 191 -5.832770 7 C pz
189 -5.721927 7 C px 159 -4.992924 6 C s
277 -4.767856 10 N py 343 -4.411462 13 O s
130 4.231762 5 C s 304 4.215479 11 O s
Vector 91 Occ=0.000000D+00 E= 3.812501D-01
MO Center= -3.3D-01, 4.6D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.306250 5 C s 159 -20.645825 6 C s
101 19.185211 4 C s 188 -14.917404 7 C s
132 13.884702 5 C py 131 13.474193 5 C px
133 13.032268 5 C pz 162 12.570644 6 C pz
160 11.092573 6 C px 190 -10.680293 7 C py
Vector 92 Occ=0.000000D+00 E= 3.892821D-01
MO Center= -6.6D-01, -2.3D-03, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.045774 9 C py 133 6.358712 5 C pz
131 6.024908 5 C px 401 5.557492 16 H s
247 4.997599 9 C px 249 4.535107 9 C pz
104 -4.233274 4 C pz 102 -4.136988 4 C px
159 -3.918758 6 C s 400 3.860429 16 H s
Vector 93 Occ=0.000000D+00 E= 3.945619D-01
MO Center= 4.8D-01, -2.0D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -26.788675 6 C s 130 25.254851 5 C s
101 21.562487 4 C s 188 -19.177362 7 C s
133 18.547236 5 C pz 131 18.141033 5 C px
162 15.229428 6 C pz 190 -15.273204 7 C py
160 13.653734 6 C px 103 9.998711 4 C py
Vector 94 Occ=0.000000D+00 E= 3.972587D-01
MO Center= 4.4D-01, -2.0D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.794107 10 N px 278 -2.757228 10 N pz
44 1.915387 2 N px 46 -1.817479 2 N pz
305 -1.577588 11 O px 307 1.480801 11 O pz
15 -1.231776 1 O px 17 1.155399 1 O pz
344 -1.064505 13 O px 346 1.016683 13 O pz
Vector 95 Occ=0.000000D+00 E= 4.009477D-01
MO Center= 3.3D-01, 8.6D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.695395 6 C s 133 14.158738 5 C pz
130 13.601918 5 C s 131 13.249308 5 C px
101 12.516505 4 C s 188 -10.960601 7 C s
190 -9.279182 7 C py 162 7.324601 6 C pz
160 6.573202 6 C px 391 5.762738 15 H s
Vector 96 Occ=0.000000D+00 E= 4.059640D-01
MO Center= -1.3D-02, -8.6D-01, 6.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.816716 8 C px 220 -6.439575 8 C pz
276 -5.229933 10 N px 278 4.943595 10 N pz
189 -3.593603 7 C px 44 3.480229 2 N px
191 3.433791 7 C pz 46 -3.265041 2 N pz
102 -2.501722 4 C px 104 2.263141 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.069084D-01
MO Center= -6.4D-02, 4.6D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.966055 5 C s 159 -22.939524 6 C s
188 -18.759465 7 C s 101 17.496375 4 C s
103 16.872914 4 C py 133 16.500367 5 C pz
131 15.576676 5 C px 45 -12.326738 2 N py
162 11.677968 6 C pz 160 10.541953 6 C px
Vector 98 Occ=0.000000D+00 E= 4.223237D-01
MO Center= 3.6D-01, 3.7D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.711852 5 C s 159 -9.653221 6 C s
190 -8.463999 7 C py 277 -7.886657 10 N py
219 7.752784 8 C py 101 7.484109 4 C s
343 -6.715864 13 O s 162 6.625340 6 C pz
103 6.576219 4 C py 160 6.205344 6 C px
Vector 99 Occ=0.000000D+00 E= 4.298990D-01
MO Center= 5.9D-01, -1.1D+00, 7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.929696 5 C s 159 -11.867615 6 C s
101 10.127730 4 C s 190 -8.651223 7 C py
133 8.198978 5 C pz 188 -8.146160 7 C s
131 7.999775 5 C px 162 6.734352 6 C pz
248 -6.431678 9 C py 160 6.204135 6 C px
Vector 100 Occ=0.000000D+00 E= 4.305643D-01
MO Center= 1.6D-01, 3.3D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.901299 4 C px 104 -5.383460 4 C pz
189 -5.125256 7 C px 218 4.980275 8 C px
191 4.821839 7 C pz 220 -4.399370 8 C pz
44 -4.314180 2 N px 247 -4.193830 9 C px
46 4.087791 2 N pz 249 3.843653 9 C pz
Vector 101 Occ=0.000000D+00 E= 4.424493D-01
MO Center= 2.0D-02, -2.0D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.598391 6 C s 103 -11.281889 4 C py
133 -11.120400 5 C pz 220 10.704793 8 C pz
131 -10.403094 5 C px 188 10.418914 7 C s
248 10.439457 9 C py 130 -10.151332 5 C s
101 -9.749369 4 C s 218 9.551625 8 C px
Vector 102 Occ=0.000000D+00 E= 4.473074D-01
MO Center= -3.9D-03, 7.8D-02, -1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.559740 5 C s 159 -22.848077 6 C s
101 18.384053 4 C s 190 -17.369633 7 C py
162 15.806046 6 C pz 131 15.586559 5 C px
133 15.497596 5 C pz 188 -15.529576 7 C s
160 14.227267 6 C px 103 11.879845 4 C py
Vector 103 Occ=0.000000D+00 E= 4.548452D-01
MO Center= 2.5D-01, 1.3D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.081361 6 C s 130 -18.903262 5 C s
132 -18.082966 5 C py 101 -17.348491 4 C s
188 16.031231 7 C s 162 -14.430905 6 C pz
131 -12.661346 5 C px 160 -12.692823 6 C px
133 -11.761542 5 C pz 161 9.922617 6 C py
Vector 104 Occ=0.000000D+00 E= 4.638095D-01
MO Center= 6.5D-01, 7.0D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.744992 6 C s 130 -8.596640 5 C s
190 8.384714 7 C py 103 -7.609558 4 C py
372 -7.637092 14 O s 101 -7.072451 4 C s
277 6.809312 10 N py 45 6.578491 2 N py
188 6.552803 7 C s 343 5.625493 13 O s
Vector 105 Occ=0.000000D+00 E= 4.672628D-01
MO Center= -3.7D-01, -5.7D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.812721 10 N s 304 -6.622421 11 O s
159 -6.339588 6 C s 104 -6.100831 4 C pz
97 -5.903500 4 C s 219 5.676911 8 C py
213 5.446020 8 C s 102 -5.394377 4 C px
46 5.262163 2 N pz 277 -4.863118 10 N py
Vector 106 Occ=0.000000D+00 E= 4.779996D-01
MO Center= -7.2D-01, 3.3D-01, -8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 34.529796 5 C s 159 -34.551457 6 C s
188 -28.895372 7 C s 101 27.954201 4 C s
133 26.651059 5 C pz 131 26.250921 5 C px
162 19.901245 6 C pz 160 17.660820 6 C px
190 -16.777913 7 C py 103 15.457454 4 C py
Vector 107 Occ=0.000000D+00 E= 4.992578D-01
MO Center= -1.1D+00, 3.3D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.380342 2 N s 159 -9.944015 6 C s
72 -9.406785 3 O s 14 -7.304375 1 O s
188 -7.156519 7 C s 130 6.861497 5 C s
191 6.190082 7 C pz 133 5.881187 5 C pz
101 5.838060 4 C s 131 5.620553 5 C px
Vector 108 Occ=0.000000D+00 E= 5.060295D-01
MO Center= -2.8D-01, -1.4D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.760042 5 C s 159 -23.643646 6 C s
188 -22.806520 7 C s 133 21.501302 5 C pz
101 21.023204 4 C s 131 20.654153 5 C px
162 14.352895 6 C pz 160 12.646378 6 C px
190 -11.185680 7 C py 249 -9.595422 9 C pz
Vector 109 Occ=0.000000D+00 E= 5.074303D-01
MO Center= 1.9D-01, -4.8D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.067043 2 N s 104 9.672942 4 C pz
248 9.414181 9 C py 219 -9.185173 8 C py
102 8.487643 4 C px 14 -7.541319 1 O s
159 6.875741 6 C s 103 -6.836753 4 C py
130 -6.786638 5 C s 220 6.675213 8 C pz
Vector 110 Occ=0.000000D+00 E= 5.137667D-01
MO Center= 1.1D+00, 2.5D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.440295 10 N s 219 11.827709 8 C py
248 -6.961437 9 C py 372 -6.415578 14 O s
130 -6.065983 5 C s 188 5.853170 7 C s
220 -5.715206 8 C pz 162 -5.458168 6 C pz
43 -4.912477 2 N s 132 -4.849814 5 C py
Vector 111 Occ=0.000000D+00 E= 5.263343D-01
MO Center= -3.7D-01, 2.5D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.709614 6 C s 130 -15.769968 5 C s
275 -15.007661 10 N s 101 -13.648402 4 C s
188 13.039245 7 C s 133 -10.880261 5 C pz
43 10.560922 2 N s 131 -10.596074 5 C px
343 9.301721 13 O s 162 -7.351645 6 C pz
Vector 112 Occ=0.000000D+00 E= 5.346188D-01
MO Center= 2.5D-01, -7.6D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 22.960366 10 N s 343 -11.987422 13 O s
43 -10.589369 2 N s 372 -10.053640 14 O s
219 9.650558 8 C py 304 -8.988396 11 O s
322 7.519645 12 H s 104 -7.298534 4 C pz
242 6.671054 9 C s 102 -6.533725 4 C px
Vector 113 Occ=0.000000D+00 E= 5.558544D-01
MO Center= 5.9D-01, 4.2D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.262938 6 C s 130 -15.849699 5 C s
275 -15.476890 10 N s 101 -12.483642 4 C s
188 11.723406 7 C s 131 -10.400291 5 C px
133 -10.338721 5 C pz 184 10.245266 7 C s
103 -10.006894 4 C py 162 -9.487776 6 C pz
Vector 114 Occ=0.000000D+00 E= 5.672191D-01
MO Center= -2.1D-01, 5.6D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.035933 2 N s 275 -13.777673 10 N s
188 -9.257325 7 C s 242 8.271115 9 C s
343 7.663912 13 O s 72 -7.389435 3 O s
126 -7.269154 5 C s 130 7.082318 5 C s
104 6.887800 4 C pz 102 6.685165 4 C px
Vector 115 Occ=0.000000D+00 E= 5.832133D-01
MO Center= -4.9D-01, 9.8D-02, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.722177 2 N s 275 20.938183 10 N s
130 -19.527530 5 C s 14 -17.707892 1 O s
101 -13.121133 4 C s 188 11.439773 7 C s
159 11.278913 6 C s 133 -10.749561 5 C pz
304 -10.756797 11 O s 131 -10.578909 5 C px
Vector 116 Occ=0.000000D+00 E= 5.880671D-01
MO Center= -1.9D-01, 3.6D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.365028 3 O s 14 -7.584881 1 O s
45 7.223777 2 N py 155 6.208398 6 C s
275 -4.625663 10 N s 159 4.188320 6 C s
343 4.175257 13 O s 43 -3.805039 2 N s
126 -3.340354 5 C s 130 -3.314042 5 C s
Vector 117 Occ=0.000000D+00 E= 5.962565D-01
MO Center= -7.5D-01, 2.3D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.784195 3 O s 45 16.879847 2 N py
159 -16.224841 6 C s 188 -14.201664 7 C s
43 -13.884010 2 N s 133 13.175123 5 C pz
131 13.040601 5 C px 101 12.466166 4 C s
14 -11.523947 1 O s 304 -10.423265 11 O s
Vector 118 Occ=0.000000D+00 E= 6.167333D-01
MO Center= 8.1D-01, -1.2D+00, 9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 30.249226 11 O s 343 -26.184568 13 O s
159 -22.952838 6 C s 130 22.739156 5 C s
101 19.828772 4 C s 276 -18.852534 10 N px
278 -18.788700 10 N pz 162 18.084458 6 C pz
190 -17.495394 7 C py 131 16.605438 5 C px
Vector 119 Occ=0.000000D+00 E= 6.249560D-01
MO Center= 1.8D-01, 4.4D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.734286 4 C px 104 -1.597402 4 C pz
218 1.410335 8 C px 220 -1.344339 8 C pz
249 1.218319 9 C pz 247 -1.162126 9 C px
131 -0.970918 5 C px 44 -0.738793 2 N px
46 0.681990 2 N pz 133 0.639558 5 C pz
Vector 120 Occ=0.000000D+00 E= 6.365377D-01
MO Center= -3.5D-01, -6.0D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.376184 9 C px 102 2.198591 4 C px
249 1.945557 9 C pz 104 -1.918584 4 C pz
218 1.890270 8 C px 220 -1.626443 8 C pz
276 -1.260557 10 N px 133 1.219862 5 C pz
44 -1.167192 2 N px 46 1.075947 2 N pz
Vector 121 Occ=0.000000D+00 E= 6.397468D-01
MO Center= -6.2D-01, 7.6D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.385835 1 O s 45 -20.071568 2 N py
72 -15.463689 3 O s 275 14.202655 10 N s
304 -14.004404 11 O s 249 10.031656 9 C pz
43 -9.811496 2 N s 132 -9.405639 5 C py
247 8.839485 9 C px 101 -8.647762 4 C s
Vector 122 Occ=0.000000D+00 E= 6.588953D-01
MO Center= -4.2D-01, 2.5D-04, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.875080 5 C s 45 10.669124 2 N py
159 -10.539292 6 C s 101 9.664047 4 C s
97 9.516214 4 C s 132 8.680005 5 C py
72 8.611285 3 O s 43 -8.491065 2 N s
188 -8.502217 7 C s 249 -7.713245 9 C pz
Vector 123 Occ=0.000000D+00 E= 6.624586D-01
MO Center= -3.2D-01, 1.4D+00, -4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.253825 2 N s 155 9.362666 6 C s
104 8.604979 4 C pz 102 7.916807 4 C px
97 -7.691559 4 C s 126 -7.202657 5 C s
249 -4.681392 9 C pz 72 -4.391887 3 O s
220 4.255630 8 C pz 247 -4.173395 9 C px
Vector 124 Occ=0.000000D+00 E= 6.644837D-01
MO Center= -2.2D-01, 1.6D+00, -3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.943641 5 C px 133 -0.934018 5 C pz
102 -0.858850 4 C px 44 0.831153 2 N px
127 -0.827590 5 C px 46 -0.709857 2 N pz
129 0.693058 5 C pz 98 -0.552843 4 C px
104 0.492760 4 C pz 100 0.448265 4 C pz
Vector 125 Occ=0.000000D+00 E= 6.719772D-01
MO Center= 6.2D-01, 3.0D-01, 6.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.070866 9 C px 218 -0.972675 8 C px
185 0.761890 7 C px 245 0.731373 9 C pz
243 -0.664549 9 C px 187 -0.574813 7 C pz
220 0.549347 8 C pz 191 -0.534128 7 C pz
249 -0.500409 9 C pz 216 -0.465345 8 C pz
Vector 126 Occ=0.000000D+00 E= 6.731991D-01
MO Center= 5.2D-01, 2.2D-01, 5.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.821240 6 C s 275 10.359649 10 N s
184 -8.614975 7 C s 304 -8.033025 11 O s
130 -7.277212 5 C s 213 -6.751450 8 C s
276 4.932941 10 N px 101 -4.860498 4 C s
43 4.762286 2 N s 278 4.782083 10 N pz
Vector 127 Occ=0.000000D+00 E= 6.767775D-01
MO Center= 8.3D-01, 5.3D-01, 8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -10.230616 10 N s 159 9.324139 6 C s
130 -7.419802 5 C s 343 6.997780 13 O s
322 -6.723776 12 H s 213 5.804218 8 C s
219 -5.492749 8 C py 103 -5.453684 4 C py
101 -5.375572 4 C s 184 4.984684 7 C s
Vector 128 Occ=0.000000D+00 E= 7.104101D-01
MO Center= 7.7D-01, 5.8D-01, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.717655 7 C s 213 -11.495211 8 C s
159 -9.708255 6 C s 188 -8.730974 7 C s
130 8.183538 5 C s 133 8.156484 5 C pz
101 7.865531 4 C s 131 7.765137 5 C px
43 -5.421466 2 N s 126 -5.319468 5 C s
Vector 129 Occ=0.000000D+00 E= 7.208728D-01
MO Center= 3.7D-01, 5.1D-01, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.836239 2 N px 46 -0.811471 2 N pz
131 0.794207 5 C px 162 0.783153 6 C pz
98 -0.764889 4 C px 100 0.743416 4 C pz
276 -0.651849 10 N px 220 -0.599301 8 C pz
158 -0.578214 6 C pz 218 0.545811 8 C px
Vector 130 Occ=0.000000D+00 E= 7.285814D-01
MO Center= 6.0D-01, 9.2D-01, 5.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.238236 6 C s 130 20.456279 5 C s
101 16.416118 4 C s 188 -15.467086 7 C s
162 14.212389 6 C pz 160 12.734315 6 C px
131 11.539631 5 C px 132 11.326103 5 C py
133 11.187325 5 C pz 190 -10.790171 7 C py
Vector 131 Occ=0.000000D+00 E= 7.334618D-01
MO Center= 3.6D-01, 4.2D-01, 3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.312315 8 C px 216 -1.119292 8 C pz
133 0.968856 5 C pz 276 -0.920799 10 N px
160 0.883578 6 C px 185 -0.848975 7 C px
129 -0.765033 5 C pz 187 0.730526 7 C pz
127 0.679471 5 C px 278 0.634575 10 N pz
Vector 132 Occ=0.000000D+00 E= 7.483271D-01
MO Center= -2.0D-01, 3.0D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.308938 4 C s 43 14.004553 2 N s
155 -12.581447 6 C s 126 10.786470 5 C s
242 10.416102 9 C s 213 -8.800659 8 C s
184 8.074563 7 C s 275 7.147329 10 N s
130 -5.959076 5 C s 101 -5.301201 4 C s
Vector 133 Occ=0.000000D+00 E= 7.567541D-01
MO Center= -9.3D-02, 1.1D+00, -2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.186118 4 C px 100 -1.141510 4 C pz
243 -0.805146 9 C px 185 0.773366 7 C px
245 0.750166 9 C pz 187 -0.725875 7 C pz
44 -0.705337 2 N px 46 0.692103 2 N pz
189 -0.641384 7 C px 156 -0.626531 6 C px
Vector 134 Occ=0.000000D+00 E= 7.725846D-01
MO Center= 2.6D-01, 2.5D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.899686 6 C s 130 18.769845 5 C s
101 15.898333 4 C s 133 14.654161 5 C pz
131 13.925459 5 C px 188 -13.805750 7 C s
190 -11.870948 7 C py 103 11.483491 4 C py
162 10.321675 6 C pz 248 -9.837097 9 C py
Vector 135 Occ=0.000000D+00 E= 7.889563D-01
MO Center= -1.2D-01, 5.8D-01, -1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.341993 4 C s 126 -11.110009 5 C s
43 -9.603780 2 N s 184 -7.275951 7 C s
275 6.256356 10 N s 213 -6.007072 8 C s
372 5.231066 14 O s 132 -4.994572 5 C py
14 4.531069 1 O s 104 -4.486157 4 C pz
Vector 136 Occ=0.000000D+00 E= 7.925953D-01
MO Center= 2.2D-01, 5.3D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 13.990909 12 H s 372 -10.927448 14 O s
132 -10.369392 5 C py 184 9.103613 7 C s
126 -8.573002 5 C s 97 7.732049 4 C s
130 -7.228202 5 C s 159 6.738921 6 C s
162 -6.375171 6 C pz 155 -5.833082 6 C s
Vector 137 Occ=0.000000D+00 E= 7.981500D-01
MO Center= 1.4D-01, 7.1D-01, 7.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.566900 6 C pz 131 1.506314 5 C px
160 -1.341937 6 C px 156 1.306355 6 C px
185 -1.279960 7 C px 187 1.221752 7 C pz
133 -1.212802 5 C pz 127 -1.181549 5 C px
189 1.186564 7 C px 158 -1.168890 6 C pz
Vector 138 Occ=0.000000D+00 E= 8.045093D-01
MO Center= -5.7D-02, 6.0D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.038728 7 C s 213 -12.499609 8 C s
97 11.139735 4 C s 155 -9.029345 6 C s
43 -7.737369 2 N s 275 7.686577 10 N s
343 -5.882472 13 O s 249 -5.283132 9 C pz
247 -4.590137 9 C px 271 -4.437100 10 N s
Vector 139 Occ=0.000000D+00 E= 8.054994D-01
MO Center= 1.2D-01, 8.2D-01, 3.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.760211 6 C pz 276 0.703750 10 N px
156 0.675426 6 C px 191 -0.585135 7 C pz
218 -0.585806 8 C px 158 -0.565575 6 C pz
189 0.550517 7 C px 247 0.539110 9 C px
131 0.523953 5 C px 102 -0.499529 4 C px
Vector 140 Occ=0.000000D+00 E= 8.490977D-01
MO Center= -3.3D-03, -5.4D-02, 2.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.020907 7 C s 126 -7.813300 5 C s
39 -6.490313 2 N s 97 6.406576 4 C s
271 6.158252 10 N s 155 -6.058306 6 C s
130 5.123644 5 C s 275 -5.102247 10 N s
188 -3.836037 7 C s 248 -3.523694 9 C py
Vector 141 Occ=0.000000D+00 E= 8.536293D-01
MO Center= -5.6D-01, 1.8D-01, -6.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.801626 8 C s 39 9.006271 2 N s
130 8.925437 5 C s 275 -7.158393 10 N s
101 6.616412 4 C s 322 -6.622495 12 H s
372 6.120221 14 O s 242 -5.273849 9 C s
162 5.050229 6 C pz 184 -4.841721 7 C s
Vector 142 Occ=0.000000D+00 E= 8.632991D-01
MO Center= 3.7D-01, -4.4D-01, 4.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.282522 4 C s 271 8.668777 10 N s
43 -6.272198 2 N s 155 5.270278 6 C s
244 -4.864829 9 C py 372 -4.554228 14 O s
304 -4.387172 11 O s 242 -4.362076 9 C s
343 -4.124526 13 O s 322 3.822010 12 H s
Vector 143 Occ=0.000000D+00 E= 8.849941D-01
MO Center= 2.0D-01, 1.3D+00, 9.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.363545 8 C s 97 7.184162 4 C s
184 -6.698093 7 C s 126 6.576274 5 C s
322 -5.758175 12 H s 155 -4.736547 6 C s
43 -4.050196 2 N s 128 3.949854 5 C py
275 -3.314217 10 N s 158 3.270905 6 C pz
Vector 144 Occ=0.000000D+00 E= 8.874426D-01
MO Center= 4.9D-01, 2.2D-01, 4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.635838 8 C px 220 1.546459 8 C pz
189 1.489963 7 C px 191 -1.457764 7 C pz
276 1.416260 10 N px 278 -1.325475 10 N pz
162 0.862043 6 C pz 243 0.737188 9 C px
160 -0.726175 6 C px 245 -0.711442 9 C pz
Vector 145 Occ=0.000000D+00 E= 8.922645D-01
MO Center= 9.2D-02, 5.6D-01, 5.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.402729 6 C s 126 -16.503133 5 C s
242 12.275888 9 C s 184 -11.667992 7 C s
322 4.741587 12 H s 156 -4.410810 6 C px
158 -4.407477 6 C pz 372 -4.363816 14 O s
214 3.966475 8 C px 129 -3.933248 5 C pz
Vector 146 Occ=0.000000D+00 E= 8.995958D-01
MO Center= 1.0D-01, 4.8D-01, 6.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.837591 4 C px 104 -0.813271 4 C pz
218 -0.777847 8 C px 44 -0.733885 2 N px
220 0.726865 8 C pz 127 -0.721972 5 C px
46 0.709006 2 N pz 129 0.696994 5 C pz
156 0.652055 6 C px 158 -0.608699 6 C pz
Vector 147 Occ=0.000000D+00 E= 9.181067D-01
MO Center= 5.8D-01, 3.4D-02, 6.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.835994 8 C pz 214 -0.739290 8 C px
187 -0.578932 7 C pz 185 0.543192 7 C px
112 -0.511906 4 C dxy 272 0.479867 10 N px
274 -0.478612 10 N pz 115 0.473208 4 C dyz
327 0.432517 12 H px 329 -0.407012 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.229981D-01
MO Center= -1.3D-03, 2.0D-01, -1.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -20.976726 9 C s 97 19.192444 4 C s
155 18.202772 6 C s 213 18.128904 8 C s
126 -15.603215 5 C s 184 -13.271381 7 C s
271 -6.736694 10 N s 304 5.294162 11 O s
244 -4.846333 9 C py 275 -4.437433 10 N s
Vector 149 Occ=0.000000D+00 E= 9.427054D-01
MO Center= 3.1D-01, -6.3D-01, 4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.053008 8 C px 220 -1.919364 8 C pz
276 -1.644224 10 N px 278 1.581469 10 N pz
272 1.219880 10 N px 274 -1.164161 10 N pz
189 -0.872900 7 C px 249 0.840734 9 C pz
191 0.828368 7 C pz 247 -0.806230 9 C px
Vector 150 Occ=0.000000D+00 E= 9.472646D-01
MO Center= 6.4D-03, 7.7D-01, -7.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.292347 5 C s 97 -11.098879 4 C s
99 -9.773495 4 C py 130 9.206113 5 C s
159 -8.190406 6 C s 184 7.594922 7 C s
101 7.262811 4 C s 188 -6.937383 7 C s
128 -6.707072 5 C py 131 6.220638 5 C px
Vector 151 Occ=0.000000D+00 E= 9.670526D-01
MO Center= -5.1D-01, 6.3D-01, -7.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.574044 9 C s 213 5.102454 8 C s
99 -4.501094 4 C py 186 3.596565 7 C py
184 -3.196537 7 C s 215 2.874267 8 C py
97 2.277944 4 C s 127 -2.140252 5 C px
244 -2.073639 9 C py 104 2.043080 4 C pz
Vector 152 Occ=0.000000D+00 E= 9.671027D-01
MO Center= -3.0D-01, 4.9D-01, -2.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -14.079198 9 C s 213 12.970246 8 C s
99 -11.260693 4 C py 186 9.032932 7 C py
184 -8.323639 7 C s 215 7.529532 8 C py
97 5.929818 4 C s 244 -5.453627 9 C py
129 -4.538647 5 C pz 127 -4.097201 5 C px
Vector 153 Occ=0.000000D+00 E= 9.805356D-01
MO Center= 1.3D-02, -3.4D-01, 4.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.750177 8 C px 220 -1.625989 8 C pz
102 -1.466759 4 C px 104 1.393694 4 C pz
276 -1.379354 10 N px 278 1.276906 10 N pz
44 1.254073 2 N px 46 -1.194816 2 N pz
272 0.978934 10 N px 274 -0.919647 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.006209D+00
MO Center= -2.9D-01, 4.4D-01, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.843225 8 C s 242 -8.374165 9 C s
43 7.005350 2 N s 184 6.592854 7 C s
372 -6.320295 14 O s 72 -5.274176 3 O s
130 4.629230 5 C s 248 -4.552483 9 C py
185 4.170327 7 C px 187 4.150545 7 C pz
Vector 155 Occ=0.000000D+00 E= 1.030020D+00
MO Center= 5.0D-01, -8.1D-02, 5.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.898815 6 C s 186 -12.770375 7 C py
215 -7.952979 8 C py 97 7.714378 4 C s
242 -6.925230 9 C s 275 6.501568 10 N s
157 -6.319494 6 C py 214 -6.303969 8 C px
216 -5.934817 8 C pz 128 5.239748 5 C py
Vector 156 Occ=0.000000D+00 E= 1.036993D+00
MO Center= 4.4D-01, 5.0D-03, 4.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.086988 10 N s 39 5.549759 2 N s
159 5.084232 6 C s 97 -4.960601 4 C s
130 -4.866081 5 C s 190 4.578130 7 C py
101 -4.122134 4 C s 188 4.117514 7 C s
242 -3.974491 9 C s 133 -3.873297 5 C pz
Vector 157 Occ=0.000000D+00 E= 1.048420D+00
MO Center= 2.5D-01, -2.9D-01, 2.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.037923 8 C s 271 -9.802972 10 N s
155 -9.386286 6 C s 186 7.480897 7 C py
39 -6.099542 2 N s 372 6.098917 14 O s
97 6.055833 4 C s 216 5.983321 8 C pz
130 5.792567 5 C s 242 5.775888 9 C s
Vector 158 Occ=0.000000D+00 E= 1.063945D+00
MO Center= -2.6D-01, 3.2D-01, -3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.864772 8 C s 97 -7.458325 4 C s
39 6.062631 2 N s 43 -6.030191 2 N s
271 -5.071455 10 N s 372 -4.890194 14 O s
186 4.019544 7 C py 128 -3.633008 5 C py
14 3.308086 1 O s 275 3.301513 10 N s
Vector 159 Occ=0.000000D+00 E= 1.109100D+00
MO Center= 6.9D-03, -3.6D-01, 4.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.403202 9 C px 98 -1.192338 4 C px
245 -1.190021 9 C pz 100 0.950819 4 C pz
129 -0.495989 5 C pz 405 -0.491773 16 H px
216 0.484801 8 C pz 249 0.465058 9 C pz
214 -0.461927 8 C px 227 0.454986 8 C dxx
Vector 160 Occ=0.000000D+00 E= 1.113267D+00
MO Center= 2.8D-01, 3.9D-01, 2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.949189 8 C s 184 -7.039759 7 C s
187 4.976402 7 C pz 155 4.853887 6 C s
185 4.372715 7 C px 99 3.803464 4 C py
186 -3.473547 7 C py 188 3.288960 7 C s
129 3.237098 5 C pz 245 -3.249963 9 C pz
Vector 161 Occ=0.000000D+00 E= 1.135428D+00
MO Center= -3.4D-01, 4.8D-01, -4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.021170 5 C px 129 -0.943877 5 C pz
214 0.725408 8 C px 216 -0.680630 8 C pz
98 -0.535612 4 C px 115 0.491784 4 C dyz
112 -0.483027 4 C dxy 395 -0.466381 15 H px
156 -0.457698 6 C px 100 0.441003 4 C pz
Vector 162 Occ=0.000000D+00 E= 1.146093D+00
MO Center= -2.3D-01, 2.8D-01, -2.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.150435 5 C s 155 -18.118523 6 C s
184 10.688130 7 C s 213 -10.505262 8 C s
97 -10.290654 4 C s 242 9.441923 9 C s
100 -9.127898 4 C pz 98 -8.597665 4 C px
39 -6.250932 2 N s 244 5.949637 9 C py
Vector 163 Occ=0.000000D+00 E= 1.160598D+00
MO Center= 1.5D-01, -2.4D-01, 1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.839676 4 C px 243 -0.801144 9 C px
100 -0.750582 4 C pz 245 0.683650 9 C pz
405 0.646886 16 H px 199 0.636766 7 C dxy
202 -0.619922 7 C dyz 407 -0.610303 16 H pz
140 0.552673 5 C dxx 301 0.531049 11 O px
Vector 164 Occ=0.000000D+00 E= 1.170315D+00
MO Center= 4.4D-01, 8.7D-03, 4.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -21.134963 9 C s 155 20.324267 6 C s
184 -19.719831 7 C s 215 17.550530 8 C py
126 -13.175772 5 C s 213 12.044955 8 C s
97 11.749176 4 C s 271 11.766461 10 N s
244 -10.443279 9 C py 187 7.149987 7 C pz
Vector 165 Occ=0.000000D+00 E= 1.176205D+00
MO Center= 7.5D-01, -1.6D+00, 9.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.635517 6 C s 271 -12.133945 10 N s
130 -11.204895 5 C s 101 -10.189862 4 C s
275 -10.034691 10 N s 188 9.315809 7 C s
133 -9.251107 5 C pz 131 -9.026661 5 C px
304 8.198285 11 O s 103 -7.108444 4 C py
Vector 166 Occ=0.000000D+00 E= 1.176618D+00
MO Center= -3.2D-01, -8.8D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.211549 6 C s 271 -3.735928 10 N s
130 -3.196329 5 C s 275 -2.965939 10 N s
101 -2.920031 4 C s 133 -2.786061 5 C pz
188 2.619132 7 C s 131 -2.428807 5 C px
184 2.301808 7 C s 304 2.285575 11 O s
Vector 167 Occ=0.000000D+00 E= 1.183757D+00
MO Center= -8.5D-01, 1.7D-01, -9.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.629787 3 O px 71 -0.606726 3 O pz
11 -0.562433 1 O px 261 -0.559539 9 C dzz
256 0.538814 9 C dxx 13 0.534038 1 O pz
199 -0.461990 7 C dxy 216 0.452882 8 C pz
73 -0.429286 3 O px 127 -0.430744 5 C px
Vector 168 Occ=0.000000D+00 E= 1.186025D+00
MO Center= 2.0D-01, 1.5D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.293545 2 N s 126 -11.257025 5 C s
155 7.610141 6 C s 100 7.108183 4 C pz
98 6.559605 4 C px 271 -6.465522 10 N s
129 -6.057915 5 C pz 127 -5.464155 5 C px
188 -4.888930 7 C s 213 4.903788 8 C s
Vector 169 Occ=0.000000D+00 E= 1.195596D+00
MO Center= -1.6D+00, 6.6D-01, -1.8D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.841399 6 C s 130 15.851267 5 C s
188 -14.113757 7 C s 101 13.381839 4 C s
133 13.028225 5 C pz 131 12.730248 5 C px
43 -9.145294 2 N s 162 9.001098 6 C pz
160 7.996520 6 C px 97 -7.637957 4 C s
Vector 170 Occ=0.000000D+00 E= 1.203174D+00
MO Center= -5.3D-01, -6.3D-01, -5.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.071417 8 C px 220 -1.030312 8 C pz
247 -0.911573 9 C px 249 0.892782 9 C pz
340 -0.872658 13 O px 342 0.816218 13 O pz
276 -0.787199 10 N px 344 0.747500 13 O px
278 0.729270 10 N pz 346 -0.708348 13 O pz
Vector 171 Occ=0.000000D+00 E= 1.215662D+00
MO Center= -1.7D+00, 6.7D-01, -1.9D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.308913 6 C s 97 2.295891 4 C s
126 -2.112472 5 C s 46 1.708089 2 N pz
44 -1.644457 2 N px 184 -1.569051 7 C s
159 1.558919 6 C s 131 -1.426981 5 C px
130 -1.321152 5 C s 186 -1.307549 7 C py
Vector 172 Occ=0.000000D+00 E= 1.215783D+00
MO Center= -8.7D-02, 1.2D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.945913 6 C s 97 9.736423 4 C s
126 -9.026178 5 C s 159 6.882879 6 C s
184 -6.722687 7 C s 130 -5.779494 5 C s
186 -5.584783 7 C py 99 5.484883 4 C py
133 -5.345748 5 C pz 213 -5.320405 8 C s
Vector 173 Occ=0.000000D+00 E= 1.226264D+00
MO Center= 1.3D+00, -1.6D+00, 1.5D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.495129 10 N px 278 -1.405856 10 N pz
301 1.192713 11 O px 303 -1.120902 11 O pz
305 -1.034149 11 O px 307 0.962433 11 O pz
340 0.808010 13 O px 344 -0.786042 13 O px
342 -0.761218 13 O pz 346 0.737473 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.238211D+00
MO Center= 4.3D-01, -3.3D-01, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.177673 4 C s 242 -12.134429 9 C s
213 10.855097 8 C s 126 -10.564557 5 C s
275 9.730474 10 N s 343 -9.349669 13 O s
100 7.283566 4 C pz 98 7.050483 4 C px
155 6.577189 6 C s 188 6.472166 7 C s
Vector 175 Occ=0.000000D+00 E= 1.256148D+00
MO Center= -6.8D-01, 5.5D-02, -7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.439109 3 O s 43 11.535423 2 N s
155 10.319089 6 C s 242 -8.227469 9 C s
97 6.954442 4 C s 126 -6.649744 5 C s
45 -6.230897 2 N py 343 5.760743 13 O s
275 -5.193513 10 N s 184 -4.955565 7 C s
Vector 176 Occ=0.000000D+00 E= 1.261432D+00
MO Center= -7.7D-02, -7.5D-01, -1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 23.394127 9 C s 97 -15.920272 4 C s
126 11.350461 5 C s 155 -11.307138 6 C s
100 -8.376635 4 C pz 98 -7.722349 4 C px
244 7.737713 9 C py 304 -7.015743 11 O s
128 -6.442783 5 C py 216 6.253201 8 C pz
Vector 177 Occ=0.000000D+00 E= 1.266214D+00
MO Center= 1.7D+00, 6.2D-01, 1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.213612 7 C px 191 -2.217262 7 C pz
218 -1.924605 8 C px 220 1.904426 8 C pz
369 1.485749 14 O px 371 -1.466209 14 O pz
373 -1.241859 14 O px 375 1.191961 14 O pz
102 -1.138193 4 C px 249 -1.115768 9 C pz
Vector 178 Occ=0.000000D+00 E= 1.268985D+00
MO Center= 9.6D-01, 5.9D-01, 9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 18.869264 8 C s 155 15.052944 6 C s
184 -14.582587 7 C s 242 -13.979870 9 C s
215 9.544486 8 C py 126 -7.258029 5 C s
244 -6.284269 9 C py 97 6.125422 4 C s
159 -5.325711 6 C s 190 -4.866137 7 C py
Vector 179 Occ=0.000000D+00 E= 1.275814D+00
MO Center= -5.2D-01, 6.9D-01, -6.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.209146 4 C px 104 -1.102000 4 C pz
141 -0.923218 5 C dxy 100 0.915070 4 C pz
44 -0.892301 2 N px 98 -0.882007 4 C px
46 0.832711 2 N pz 144 0.834192 5 C dyz
40 0.828145 2 N px 42 -0.778173 2 N pz
Vector 180 Occ=0.000000D+00 E= 1.281184D+00
MO Center= -5.2D-01, -1.3D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.929331 1 O s 304 -14.602090 11 O s
43 -12.472217 2 N s 45 -8.129689 2 N py
343 7.822044 13 O s 275 7.447697 10 N s
39 -7.299334 2 N s 278 6.769367 10 N pz
276 6.719630 10 N px 97 6.587284 4 C s
Vector 181 Occ=0.000000D+00 E= 1.298815D+00
MO Center= 1.2D-01, -7.4D-02, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.816378 8 C s 343 8.949805 13 O s
159 8.722583 6 C s 130 -7.544566 5 C s
155 -6.137324 6 C s 186 6.107312 7 C py
14 -5.864706 1 O s 101 -5.723679 4 C s
245 -5.355785 9 C pz 133 -5.239824 5 C pz
Vector 182 Occ=0.000000D+00 E= 1.307013D+00
MO Center= -1.3D-01, 4.2D-01, -1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.560245 9 C s 155 -8.985652 6 C s
126 -8.617601 5 C s 72 -7.558678 3 O s
99 6.858267 4 C py 184 -6.622714 7 C s
45 -5.229616 2 N py 130 4.941854 5 C s
213 4.722993 8 C s 14 4.554180 1 O s
Vector 183 Occ=0.000000D+00 E= 1.323415D+00
MO Center= 1.3D-01, -3.6D-01, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.796213 8 C px 220 -1.690346 8 C pz
247 -1.389145 9 C px 102 1.379011 4 C px
189 -1.373248 7 C px 191 1.310141 7 C pz
214 -1.280751 8 C px 249 1.281378 9 C pz
104 -1.208056 4 C pz 216 1.157927 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.327445D+00
MO Center= 1.3D-01, -2.8D-02, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.734591 9 C s 343 -9.648813 13 O s
213 -9.436499 8 C s 130 9.342768 5 C s
159 -8.513532 6 C s 101 6.753581 4 C s
304 6.693747 11 O s 97 -6.382845 4 C s
14 5.404841 1 O s 190 -5.430424 7 C py
Vector 185 Occ=0.000000D+00 E= 1.337179D+00
MO Center= -6.8D-02, -2.2D-01, -5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.845741 9 C s 275 -14.768550 10 N s
97 -14.600209 4 C s 184 10.301553 7 C s
244 10.184044 9 C py 304 9.940681 11 O s
14 9.615116 1 O s 99 9.564466 4 C py
271 -9.053971 10 N s 215 -8.123283 8 C py
Vector 186 Occ=0.000000D+00 E= 1.349028D+00
MO Center= -1.5D-01, -1.2D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.362478 9 C s 43 -12.724700 2 N s
275 -10.950931 10 N s 14 7.666609 1 O s
213 -7.221210 8 C s 343 6.387207 13 O s
10 -6.291688 1 O s 215 -5.611597 8 C py
184 5.013995 7 C s 368 4.913818 14 O s
Vector 187 Occ=0.000000D+00 E= 1.354279D+00
MO Center= 3.3D-01, -6.1D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.521715 2 N s 184 13.278106 7 C s
343 11.742955 13 O s 130 -11.636654 5 C s
159 11.379107 6 C s 72 -11.004797 3 O s
304 -11.002242 11 O s 99 10.416855 4 C py
101 -10.207068 4 C s 126 -9.231992 5 C s
Vector 188 Occ=0.000000D+00 E= 1.386957D+00
MO Center= -1.9D-01, -1.7D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.697638 3 O s 159 -10.473554 6 C s
101 8.761295 4 C s 45 8.530107 2 N py
130 8.311330 5 C s 188 -8.053735 7 C s
14 -7.864029 1 O s 131 7.781043 5 C px
133 7.740373 5 C pz 271 6.462707 10 N s
Vector 189 Occ=0.000000D+00 E= 1.393761D+00
MO Center= 2.2D-01, 8.0D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 -1.085009 6 C dzz 169 1.073951 6 C dxx
257 -0.782464 9 C dxy 261 -0.782804 9 C dzz
256 0.746775 9 C dxx 127 0.705221 5 C px
140 0.666499 5 C dxx 227 0.635126 8 C dxx
129 -0.626059 5 C pz 145 -0.627211 5 C dzz
Vector 190 Occ=0.000000D+00 E= 1.404064D+00
MO Center= 5.3D-01, -5.9D-01, 6.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 17.673174 10 N s 304 -10.230487 11 O s
213 -9.894582 8 C s 242 9.756415 9 C s
219 8.107292 8 C py 130 -7.713496 5 C s
99 7.113709 4 C py 184 -6.131100 7 C s
155 -6.087318 6 C s 339 5.943209 13 O s
Vector 191 Occ=0.000000D+00 E= 1.411262D+00
MO Center= -1.9D-01, -1.0D-01, -1.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.703485 6 C s 43 6.440062 2 N s
275 5.950730 10 N s 68 5.639971 3 O s
339 5.506593 13 O s 97 -5.048385 4 C s
343 -4.647582 13 O s 368 -3.707638 14 O s
72 -3.506362 3 O s 39 -3.044801 2 N s
Vector 192 Occ=0.000000D+00 E= 1.418537D+00
MO Center= 2.6D-01, 4.3D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.611800 11 O s 155 -10.047693 6 C s
343 -9.124352 13 O s 130 8.465428 5 C s
159 -8.341444 6 C s 101 7.385655 4 C s
278 -7.192669 10 N pz 276 -7.082504 10 N px
190 -6.555539 7 C py 126 6.325792 5 C s
Vector 193 Occ=0.000000D+00 E= 1.427774D+00
MO Center= -3.9D-01, 9.9D-02, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.459052 1 O s 343 -9.492909 13 O s
43 -9.401852 2 N s 45 -8.325127 2 N py
304 8.160358 11 O s 10 -8.076452 1 O s
300 -6.885955 11 O s 339 5.870720 13 O s
155 -5.395817 6 C s 72 -4.625829 3 O s
Vector 194 Occ=0.000000D+00 E= 1.433481D+00
MO Center= 7.1D-02, 8.9D-01, -8.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.440589 6 C dxy 173 -1.407377 6 C dyz
156 -1.217614 6 C px 158 1.157984 6 C pz
185 1.045311 7 C px 187 -1.005980 7 C pz
141 -0.890232 5 C dxy 260 0.805125 9 C dyz
257 -0.747682 9 C dxy 127 0.733957 5 C px
Vector 195 Occ=0.000000D+00 E= 1.437734D+00
MO Center= -4.1D-03, -3.3D-02, -2.3D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.594042 2 N s 304 10.144659 11 O s
159 9.368160 6 C s 184 8.447546 7 C s
72 -7.916007 3 O s 133 -7.408697 5 C pz
131 -7.194234 5 C px 130 -7.134808 5 C s
188 7.152034 7 C s 68 7.045807 3 O s
Vector 196 Occ=0.000000D+00 E= 1.451807D+00
MO Center= -7.6D-01, -2.8D-02, -8.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.709846 3 O s 126 -8.655485 5 C s
43 -8.546947 2 N s 68 -7.348810 3 O s
275 7.243245 10 N s 45 6.784202 2 N py
155 6.258763 6 C s 343 -5.816431 13 O s
159 -5.642450 6 C s 39 5.554320 2 N s
Vector 197 Occ=0.000000D+00 E= 1.463261D+00
MO Center= 1.4D-01, 4.2D-02, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.267305 4 C dxy 115 -1.147071 4 C dyz
199 1.136922 7 C dxy 202 -1.134672 7 C dyz
231 -0.885798 8 C dyz 228 0.821637 8 C dxy
227 0.713838 8 C dxx 145 -0.608204 5 C dzz
140 0.561226 5 C dxx 232 -0.538457 8 C dzz
Vector 198 Occ=0.000000D+00 E= 1.463659D+00
MO Center= -5.7D-01, 6.7D-02, -6.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.974251 9 C s 213 11.179322 8 C s
275 -10.012180 10 N s 14 -9.931281 1 O s
45 8.458237 2 N py 184 -8.351795 7 C s
304 7.874859 11 O s 10 7.602513 1 O s
99 6.925963 4 C py 126 -6.824176 5 C s
Vector 199 Occ=0.000000D+00 E= 1.476371D+00
MO Center= -2.4D-01, 8.5D-01, -3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.675408 8 C s 155 7.325397 6 C s
368 -6.416627 14 O s 275 -5.499398 10 N s
99 4.378745 4 C py 159 3.893740 6 C s
216 -3.837216 8 C pz 126 -3.816778 5 C s
187 3.637169 7 C pz 130 -3.585626 5 C s
Vector 200 Occ=0.000000D+00 E= 1.502876D+00
MO Center= 7.0D-02, -3.3D-01, 1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.228352 8 C dxy 231 -1.056774 8 C dyz
141 -0.855720 5 C dxy 144 0.787673 5 C dyz
111 -0.614252 4 C dxx 274 -0.604471 10 N pz
116 0.573628 4 C dzz 260 0.540169 9 C dyz
278 0.539004 10 N pz 286 0.533475 10 N dxy
Vector 201 Occ=0.000000D+00 E= 1.508029D+00
MO Center= 4.9D-02, -3.3D-01, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.158674 7 C s 126 -11.484154 5 C s
215 -9.452523 8 C py 186 -8.930411 7 C py
213 -8.750695 8 C s 99 8.531672 4 C py
214 -8.390621 8 C px 216 -8.013918 8 C pz
68 -7.635125 3 O s 300 -7.565134 11 O s
Vector 202 Occ=0.000000D+00 E= 1.530940D+00
MO Center= 2.6D-01, 6.5D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 24.022554 4 C s 213 -16.043570 8 C s
242 -8.470130 9 C s 184 7.924989 7 C s
126 -7.211126 5 C s 99 -6.989289 4 C py
244 -6.240279 9 C py 343 -5.603203 13 O s
43 -4.745658 2 N s 93 -4.497353 4 C s
Vector 203 Occ=0.000000D+00 E= 1.537999D+00
MO Center= 3.6D-01, 7.9D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.707460 9 C s 99 12.406086 4 C py
126 -8.571896 5 C s 159 7.220427 6 C s
130 -6.929415 5 C s 244 6.293514 9 C py
213 -5.836935 8 C s 128 5.556778 5 C py
127 5.036393 5 C px 129 4.834316 5 C pz
Vector 204 Occ=0.000000D+00 E= 1.550891D+00
MO Center= 1.4D-01, 8.9D-01, 6.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.222747 9 C s 97 -18.136973 4 C s
99 12.695446 4 C py 155 11.680396 6 C s
213 -11.562756 8 C s 244 11.210758 9 C py
184 -8.714484 7 C s 215 -7.374432 8 C py
43 6.078562 2 N s 372 5.700505 14 O s
Vector 205 Occ=0.000000D+00 E= 1.554459D+00
MO Center= 2.0D-01, 3.6D-01, 1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -17.353040 9 C s 213 16.723684 8 C s
214 -13.294685 8 C px 216 -13.246777 8 C pz
245 -11.676197 9 C pz 186 -11.469120 7 C py
243 -10.849696 9 C px 215 -9.259811 8 C py
99 6.149778 4 C py 39 5.135791 2 N s
Vector 206 Occ=0.000000D+00 E= 1.587625D+00
MO Center= 3.6D-01, 3.0D-01, 3.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.432183 5 C s 242 -14.723188 9 C s
213 13.291574 8 C s 271 11.285798 10 N s
97 -10.695610 4 C s 215 9.253018 8 C py
99 -9.111007 4 C py 184 -8.337316 7 C s
368 -7.136675 14 O s 300 -6.693867 11 O s
Vector 207 Occ=0.000000D+00 E= 1.606554D+00
MO Center= 1.0D+00, 8.5D-02, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -17.820452 9 C s 97 17.172339 4 C s
184 6.672299 7 C s 186 -6.695429 7 C py
126 -6.632890 5 C s 214 -6.276362 8 C px
216 -6.300974 8 C pz 322 -6.014836 12 H s
128 5.212053 5 C py 304 5.186695 11 O s
Vector 208 Occ=0.000000D+00 E= 1.621468D+00
MO Center= 2.2D-01, 4.6D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 20.603827 8 C s 97 17.584283 4 C s
184 -14.178686 7 C s 242 -10.163110 9 C s
155 8.662705 6 C s 39 -7.005294 2 N s
244 -6.783017 9 C py 215 6.469747 8 C py
186 6.104074 7 C py 130 5.343447 5 C s
Vector 209 Occ=0.000000D+00 E= 1.622163D+00
MO Center= -6.9D-01, 1.3D-01, -7.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.836494 8 C s 257 1.424319 9 C dxy
97 1.334206 4 C s 184 -1.334143 7 C s
260 -1.301986 9 C dyz 111 -1.006247 4 C dxx
185 0.960746 7 C px 156 -0.912780 6 C px
141 -0.887787 5 C dxy 242 -0.863617 9 C s
Vector 210 Occ=0.000000D+00 E= 1.631855D+00
MO Center= 2.6D-01, -9.9D-01, 3.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.873692 4 C dxy 115 -0.874590 4 C dyz
144 -0.642133 5 C dyz 141 0.637255 5 C dxy
261 0.581040 9 C dzz 256 -0.534686 9 C dxx
358 0.505536 13 O dzz 315 -0.502896 11 O dxy
318 0.503058 11 O dyz 353 -0.485981 13 O dxx
Vector 211 Occ=0.000000D+00 E= 1.646383D+00
MO Center= -1.5D+00, 5.7D-01, -1.7D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.707153 4 C dxy 115 -0.637870 4 C dyz
28 0.576872 1 O dyz 83 -0.540098 3 O dxy
25 -0.522806 1 O dxy 24 -0.492776 1 O dxx
86 0.451081 3 O dyz 145 -0.449168 5 C dzz
29 0.442695 1 O dzz 140 0.440763 5 C dxx
Vector 212 Occ=0.000000D+00 E= 1.654340D+00
MO Center= 2.4D-01, 9.9D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 25.758770 6 C s 184 -19.786507 7 C s
126 -17.831999 5 C s 97 13.223387 4 C s
242 -10.929173 9 C s 213 8.499919 8 C s
159 -6.247121 6 C s 130 5.282572 5 C s
157 -5.297835 6 C py 101 5.213694 4 C s
Vector 213 Occ=0.000000D+00 E= 1.658139D+00
MO Center= 3.9D-02, -1.0D-01, 5.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 20.206716 8 C s 242 -20.003791 9 C s
184 -15.992491 7 C s 97 14.599907 4 C s
155 8.782903 6 C s 126 -8.446195 5 C s
275 -7.977481 10 N s 159 5.828542 6 C s
186 4.577300 7 C py 133 -4.322245 5 C pz
Vector 214 Occ=0.000000D+00 E= 1.689309D+00
MO Center= -1.3D-01, 4.1D-01, -1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.612729 5 C s 155 -16.833874 6 C s
242 10.270921 9 C s 216 9.239027 8 C pz
214 8.796283 8 C px 213 -8.535914 8 C s
245 7.764512 9 C pz 243 7.273440 9 C px
186 6.285772 7 C py 97 -6.146312 4 C s
Vector 215 Occ=0.000000D+00 E= 1.722928D+00
MO Center= -7.9D-01, 3.8D-01, -8.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.290624 2 N s 271 -6.943785 10 N s
100 4.937548 4 C pz 98 4.757665 4 C px
128 4.068958 5 C py 390 -3.902867 15 H s
215 -3.268778 8 C py 368 3.254581 14 O s
132 2.935295 5 C py 42 2.608133 2 N pz
Vector 216 Occ=0.000000D+00 E= 1.735210D+00
MO Center= 4.8D-01, -6.6D-01, 5.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.189363 7 C dxy 202 1.105112 7 C dyz
112 1.085533 4 C dxy 115 -1.041347 4 C dyz
232 0.998830 8 C dzz 227 -0.965908 8 C dxx
144 -0.879712 5 C dyz 170 -0.849263 6 C dxy
141 0.803040 5 C dxy 174 -0.795106 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.756906D+00
MO Center= -1.9D-01, 5.7D-02, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.755422 7 C s 215 -6.488937 8 C py
271 -5.660468 10 N s 128 3.385364 5 C py
213 -3.132512 8 C s 244 3.110038 9 C py
248 2.965881 9 C py 186 -2.918770 7 C py
304 2.821190 11 O s 99 2.489454 4 C py
Vector 218 Occ=0.000000D+00 E= 1.767997D+00
MO Center= 2.8D-01, 2.7D-01, 2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.132931 6 C s 188 4.775810 7 C s
130 -4.659361 5 C s 99 4.596662 4 C py
133 -4.261865 5 C pz 131 -4.102702 5 C px
101 -3.884921 4 C s 213 3.888190 8 C s
128 3.647664 5 C py 186 -3.291117 7 C py
Vector 219 Occ=0.000000D+00 E= 1.778456D+00
MO Center= 4.1D-01, 4.1D-03, 4.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.881060 9 C s 213 -6.207854 8 C s
271 5.578299 10 N s 339 -5.103265 13 O s
214 4.904939 8 C px 216 4.806624 8 C pz
130 4.766268 5 C s 39 4.616320 2 N s
215 4.295809 8 C py 300 4.175638 11 O s
Vector 220 Occ=0.000000D+00 E= 1.821895D+00
MO Center= -1.3D+00, 4.3D-01, -1.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.167878 4 C dzz 111 1.144965 4 C dxx
257 -1.029678 9 C dxy 260 1.019675 9 C dyz
40 0.936517 2 N px 42 -0.877554 2 N pz
141 0.634589 5 C dxy 228 0.630842 8 C dxy
53 0.621545 2 N dxx 58 -0.615789 2 N dzz
Vector 221 Occ=0.000000D+00 E= 1.846310D+00
MO Center= 6.9D-01, -3.8D-01, 7.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 1.388242 7 C dxy 228 1.353814 8 C dxy
231 -1.360088 8 C dyz 202 -1.335795 7 C dyz
112 -1.256715 4 C dxy 115 1.215888 4 C dyz
257 -0.885345 9 C dxy 144 0.769562 5 C dyz
261 -0.760961 9 C dzz 256 0.715591 9 C dxx
Vector 222 Occ=0.000000D+00 E= 1.865385D+00
MO Center= -1.6D-01, 5.7D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.170149 8 C s 97 4.843199 4 C s
271 -4.852727 10 N s 39 -4.576613 2 N s
389 3.989935 15 H s 186 3.899279 7 C py
42 -3.528350 2 N pz 99 -3.282126 4 C py
40 -3.162093 2 N px 98 -2.890451 4 C px
Vector 223 Occ=0.000000D+00 E= 1.890269D+00
MO Center= -3.4D-01, -1.5D-01, -3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.813754 7 C s 130 4.892272 5 C s
159 -4.484767 6 C s 215 -4.322487 8 C py
101 4.069800 4 C s 271 -3.762232 10 N s
188 -3.512535 7 C s 273 -3.328212 10 N py
131 3.095170 5 C px 133 3.093020 5 C pz
Vector 224 Occ=0.000000D+00 E= 1.917356D+00
MO Center= -2.2D-01, 1.4D-01, -2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.105447 2 N s 216 6.813995 8 C pz
271 -6.826762 10 N s 273 -6.153937 10 N py
100 6.050806 4 C pz 214 5.897175 8 C px
215 -5.709192 8 C py 184 5.615910 7 C s
186 5.630830 7 C py 98 5.348952 4 C px
Vector 225 Occ=0.000000D+00 E= 1.969473D+00
MO Center= 3.5D-01, -1.6D-01, 3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.114987 8 C py 186 8.706006 7 C py
99 -5.597361 4 C py 214 5.225320 8 C px
97 -4.810537 4 C s 216 4.680296 8 C pz
242 4.407055 9 C s 128 -4.294868 5 C py
274 -4.230889 10 N pz 130 3.997039 5 C s
Vector 226 Occ=0.000000D+00 E= 2.002134D+00
MO Center= -1.0D+00, 1.6D-01, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.140912 10 N s 99 5.840015 4 C py
39 5.663472 2 N s 41 -5.193342 2 N py
126 -4.608456 5 C s 273 4.169852 10 N py
68 -4.116125 3 O s 216 -3.816074 8 C pz
213 -3.639398 8 C s 214 -3.551818 8 C px
Vector 227 Occ=0.000000D+00 E= 2.022577D+00
MO Center= -1.3D+00, 3.4D-02, -1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.925698 2 N s 242 -9.905260 9 C s
271 5.392156 10 N s 43 -4.669943 2 N s
41 4.545207 2 N py 99 -4.521879 4 C py
10 -4.010463 1 O s 216 -4.017802 8 C pz
214 -3.947537 8 C px 155 3.812803 6 C s
Vector 228 Occ=0.000000D+00 E= 2.043507D+00
MO Center= 3.5D-01, 3.4D-02, 3.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 20.043891 9 C s 99 9.212765 4 C py
213 -7.291442 8 C s 216 6.899692 8 C pz
97 -6.851094 4 C s 214 6.262966 8 C px
244 5.949543 9 C py 41 -4.964753 2 N py
273 -4.852086 10 N py 322 -3.656569 12 H s
Vector 229 Occ=0.000000D+00 E= 2.053627D+00
MO Center= -2.7D-01, -3.8D-01, -2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 15.238400 10 N s 39 -12.089970 2 N s
242 8.637537 9 C s 213 -7.437429 8 C s
215 6.657688 8 C py 100 -5.798043 4 C pz
98 -5.562587 4 C px 245 4.684496 9 C pz
243 4.405153 9 C px 275 -3.326561 10 N s
Vector 230 Occ=0.000000D+00 E= 2.072640D+00
MO Center= 1.4D+00, -3.6D-01, 1.6D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.931773 14 O dyz 383 0.898399 14 O dxy
369 -0.753524 14 O px 272 0.746488 10 N px
371 0.720020 14 O pz 199 -0.697533 7 C dxy
203 -0.683957 7 C dzz 274 -0.677106 10 N pz
198 0.643607 7 C dxx 357 0.629715 13 O dyz
Vector 231 Occ=0.000000D+00 E= 2.083481D+00
MO Center= -2.1D-02, -2.4D-01, -4.0D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.117998 10 N s 242 -12.606030 9 C s
39 -11.561850 2 N s 97 7.327775 4 C s
216 -6.086897 8 C pz 99 -5.592852 4 C py
244 -5.462418 9 C py 215 5.321894 8 C py
214 -5.231045 8 C px 273 4.338173 10 N py
Vector 232 Occ=0.000000D+00 E= 2.094615D+00
MO Center= 1.7D+00, 1.3D-01, 1.8D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.948850 14 O dxy 198 -0.776207 7 C dxx
386 -0.763284 14 O dyz 387 0.752925 14 O dzz
203 0.729453 7 C dzz 228 -0.680822 8 C dxy
382 -0.668191 14 O dxx 231 0.648903 8 C dyz
202 0.603464 7 C dyz 276 0.531566 10 N px
Vector 233 Occ=0.000000D+00 E= 2.126487D+00
MO Center= -4.6D-01, -1.5D-01, -4.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.234096 10 N s 215 5.830911 8 C py
213 3.154564 8 C s 184 -3.103492 7 C s
372 -2.631471 14 O s 322 2.441948 12 H s
39 -2.325919 2 N s 273 2.331628 10 N py
259 2.294540 9 C dyy 230 -2.267050 8 C dyy
Vector 234 Occ=0.000000D+00 E= 2.177160D+00
MO Center= 2.7D-01, -3.1D-02, 2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.762233 10 N s 184 -5.474071 7 C s
201 4.423469 7 C dyy 209 -4.189667 8 C s
130 3.859886 5 C s 238 3.634044 9 C s
114 -3.576956 4 C dyy 215 3.384945 8 C py
101 3.138582 4 C s 144 3.091013 5 C dyz
Vector 235 Occ=0.000000D+00 E= 2.195536D+00
MO Center= -3.1D-01, 9.6D-01, -4.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.998250 9 C s 39 -4.709943 2 N s
99 4.633497 4 C py 155 -3.433482 6 C s
130 -3.154804 5 C s 201 3.044649 7 C dyy
129 2.824740 5 C pz 127 2.697195 5 C px
100 -2.536108 4 C pz 159 2.544685 6 C s
Vector 236 Occ=0.000000D+00 E= 2.213904D+00
MO Center= -1.8D+00, 4.7D-01, -1.9D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.057431 1 O dxy 83 -1.046858 3 O dxy
86 0.999831 3 O dyz 28 -0.977995 1 O dyz
58 0.937597 2 N dzz 53 -0.927331 2 N dxx
102 0.683487 4 C px 44 -0.658380 2 N px
40 0.640010 2 N px 104 -0.639807 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.238746D+00
MO Center= 9.7D-01, -1.0D+00, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.227530 8 C dxy 286 1.165731 10 N dxy
231 -1.100064 8 C dyz 289 -0.999675 10 N dyz
198 0.884425 7 C dxx 203 -0.838975 7 C dzz
290 0.641618 10 N dzz 314 -0.637141 11 O dxx
319 0.575743 11 O dzz 257 -0.566705 9 C dxy
Vector 238 Occ=0.000000D+00 E= 2.269517D+00
MO Center= 1.1D+00, -4.2D-01, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.188763 10 N s 215 4.865872 8 C py
372 -4.871136 14 O s 322 3.488754 12 H s
275 3.094049 10 N s 130 -2.721305 5 C s
213 -2.725211 8 C s 187 2.656572 7 C pz
188 2.640324 7 C s 267 -2.611375 10 N s
Vector 239 Occ=0.000000D+00 E= 2.298680D+00
MO Center= -3.3D-01, 3.9D-01, -3.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.789470 16 H s 113 7.095181 4 C dxz
259 -6.903187 9 C dyy 257 -5.624806 9 C dxy
43 5.540321 2 N s 116 4.931571 4 C dzz
242 4.826036 9 C s 260 -4.844441 9 C dyz
97 -4.698149 4 C s 111 4.451830 4 C dxx
Vector 240 Occ=0.000000D+00 E= 2.352306D+00
MO Center= -4.7D-01, -6.7D-01, -4.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.328277 2 N dxy 57 -1.263389 2 N dyz
289 -0.829158 10 N dyz 354 0.824694 13 O dxy
357 -0.815236 13 O dyz 285 0.757118 10 N dxx
286 0.745446 10 N dxy 290 -0.687377 10 N dzz
86 -0.672832 3 O dyz 83 0.640186 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.376252D+00
MO Center= -1.0D-01, 2.5D-01, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.002217 10 N s 39 -5.261614 2 N s
231 3.887384 8 C dyz 399 -3.601409 16 H s
228 3.288066 8 C dxy 273 3.081300 10 N py
200 2.917009 7 C dxz 257 2.869198 9 C dxy
300 -2.793661 11 O s 260 2.761239 9 C dyz
Vector 242 Occ=0.000000D+00 E= 2.397197D+00
MO Center= -3.7D-01, -4.4D-01, -3.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.388565 2 N dxy 57 -1.303746 2 N dyz
112 -1.007039 4 C dxy 115 0.953168 4 C dyz
285 -0.849086 10 N dxx 199 0.816298 7 C dxy
202 -0.802361 7 C dyz 290 0.782699 10 N dzz
354 -0.768684 13 O dxy 357 0.751370 13 O dyz
Vector 243 Occ=0.000000D+00 E= 2.455051D+00
MO Center= 1.3D+00, -6.5D-01, 1.4D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.167178 10 N s 368 -4.834384 14 O s
184 4.506791 7 C s 39 4.180692 2 N s
242 -3.537710 9 C s 304 -3.516724 11 O s
288 -3.465104 10 N dyy 155 3.375636 6 C s
209 3.370023 8 C s 275 3.317506 10 N s
Vector 244 Occ=0.000000D+00 E= 2.497021D+00
MO Center= 5.9D-02, 3.3D-01, 3.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.110299 14 O s 39 -5.129409 2 N s
271 -4.416088 10 N s 200 -3.706892 7 C dxz
122 3.426986 5 C s 242 3.443444 9 C s
230 3.363399 8 C dyy 114 -3.239010 4 C dyy
216 3.226059 8 C pz 43 -3.103622 2 N s
Vector 245 Occ=0.000000D+00 E= 2.576104D+00
MO Center= 1.4D+00, -6.2D-01, 1.5D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.336956 11 O s 213 3.301660 8 C s
97 -3.192100 4 C s 271 -2.829221 10 N s
339 2.701252 13 O s 372 -2.536597 14 O s
368 -2.503262 14 O s 303 -2.450716 11 O pz
231 2.386788 8 C dyz 185 2.374865 7 C px
Vector 246 Occ=0.000000D+00 E= 2.605694D+00
MO Center= 9.2D-01, 6.7D-02, 9.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 12.009002 14 O s 275 4.546813 10 N s
201 -4.330938 7 C dyy 180 -3.988976 7 C s
321 -3.718811 12 H s 187 -3.172627 7 C pz
244 -3.170405 9 C py 151 3.003990 6 C s
144 -2.902182 5 C dyz 209 2.889880 8 C s
Vector 247 Occ=0.000000D+00 E= 2.626224D+00
MO Center= -1.0D+00, 8.1D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.982011 2 N s 10 -5.763326 1 O s
68 -5.204413 3 O s 43 -3.608991 2 N s
12 2.946386 1 O py 339 -2.629999 13 O s
70 -2.451450 3 O py 159 2.231586 6 C s
271 2.198257 10 N s 213 2.041425 8 C s
Vector 248 Occ=0.000000D+00 E= 2.648890D+00
MO Center= 7.6D-02, -7.6D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.505618 11 O s 271 -4.405131 10 N s
68 -4.226249 3 O s 10 -4.081528 1 O s
275 4.062389 10 N s 39 3.843066 2 N s
43 -3.744278 2 N s 339 3.660110 13 O s
130 -2.530006 5 C s 159 2.320790 6 C s
Vector 249 Occ=0.000000D+00 E= 2.664703D+00
MO Center= -7.2D-02, -1.2D+00, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.471148 13 O s 68 -5.062068 3 O s
300 -4.947820 11 O s 41 -4.844184 2 N py
273 4.371424 10 N py 216 -4.239916 8 C pz
214 -4.181568 8 C px 272 4.142519 10 N px
10 4.070870 1 O s 274 3.989612 10 N pz
Vector 250 Occ=0.000000D+00 E= 2.672808D+00
MO Center= -3.5D-01, -3.3D-02, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.177689 9 C s 41 6.620113 2 N py
68 6.263616 3 O s 99 -6.086908 4 C py
10 -5.755121 1 O s 130 -4.154150 5 C s
372 -3.845757 14 O s 322 3.478970 12 H s
188 3.347239 7 C s 213 3.353954 8 C s
Vector 251 Occ=0.000000D+00 E= 2.728588D+00
MO Center= -9.4D-02, -3.8D-01, -6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.176833 9 C s 339 -6.634666 13 O s
184 -5.550862 7 C s 300 5.527569 11 O s
214 5.383111 8 C px 216 5.309486 8 C pz
272 -4.797863 10 N px 274 -4.746143 10 N pz
215 4.360971 8 C py 186 3.849077 7 C py
Vector 252 Occ=0.000000D+00 E= 2.739789D+00
MO Center= 1.4D-01, 5.9D-01, 9.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.485076 9 C px 210 0.473739 8 C px
181 0.456204 7 C px 94 0.444158 4 C px
183 -0.430231 7 C pz 212 -0.415562 8 C pz
96 -0.405831 4 C pz 235 -0.406635 9 C px
241 -0.403182 9 C pz 206 -0.397605 8 C px
Vector 253 Occ=0.000000D+00 E= 2.757055D+00
MO Center= -1.6D-01, 4.1D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.445088 10 N s 41 -4.139129 2 N py
399 4.009812 16 H s 115 -3.863702 4 C dyz
112 -3.716808 4 C dxy 68 -3.535740 3 O s
10 3.244653 1 O s 257 -2.958338 9 C dxy
343 -2.967258 13 O s 231 -2.927882 8 C dyz
Vector 254 Occ=0.000000D+00 E= 2.839867D+00
MO Center= -1.7D+00, 3.9D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.530768 2 N s 39 5.254902 2 N s
213 4.271147 8 C s 126 -3.923056 5 C s
271 -3.811723 10 N s 14 -3.703307 1 O s
114 -3.622872 4 C dyy 72 -3.343493 3 O s
245 -3.024307 9 C pz 215 -2.954776 8 C py
Vector 255 Occ=0.000000D+00 E= 2.888761D+00
MO Center= 3.6D-01, -1.8D-01, 4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.679382 9 C s 322 3.111167 12 H s
126 -2.930780 5 C s 229 -2.851536 8 C dxz
159 2.481977 6 C s 259 2.482394 9 C dyy
202 -2.459847 7 C dyz 399 -2.457539 16 H s
130 -2.309612 5 C s 115 2.280583 4 C dyz
Vector 256 Occ=0.000000D+00 E= 2.898856D+00
MO Center= 1.3D+00, -1.3D+00, 1.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.797876 14 O s 271 -7.515371 10 N s
242 5.451079 9 C s 275 -5.063128 10 N s
155 -4.656861 6 C s 304 4.044819 11 O s
321 -4.007404 12 H s 186 3.827434 7 C py
216 3.576108 8 C pz 97 -3.381690 4 C s
Vector 257 Occ=0.000000D+00 E= 2.953201D+00
MO Center= -7.7D-02, 1.2D+00, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.986945 5 C px 125 -0.927172 5 C pz
119 -0.723588 5 C px 121 0.680379 5 C pz
112 -0.571858 4 C dxy 115 0.549861 4 C dyz
181 -0.454522 7 C px 210 -0.440382 8 C px
183 0.429117 7 C pz 239 -0.425182 9 C px
Vector 258 Occ=0.000000D+00 E= 2.954986D+00
MO Center= -2.9D-01, 3.7D-01, -3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.953837 4 C px 96 -0.896182 4 C pz
210 -0.754101 8 C px 212 0.708795 8 C pz
90 -0.679411 4 C px 92 0.637773 4 C pz
206 0.531416 8 C px 208 -0.500201 8 C pz
123 -0.391766 5 C px 125 0.370003 5 C pz
Vector 259 Occ=0.000000D+00 E= 2.984126D+00
MO Center= 5.8D-01, 2.1D-01, 6.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.972216 7 C px 183 -0.919631 7 C pz
239 -0.730609 9 C px 177 -0.685207 7 C px
241 0.685297 9 C pz 179 0.644708 7 C pz
235 0.511404 9 C px 237 -0.481295 9 C pz
227 -0.445869 8 C dxx 232 0.438808 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.993926D+00
MO Center= 2.6D-01, 7.0D-01, 2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.826826 6 C px 154 -0.777894 6 C pz
210 -0.662250 8 C px 212 0.621349 8 C pz
148 -0.611652 6 C px 239 0.605616 9 C px
150 0.576936 6 C pz 241 -0.570822 9 C pz
94 -0.489666 4 C px 96 0.460087 4 C pz
Vector 261 Occ=0.000000D+00 E= 3.043760D+00
MO Center= 1.6D+00, -3.9D-02, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 4.381060 12 H s 300 3.650641 11 O s
184 -3.464828 7 C s 275 -3.023835 10 N s
321 -2.841832 12 H s 159 2.411801 6 C s
219 -2.177279 8 C py 220 1.964063 8 C pz
339 -1.840075 13 O s 306 -1.772086 11 O py
Vector 262 Occ=0.000000D+00 E= 3.136470D+00
MO Center= -3.4D-01, 9.6D-01, -4.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.472962 8 C s 126 4.936030 5 C s
389 4.932433 15 H s 242 -4.497599 9 C s
399 -4.297835 16 H s 215 4.261194 8 C py
244 -4.113420 9 C py 128 -3.660598 5 C py
14 -3.530654 1 O s 343 3.483183 13 O s
Vector 263 Occ=0.000000D+00 E= 3.162655D+00
MO Center= 2.2D-01, 6.1D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.501703 3 O s 45 3.348807 2 N py
343 -2.539290 13 O s 43 -2.029598 2 N s
276 -1.884654 10 N px 249 -1.873960 9 C pz
278 -1.867945 10 N pz 275 1.738308 10 N s
213 1.696674 8 C s 14 -1.683664 1 O s
Vector 264 Occ=0.000000D+00 E= 3.199498D+00
MO Center= 8.6D-02, 6.5D-01, 2.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.610094 9 C dxy 260 -0.595744 9 C dyz
152 -0.564202 6 C px 181 0.552671 7 C px
218 -0.546352 8 C px 154 0.533146 6 C pz
183 -0.520954 7 C pz 102 -0.516303 4 C px
220 0.514878 8 C pz 123 0.503812 5 C px
Vector 265 Occ=0.000000D+00 E= 3.218935D+00
MO Center= 1.0D-01, 6.7D-01, 4.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.551080 4 C dxy 109 -0.517506 4 C dyz
193 0.489597 7 C dxy 112 -0.477661 4 C dxy
196 -0.462307 7 C dyz 115 0.434233 4 C dyz
255 -0.381030 9 C dzz 251 -0.362280 9 C dxy
134 -0.357049 5 C dxx 250 0.351894 9 C dxx
Vector 266 Occ=0.000000D+00 E= 3.265920D+00
MO Center= 2.7D-01, 8.2D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.517203 6 C px 154 -0.478387 6 C pz
242 0.441341 9 C s 98 -0.433156 4 C px
164 0.427403 6 C dxy 167 -0.410114 6 C dyz
135 0.405803 5 C dxy 170 -0.383004 6 C dxy
254 0.373100 9 C dyz 216 0.369652 8 C pz
Vector 267 Occ=0.000000D+00 E= 3.268721D+00
MO Center= -3.2D-01, 2.1D-01, -3.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.972339 9 C s 213 -6.355781 8 C s
126 6.065115 5 C s 97 -5.970837 4 C s
43 5.273943 2 N s 184 5.074388 7 C s
72 -3.791152 3 O s 343 -3.574834 13 O s
275 3.550503 10 N s 244 3.494098 9 C py
Vector 268 Occ=0.000000D+00 E= 3.315254D+00
MO Center= 6.5D-01, -1.1D+00, 7.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.008992 10 N s 304 -8.630492 11 O s
300 7.174391 11 O s 213 5.857076 8 C s
72 5.180115 3 O s 159 -4.961988 6 C s
68 -3.977695 3 O s 242 -3.970646 9 C s
339 3.953165 13 O s 368 -3.465935 14 O s
Vector 269 Occ=0.000000D+00 E= 3.359512D+00
MO Center= -6.5D-02, -6.8D-02, -6.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -10.368465 9 C s 43 10.185835 2 N s
368 -6.739373 14 O s 213 6.204775 8 C s
68 5.924940 3 O s 343 5.542910 13 O s
14 -5.240837 1 O s 97 5.038032 4 C s
72 -4.995639 3 O s 159 4.693902 6 C s
Vector 270 Occ=0.000000D+00 E= 3.382741D+00
MO Center= -1.5D+00, 8.9D-01, -1.7D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.459731 1 O s 10 -10.566006 1 O s
72 -9.317176 3 O s 45 -8.889848 2 N py
68 6.994093 3 O s 43 -4.430507 2 N s
126 3.182724 5 C s 213 2.871355 8 C s
368 -2.651023 14 O s 130 2.389079 5 C s
Vector 271 Occ=0.000000D+00 E= 3.389940D+00
MO Center= 1.0D+00, -1.2D+00, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.388390 11 O s 300 -12.054584 11 O s
343 -10.880998 13 O s 339 7.970649 13 O s
276 -7.120548 10 N px 278 -7.145149 10 N pz
72 5.941214 3 O s 368 -5.278604 14 O s
14 -5.098466 1 O s 45 5.065015 2 N py
Vector 272 Occ=0.000000D+00 E= 3.413136D+00
MO Center= -4.0D-01, -3.7D-01, -3.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -8.254913 13 O s 43 7.526263 2 N s
72 -7.336960 3 O s 339 6.322527 13 O s
68 5.852877 3 O s 275 5.561049 10 N s
97 5.403815 4 C s 368 4.097767 14 O s
242 -3.753580 9 C s 126 -3.590798 5 C s
Vector 273 Occ=0.000000D+00 E= 3.423619D+00
MO Center= -2.3D-01, 3.9D-01, -2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.349117 9 C s 159 6.657933 6 C s
343 6.089460 13 O s 130 -5.950276 5 C s
275 -5.575390 10 N s 339 -5.462057 13 O s
101 -4.545385 4 C s 14 -3.664068 1 O s
131 -3.428229 5 C px 133 -3.427784 5 C pz
Vector 274 Occ=0.000000D+00 E= 3.442552D+00
MO Center= -1.4D-01, 6.7D-01, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.761253 9 C dxy 254 -0.716913 9 C dyz
112 0.683715 4 C dxy 115 -0.681458 4 C dyz
135 0.585479 5 C dxy 260 0.546778 9 C dyz
257 -0.527837 9 C dxy 145 -0.521477 5 C dzz
138 -0.486421 5 C dyz 106 -0.473275 4 C dxy
Vector 275 Occ=0.000000D+00 E= 3.448028D+00
MO Center= -1.8D-01, 3.8D-01, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.031268 5 C s 159 -4.948346 6 C s
133 4.166210 5 C pz 101 4.045923 4 C s
131 4.015111 5 C px 188 -3.717408 7 C s
14 3.249549 1 O s 39 -3.008633 2 N s
103 2.910353 4 C py 242 2.681966 9 C s
Vector 276 Occ=0.000000D+00 E= 3.466552D+00
MO Center= -1.4D-01, 1.0D+00, -2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.113861 4 C s 43 -4.816349 2 N s
72 4.075712 3 O s 126 -4.072876 5 C s
389 -3.478787 15 H s 93 -3.267942 4 C s
242 -2.835827 9 C s 68 -2.806409 3 O s
122 2.701147 5 C s 39 2.660829 2 N s
Vector 277 Occ=0.000000D+00 E= 3.474688D+00
MO Center= 3.1D-01, 8.4D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.779224 7 C dxy 196 -0.727727 7 C dyz
199 -0.659476 7 C dxy 202 0.609651 7 C dyz
167 0.512866 6 C dyz 164 -0.499042 6 C dxy
214 -0.481395 8 C px 243 0.482658 9 C px
225 0.462731 8 C dyz 222 -0.458204 8 C dxy
Vector 278 Occ=0.000000D+00 E= 3.496682D+00
MO Center= 3.9D-01, 5.7D-01, 3.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 -0.573444 7 C dzz 192 0.555287 7 C dxx
203 0.517697 7 C dzz 198 -0.494191 7 C dxx
225 0.453790 8 C dyz 250 0.451870 9 C dxx
255 -0.445368 9 C dzz 222 -0.442803 8 C dxy
164 0.417457 6 C dxy 187 0.373013 7 C pz
Vector 279 Occ=0.000000D+00 E= 3.502158D+00
MO Center= 1.3D-01, 8.5D-01, 6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.265509 2 N s 97 -5.453003 4 C s
368 4.607435 14 O s 130 -4.176889 5 C s
159 4.073352 6 C s 213 -3.635037 8 C s
14 -3.512807 1 O s 133 -3.522732 5 C pz
131 -3.411705 5 C px 184 3.405098 7 C s
Vector 280 Occ=0.000000D+00 E= 3.533969D+00
MO Center= 1.2D-01, 7.7D-01, 4.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.712490 5 C dxy 138 -0.680703 5 C dyz
242 -0.655286 9 C s 100 0.552286 4 C pz
144 0.515784 5 C dyz 155 0.517654 6 C s
216 -0.515673 8 C pz 202 -0.498645 7 C dyz
129 -0.483540 5 C pz 228 -0.483028 8 C dxy
Vector 281 Occ=0.000000D+00 E= 3.536758D+00
MO Center= 3.0D-01, 3.4D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.911915 9 C s 155 -8.540678 6 C s
275 -6.075406 10 N s 339 -4.133768 13 O s
99 4.019502 4 C py 368 3.877062 14 O s
159 3.361099 6 C s 151 3.092670 6 C s
129 3.010617 5 C pz 127 2.910747 5 C px
Vector 282 Occ=0.000000D+00 E= 3.589466D+00
MO Center= -3.5D-02, 2.7D-01, -6.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.243690 9 C s 97 -7.615318 4 C s
213 -5.359883 8 C s 155 -4.839065 6 C s
244 4.283686 9 C py 100 -3.991255 4 C pz
126 3.890999 5 C s 98 -3.522177 4 C px
238 -3.451719 9 C s 39 -2.695315 2 N s
Vector 283 Occ=0.000000D+00 E= 3.619958D+00
MO Center= 4.0D-01, 9.3D-01, 3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.113665 8 C s 155 4.727367 6 C s
368 4.074865 14 O s 130 -3.988413 5 C s
186 -3.875667 7 C py 159 3.312086 6 C s
188 2.881225 7 C s 101 -2.662363 4 C s
162 -2.576091 6 C pz 372 -2.342444 14 O s
Vector 284 Occ=0.000000D+00 E= 3.625427D+00
MO Center= 3.6D-02, 7.6D-01, -3.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.912712 5 C s 275 4.893241 10 N s
271 3.951106 10 N s 155 -3.886859 6 C s
215 3.828730 8 C py 43 -3.545379 2 N s
304 -3.028869 11 O s 129 2.985151 5 C pz
127 2.642102 5 C px 97 2.624390 4 C s
Vector 285 Occ=0.000000D+00 E= 3.656996D+00
MO Center= 1.0D-01, 2.7D-01, 8.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.701366 4 C dxy 112 -0.700432 4 C dxy
115 0.695963 4 C dyz 227 -0.694906 8 C dxx
232 0.678412 8 C dzz 109 -0.669037 4 C dyz
221 0.623936 8 C dxx 226 -0.599643 8 C dzz
199 -0.522324 7 C dxy 245 0.520773 9 C pz
Vector 286 Occ=0.000000D+00 E= 3.667532D+00
MO Center= -2.0D-01, 6.7D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.347712 5 C s 99 6.741133 4 C py
213 4.284489 8 C s 245 -4.219447 9 C pz
243 -3.976197 9 C px 39 3.663658 2 N s
41 -3.614263 2 N py 216 -2.766622 8 C pz
98 2.693964 4 C px 214 -2.675786 8 C px
Vector 287 Occ=0.000000D+00 E= 3.691287D+00
MO Center= 3.0D-02, 2.5D-01, 7.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.777245 7 C s 99 5.507713 4 C py
126 -5.437809 5 C s 186 -5.443429 7 C py
214 -5.325658 8 C px 216 -5.208824 8 C pz
215 -4.804025 8 C py 242 -4.376940 9 C s
245 -3.874080 9 C pz 155 3.792660 6 C s
Vector 288 Occ=0.000000D+00 E= 3.702873D+00
MO Center= 2.5D-01, 8.4D-01, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.812995 6 C dxy 167 -0.721062 6 C dyz
115 0.630147 4 C dyz 170 -0.626451 6 C dxy
193 0.608677 7 C dxy 112 -0.604595 4 C dxy
199 -0.585442 7 C dxy 109 -0.581882 4 C dyz
106 0.574627 4 C dxy 202 0.571786 7 C dyz
Vector 289 Occ=0.000000D+00 E= 3.705855D+00
MO Center= 8.6D-01, 4.7D-01, 8.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.405554 10 N s 213 -4.681471 8 C s
97 4.434416 4 C s 184 -3.732624 7 C s
304 -3.662280 11 O s 300 3.047767 11 O s
159 -2.480188 6 C s 242 2.451669 9 C s
43 -2.356876 2 N s 216 2.116788 8 C pz
Vector 290 Occ=0.000000D+00 E= 3.714384D+00
MO Center= 3.2D-01, 3.1D-01, 3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.348839 8 C dxy 231 -1.174357 8 C dyz
222 -0.982446 8 C dxy 225 0.875578 8 C dyz
198 0.728130 7 C dxx 203 -0.682285 7 C dzz
111 -0.502118 4 C dxx 116 0.496701 4 C dzz
141 -0.492897 5 C dxy 192 -0.493171 7 C dxx
Vector 291 Occ=0.000000D+00 E= 3.730119D+00
MO Center= -3.4D-02, 8.1D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.911471 9 C dxy 260 -0.799090 9 C dyz
251 -0.640781 9 C dxy 254 0.567358 9 C dyz
116 0.543844 4 C dzz 111 -0.513820 4 C dxx
163 0.512198 6 C dxx 231 0.498354 8 C dyz
168 -0.489396 6 C dzz 228 -0.458372 8 C dxy
Vector 292 Occ=0.000000D+00 E= 3.760577D+00
MO Center= -3.0D-02, 7.1D-01, -9.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 -0.807045 6 C dxy 173 0.794560 6 C dyz
111 0.735309 4 C dxx 141 0.735011 5 C dxy
116 -0.712391 4 C dzz 228 0.677274 8 C dxy
260 0.672813 9 C dyz 156 0.669248 6 C px
144 -0.613411 5 C dyz 167 -0.609170 6 C dyz
Vector 293 Occ=0.000000D+00 E= 3.764131D+00
MO Center= 4.3D-01, 5.5D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.070391 4 C s 126 -13.894503 5 C s
155 13.477195 6 C s 184 -12.792311 7 C s
213 11.936543 8 C s 242 -11.643147 9 C s
244 -8.387246 9 C py 215 7.558494 8 C py
100 5.190092 4 C pz 98 4.835735 4 C px
Vector 294 Occ=0.000000D+00 E= 3.808719D+00
MO Center= 8.1D-02, 6.0D-01, 2.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.615896 4 C s 126 -6.454421 5 C s
155 4.396312 6 C s 128 4.209824 5 C py
213 -3.390760 8 C s 186 -3.120775 7 C py
242 -2.575565 9 C s 98 2.501508 4 C px
100 2.460990 4 C pz 229 -2.337103 8 C dxz
Vector 295 Occ=0.000000D+00 E= 3.862132D+00
MO Center= 6.4D-01, 1.3D+00, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.452711 6 C s 184 -13.693978 7 C s
213 10.494124 8 C s 126 -8.113032 5 C s
242 -6.938589 9 C s 215 6.454540 8 C py
97 6.046937 4 C s 187 5.355234 7 C pz
185 5.137403 7 C px 157 -4.592473 6 C py
Vector 296 Occ=0.000000D+00 E= 3.871335D+00
MO Center= 1.6D-01, 5.9D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.824072 7 C s 126 4.454853 5 C s
399 3.333909 16 H s 242 -3.042157 9 C s
275 -2.856392 10 N s 155 -2.617064 6 C s
368 2.597328 14 O s 115 2.536874 4 C dyz
99 -2.456711 4 C py 112 2.296284 4 C dxy
Vector 297 Occ=0.000000D+00 E= 3.873116D+00
MO Center= 3.3D-01, 7.3D-01, 2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.475023 4 C dxy 184 0.912527 7 C s
199 -0.878038 7 C dxy 174 -0.871317 6 C dzz
140 0.821919 5 C dxx 231 0.759682 8 C dyz
256 -0.738729 9 C dxx 202 0.724204 7 C dyz
126 0.710424 5 C s 106 -0.653484 4 C dxy
Vector 298 Occ=0.000000D+00 E= 3.905045D+00
MO Center= -4.1D-02, -7.8D-01, 3.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.937058 10 N px 270 -0.882720 10 N pz
218 -0.754071 8 C px 36 -0.718344 2 N px
220 0.713415 8 C pz 264 -0.703743 10 N px
38 0.678170 2 N pz 266 0.661851 10 N pz
276 0.659201 10 N px 278 -0.630297 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.911942D+00
MO Center= 5.1D-02, 6.6D-01, -8.8D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.444830 9 C s 213 -5.237659 8 C s
155 -4.945212 6 C s 97 -4.421352 4 C s
99 3.561306 4 C py 184 3.003449 7 C s
144 -2.695745 5 C dyz 141 -2.502620 5 C dxy
186 2.308481 7 C py 202 -2.315306 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.929963D+00
MO Center= -6.6D-01, 1.3D-01, -7.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.922696 2 N px 38 -0.866830 2 N pz
260 0.741924 9 C dyz 257 -0.735705 9 C dxy
32 -0.677709 2 N px 34 0.636958 2 N pz
268 0.624611 10 N px 102 -0.595528 4 C px
98 0.587448 4 C px 100 -0.590036 4 C pz
Vector 301 Occ=0.000000D+00 E= 3.967818D+00
MO Center= 4.3D-01, 4.6D-01, 4.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.686467 8 C s 184 -2.560122 7 C s
97 -2.374944 4 C s 201 -2.244415 7 C dyy
43 1.918731 2 N s 122 1.901283 5 C s
258 1.858278 9 C dxz 142 1.695189 5 C dxz
215 1.592198 8 C py 187 1.548624 7 C pz
Vector 302 Occ=0.000000D+00 E= 3.981224D+00
MO Center= 1.9D+00, -6.5D-02, 2.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.914878 7 C dxy 202 -0.862860 7 C dyz
324 -0.836687 12 H px 326 0.791683 12 H pz
218 -0.772121 8 C px 220 0.710102 8 C pz
327 0.576534 12 H px 189 0.571243 7 C px
191 -0.563960 7 C pz 329 -0.541186 12 H pz
Vector 303 Occ=0.000000D+00 E= 4.052607D+00
MO Center= 8.5D-02, 8.0D-01, 1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.824011 7 C s 213 -3.997232 8 C s
155 -3.081277 6 C s 115 -3.012054 4 C dyz
242 2.836859 9 C s 142 -2.747846 5 C dxz
97 -2.725195 4 C s 112 -2.510117 4 C dxy
202 -2.443379 7 C dyz 114 2.425706 4 C dyy
Vector 304 Occ=0.000000D+00 E= 4.109264D+00
MO Center= -7.1D-01, -1.3D+00, -6.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.836546 16 H px 404 -0.785256 16 H pz
405 -0.765366 16 H px 407 0.718759 16 H pz
257 -0.688040 9 C dxy 260 0.682213 9 C dyz
251 0.591781 9 C dxy 254 -0.594580 9 C dyz
218 -0.358232 8 C px 220 0.330983 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.123254D+00
MO Center= -5.7D-01, 2.5D+00, -8.5D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.854111 15 H px 394 -0.791916 15 H pz
395 -0.733519 15 H px 397 0.681160 15 H pz
135 -0.518635 5 C dxy 141 0.474681 5 C dxy
144 -0.473540 5 C dyz 127 0.450358 5 C px
138 0.439350 5 C dyz 129 -0.336062 5 C pz
Vector 306 Occ=0.000000D+00 E= 4.126352D+00
MO Center= -1.5D-01, 4.7D-01, -2.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.383303 5 C s 97 -7.574118 4 C s
155 -7.027131 6 C s 213 -6.886454 8 C s
184 6.242215 7 C s 257 4.295997 9 C dxy
242 4.139529 9 C s 201 -4.043334 7 C dyy
260 3.982301 9 C dyz 114 3.706236 4 C dyy
Vector 307 Occ=0.000000D+00 E= 4.189193D+00
MO Center= 4.5D-01, 3.8D-01, 4.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.024441 9 C s 213 -7.211299 8 C s
216 3.328349 8 C pz 214 3.097470 8 C px
339 -2.794330 13 O s 260 -2.724296 9 C dyz
257 -2.606638 9 C dxy 200 2.484934 7 C dxz
399 2.489145 16 H s 97 -2.465081 4 C s
Vector 308 Occ=0.000000D+00 E= 4.214707D+00
MO Center= 2.5D-02, 5.3D-02, 2.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.499560 7 C s 213 -4.812012 8 C s
231 3.325384 8 C dyz 126 -2.986296 5 C s
228 2.827512 8 C dxy 214 -2.537685 8 C px
216 -2.501868 8 C pz 186 -2.387116 7 C py
273 2.234684 10 N py 113 2.058305 4 C dxz
Vector 309 Occ=0.000000D+00 E= 4.227877D+00
MO Center= 8.8D-02, 1.0D+00, -4.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.571890 9 C s 389 -5.060698 15 H s
97 -4.908402 4 C s 144 -3.882873 5 C dyz
99 3.520316 4 C py 143 3.444631 5 C dyy
141 -3.135066 5 C dxy 122 2.775197 5 C s
113 -2.698732 4 C dxz 184 -2.441208 7 C s
Vector 310 Occ=0.000000D+00 E= 4.302872D+00
MO Center= 3.8D-01, 4.1D-01, 3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.400352 9 C s 399 5.382480 16 H s
155 -5.330228 6 C s 238 -4.991187 9 C s
259 -4.746952 9 C dyy 151 3.375792 6 C s
122 -3.164946 5 C s 113 2.913830 4 C dxz
97 -2.871640 4 C s 201 -2.715159 7 C dyy
Vector 311 Occ=0.000000D+00 E= 4.332775D+00
MO Center= 2.4D-01, 9.1D-02, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.694005 8 C s 155 -3.307121 6 C s
271 -3.269063 10 N s 242 -2.044572 9 C s
245 -1.991694 9 C pz 275 -1.892483 10 N s
99 1.869599 4 C py 184 -1.857327 7 C s
243 -1.766480 9 C px 372 1.641745 14 O s
Vector 312 Occ=0.000000D+00 E= 4.356760D+00
MO Center= -4.6D-01, 9.5D-01, -5.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.343083 4 C s 242 -5.836818 9 C s
184 3.594117 7 C s 155 -3.255531 6 C s
126 -2.287252 5 C s 201 -2.039179 7 C dyy
151 1.771607 6 C s 93 -1.620206 4 C s
39 -1.545787 2 N s 116 -1.514461 4 C dzz
Vector 313 Occ=0.000000D+00 E= 4.389350D+00
MO Center= 7.7D-01, -1.2D-01, 8.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.868483 16 H s 238 3.701536 9 C s
259 3.583762 9 C dyy 322 3.068807 12 H s
180 2.883617 7 C s 201 2.590004 7 C dyy
275 2.510462 10 N s 229 -2.348380 8 C dxz
151 -2.260963 6 C s 304 -2.264704 11 O s
Vector 314 Occ=0.000000D+00 E= 4.403419D+00
MO Center= 6.7D-01, 7.2D-03, 7.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.263403 9 C s 186 -3.404822 7 C py
99 3.316321 4 C py 97 -3.153898 4 C s
155 2.915713 6 C s 322 -2.661832 12 H s
213 -2.604813 8 C s 368 2.201041 14 O s
244 2.018136 9 C py 126 -1.983537 5 C s
Vector 315 Occ=0.000000D+00 E= 4.440145D+00
MO Center= 1.0D+00, 3.5D-01, 1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.352291 5 C s 155 -4.033211 6 C s
97 -3.791177 4 C s 184 2.822028 7 C s
114 1.961285 4 C dyy 202 1.808755 7 C dyz
151 1.798468 6 C s 244 1.804272 9 C py
199 1.643840 7 C dxy 230 -1.563306 8 C dyy
Vector 316 Occ=0.000000D+00 E= 4.505634D+00
MO Center= 3.0D-01, 4.2D-01, 2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.759353 4 C s 114 -3.266598 4 C dyy
213 -3.089349 8 C s 159 -2.886172 6 C s
130 2.727289 5 C s 368 2.729406 14 O s
126 -2.466715 5 C s 101 2.223569 4 C s
113 2.195418 4 C dxz 187 -1.984473 7 C pz
Vector 317 Occ=0.000000D+00 E= 4.561306D+00
MO Center= 9.1D-02, -2.1D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.971447 5 C s 159 -2.830664 6 C s
114 2.269314 4 C dyy 155 2.280236 6 C s
101 2.253810 4 C s 142 -2.255744 5 C dxz
186 -2.167055 7 C py 190 -2.126316 7 C py
133 2.093026 5 C pz 131 1.987653 5 C px
Vector 318 Occ=0.000000D+00 E= 4.596565D+00
MO Center= -8.2D-01, 5.7D-01, -9.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.564958 4 C py 215 -4.859580 8 C py
242 4.867449 9 C s 244 4.566417 9 C py
186 -3.797721 7 C py 97 -3.584995 4 C s
213 -3.585215 8 C s 245 -2.815725 9 C pz
127 2.599373 5 C px 271 -2.607387 10 N s
Vector 319 Occ=0.000000D+00 E= 4.632632D+00
MO Center= 1.2D-01, -1.2D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.508748 4 C py 213 5.152946 8 C s
231 -5.143472 8 C dyz 260 -5.066476 9 C dyz
257 -5.028622 9 C dxy 228 -4.798482 8 C dxy
114 -4.227649 4 C dyy 186 -4.206032 7 C py
245 -4.120082 9 C pz 126 -4.079022 5 C s
Vector 320 Occ=0.000000D+00 E= 4.764829D+00
MO Center= 2.6D-02, 4.9D-01, -1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.005108 7 C s 126 -3.118625 5 C s
97 -2.920941 4 C s 389 2.735613 15 H s
368 -2.571644 14 O s 93 2.149537 4 C s
200 2.136452 7 C dxz 242 -1.933172 9 C s
43 1.863115 2 N s 130 -1.801586 5 C s
Vector 321 Occ=0.000000D+00 E= 4.839594D+00
MO Center= -9.1D-03, 1.9D-01, -2.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.292268 16 H s 242 -3.881028 9 C s
155 3.685594 6 C s 259 -3.372960 9 C dyy
257 -2.993349 9 C dxy 260 -2.468619 9 C dyz
230 2.286880 8 C dyy 144 -2.258790 5 C dyz
209 2.122557 8 C s 389 -2.078968 15 H s
Vector 322 Occ=0.000000D+00 E= 4.856756D+00
MO Center= -5.9D-01, 3.3D-02, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.158779 9 C s 271 2.812815 10 N s
155 2.533475 6 C s 122 2.457024 5 C s
113 -2.404780 4 C dxz 389 -2.413109 15 H s
259 2.366738 9 C dyy 39 2.347494 2 N s
114 -2.315598 4 C dyy 151 -2.306473 6 C s
Vector 323 Occ=0.000000D+00 E= 4.937417D+00
MO Center= -7.9D-01, -2.0D-01, -8.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.076027 2 N dxy 54 -1.024773 2 N dxy
51 -0.961065 2 N dyz 57 0.921985 2 N dyz
279 0.586302 10 N dxx 284 -0.582152 10 N dzz
112 0.567351 4 C dxy 115 -0.544522 4 C dyz
285 -0.536923 10 N dxx 290 0.527524 10 N dzz
Vector 324 Occ=0.000000D+00 E= 4.948977D+00
MO Center= -5.7D-02, -8.2D-01, 1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.838041 2 N dxy 54 -0.825637 2 N dxy
51 -0.810667 2 N dyz 57 0.790492 2 N dyz
279 -0.682879 10 N dxx 285 0.667274 10 N dxx
112 0.628215 4 C dxy 284 0.629590 10 N dzz
283 0.623189 10 N dyz 290 -0.618844 10 N dzz
Vector 325 Occ=0.000000D+00 E= 4.950414D+00
MO Center= -7.0D-02, -3.3D-01, -4.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.497592 10 N s 39 -3.644972 2 N s
273 2.378757 10 N py 213 -2.361889 8 C s
230 -1.969882 8 C dyy 216 -1.682535 8 C pz
300 -1.567782 11 O s 214 -1.539260 8 C px
126 1.531587 5 C s 186 -1.458923 7 C py
Vector 326 Occ=0.000000D+00 E= 4.966940D+00
MO Center= 3.7D-02, -9.5D-01, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.165782 10 N dxy 283 -1.071796 10 N dyz
286 -1.060987 10 N dxy 289 0.976126 10 N dyz
47 0.525278 2 N dxx 52 -0.491872 2 N dzz
53 -0.458350 2 N dxx 51 -0.431066 2 N dyz
58 0.429102 2 N dzz 228 -0.429354 8 C dxy
Vector 327 Occ=0.000000D+00 E= 4.975618D+00
MO Center= -8.3D-01, -2.1D-01, -8.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.801025 2 N dxx 52 -0.800721 2 N dzz
53 -0.705826 2 N dxx 58 0.703608 2 N dzz
280 -0.654251 10 N dxy 286 0.580613 10 N dxy
283 0.542836 10 N dyz 289 -0.478900 10 N dyz
284 -0.440179 10 N dzz 228 0.412488 8 C dxy
Vector 328 Occ=0.000000D+00 E= 5.104998D+00
MO Center= 9.8D-01, -1.8D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.853061 11 O px 299 -0.800119 11 O pz
293 -0.695934 11 O px 295 0.653206 11 O pz
336 -0.593234 13 O px 301 -0.554937 11 O px
338 0.556392 13 O pz 303 0.522003 11 O pz
332 0.489073 13 O px 334 -0.458520 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.126726D+00
MO Center= -7.9D-01, -4.5D-01, -8.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.667761 3 O px 67 -0.627531 3 O pz
297 -0.602739 11 O px 299 0.565741 11 O pz
61 -0.547491 3 O px 7 -0.539444 1 O px
63 0.514518 3 O pz 9 0.507184 1 O pz
293 0.484886 11 O px 295 -0.455275 11 O pz
Vector 330 Occ=0.000000D+00 E= 5.129815D+00
MO Center= -1.4D-01, -1.4D+00, -1.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.861923 13 O px 338 -0.810649 13 O pz
332 -0.696911 13 O px 334 0.655483 13 O pz
340 -0.617757 13 O px 342 0.581070 13 O pz
276 -0.569831 10 N px 7 -0.542478 1 O px
278 0.533845 10 N pz 9 0.509932 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.140369D+00
MO Center= -2.0D+00, 4.8D-01, -2.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.788479 3 O px 7 0.753092 1 O px
67 -0.742097 3 O pz 44 -0.712804 2 N px
9 -0.708757 1 O pz 46 0.665258 2 N pz
61 -0.635938 3 O px 3 -0.607305 1 O px
63 0.598526 3 O pz 69 -0.583051 3 O px
Vector 332 Occ=0.000000D+00 E= 5.146700D+00
MO Center= -3.3D-01, 1.3D+00, -4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 2.649355 9 C dxy 184 2.585758 7 C s
260 2.535731 9 C dyz 231 2.231925 8 C dyz
126 2.213144 5 C s 242 2.205636 9 C s
201 -2.124704 7 C dyy 228 2.121923 8 C dxy
271 -2.057492 10 N s 113 -2.027410 4 C dxz
Vector 333 Occ=0.000000D+00 E= 5.155017D+00
MO Center= -7.3D-01, -5.1D-01, -7.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.106201 9 C s 159 2.945063 6 C s
133 -2.807318 5 C pz 131 -2.637274 5 C px
188 2.501912 7 C s 130 -2.374226 5 C s
101 -2.321386 4 C s 155 2.264789 6 C s
213 1.881973 8 C s 72 -1.847787 3 O s
Vector 334 Occ=0.000000D+00 E= 5.177732D+00
MO Center= 1.9D+00, 6.7D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.131696 14 O px 367 -1.066672 14 O pz
189 -0.968083 7 C px 191 0.913109 7 C pz
361 -0.901475 14 O px 363 0.849883 14 O pz
369 -0.844318 14 O px 218 0.806205 8 C px
371 0.796027 14 O pz 220 -0.762046 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.221324D+00
MO Center= -2.5D-01, -1.2D+00, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.924401 7 C s 343 -1.857077 13 O s
242 1.735758 9 C s 399 1.716854 16 H s
240 1.444536 9 C py 126 1.390275 5 C s
275 1.375731 10 N s 155 -1.276734 6 C s
277 -1.256900 10 N py 271 -1.168351 10 N s
Vector 336 Occ=0.000000D+00 E= 5.225438D+00
MO Center= -1.1D+00, -2.0D-01, -1.1D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.968928 6 C s 130 -4.272498 5 C s
101 -4.206118 4 C s 45 -4.101673 2 N py
72 -3.965405 3 O s 188 3.529572 7 C s
131 -3.366826 5 C px 133 -3.289343 5 C pz
343 3.219763 13 O s 132 -3.084008 5 C py
Vector 337 Occ=0.000000D+00 E= 5.240183D+00
MO Center= 9.6D-01, -1.4D+00, 1.2D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.315170 11 O s 275 -3.701386 10 N s
130 3.090009 5 C s 278 -2.615782 10 N pz
276 -2.449785 10 N px 101 2.180901 4 C s
190 -2.128493 7 C py 162 2.062374 6 C pz
43 -1.959664 2 N s 249 -1.945709 9 C pz
Vector 338 Occ=0.000000D+00 E= 5.244830D+00
MO Center= -1.3D+00, 2.7D-01, -1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.456646 2 N s 275 -3.367374 10 N s
14 -2.815843 1 O s 188 -2.317096 7 C s
130 2.259633 5 C s 219 -1.789531 8 C py
101 1.752464 4 C s 113 1.617345 4 C dxz
159 -1.582612 6 C s 133 1.545749 5 C pz
Vector 339 Occ=0.000000D+00 E= 5.337396D+00
MO Center= 3.2D-02, 8.3D-01, -4.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.633567 2 N s 95 -2.194805 4 C py
182 2.176040 7 C py 115 -1.781764 4 C dyz
154 -1.782998 6 C pz 112 -1.719852 4 C dxy
123 -1.683545 5 C px 125 -1.687270 5 C pz
202 -1.691712 7 C dyz 126 -1.677885 5 C s
Vector 340 Occ=0.000000D+00 E= 5.383139D+00
MO Center= -5.6D-01, -5.3D-02, -6.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.333466 2 N s 242 -5.944446 9 C s
271 5.445918 10 N s 126 -5.096690 5 C s
155 4.249664 6 C s 184 -4.213289 7 C s
114 -4.024850 4 C dyy 97 3.733560 4 C s
93 -3.190048 4 C s 238 2.997426 9 C s
Vector 341 Occ=0.000000D+00 E= 5.511037D+00
MO Center= -6.9D-02, -6.8D-01, -7.6D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.332509 10 N s 39 -7.289797 2 N s
215 5.168271 8 C py 184 -3.280100 7 C s
98 -2.485685 4 C px 100 -2.474143 4 C pz
209 -2.443662 8 C s 273 2.446581 10 N py
267 -2.427981 10 N s 126 2.323390 5 C s
Vector 342 Occ=0.000000D+00 E= 5.604725D+00
MO Center= 2.9D-01, -1.1D+00, 4.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 2.479289 10 N dyz 286 2.309897 10 N dxy
215 -1.997126 8 C py 273 -1.874934 10 N py
231 -1.722682 8 C dyz 229 -1.600447 8 C dxz
228 -1.458796 8 C dxy 242 1.328680 9 C s
114 -1.271171 4 C dyy 230 1.209562 8 C dyy
Vector 343 Occ=0.000000D+00 E= 5.645968D+00
MO Center= -5.4D-01, 4.1D-03, -5.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.742207 4 C dyz 112 2.345049 4 C dxy
230 -1.999970 8 C dyy 126 1.978115 5 C s
54 1.934062 2 N dxy 57 1.820349 2 N dyz
229 1.822783 8 C dxz 184 -1.678324 7 C s
286 -1.475562 10 N dxy 97 -1.378883 4 C s
Vector 344 Occ=0.000000D+00 E= 5.676325D+00
MO Center= -7.7D-01, -5.3D-01, -7.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.044100 8 C py 273 1.747663 10 N py
57 -1.588058 2 N dyz 100 -1.543225 4 C pz
112 -1.544301 4 C dxy 231 1.530125 8 C dyz
228 1.507218 8 C dxy 287 -1.507049 10 N dxz
98 -1.453813 4 C px 42 -1.435358 2 N pz
Vector 345 Occ=0.000000D+00 E= 5.777654D+00
MO Center= -3.7D-01, -3.1D-01, -3.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.813864 9 C s 115 3.764205 4 C dyz
112 3.633204 4 C dxy 238 2.899193 9 C s
57 2.807979 2 N dyz 259 2.800840 9 C dyy
228 2.684330 8 C dxy 54 2.647244 2 N dxy
257 2.658586 9 C dxy 231 2.625939 8 C dyz
Vector 346 Occ=0.000000D+00 E= 5.958379D+00
MO Center= 1.7D+00, 2.9D-01, 1.7D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.665004 6 C s 186 -2.329525 7 C py
229 2.203827 8 C dxz 130 -1.863881 5 C s
216 -1.852155 8 C pz 322 1.854358 12 H s
228 -1.791039 8 C dxy 214 -1.778349 8 C px
231 -1.716280 8 C dyz 126 -1.518357 5 C s
Vector 347 Occ=0.000000D+00 E= 6.235515D+00
MO Center= 1.7D+00, 1.3D-01, 1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.814357 8 C s 184 -1.818457 7 C s
271 1.819653 10 N s 200 -1.767427 7 C dxz
215 1.660204 8 C py 155 1.637433 6 C s
201 1.480495 7 C dyy 231 -1.258684 8 C dyz
367 -1.167667 14 O pz 130 1.101965 5 C s
Vector 348 Occ=0.000000D+00 E= 6.385402D+00
MO Center= 1.3D+00, -1.4D+00, 1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 2.948745 8 C dyz 228 2.773599 8 C dxy
201 -2.694292 7 C dyy 155 -2.526751 6 C s
184 2.053400 7 C s 229 1.933829 8 C dxz
242 1.847514 9 C s 97 -1.780145 4 C s
126 1.728623 5 C s 180 -1.634996 7 C s
Vector 349 Occ=0.000000D+00 E= 6.410227D+00
MO Center= -1.9D+00, 5.8D-01, -2.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 2.993922 4 C dyy 56 -2.284063 2 N dyy
213 -1.959966 8 C s 238 -1.690660 9 C s
122 -1.660423 5 C s 126 1.661676 5 C s
39 1.574090 2 N s 184 1.561368 7 C s
155 -1.535707 6 C s 35 -1.482754 2 N s
Vector 350 Occ=0.000000D+00 E= 6.500999D+00
MO Center= 4.0D-01, -1.7D+00, 5.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.597954 7 C s 337 1.457323 13 O py
269 1.386486 10 N py 343 1.378434 13 O s
214 -1.232885 8 C px 268 1.209008 10 N px
216 -1.202294 8 C pz 270 1.153907 10 N pz
215 -1.131345 8 C py 304 -1.132820 11 O s
Vector 351 Occ=0.000000D+00 E= 6.527167D+00
MO Center= -1.6D+00, 1.4D-01, -1.7D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.277367 2 N py 99 -1.925253 4 C py
242 -1.740952 9 C s 41 1.679103 2 N py
57 -1.505177 2 N dyz 54 -1.422216 2 N dxy
14 -1.352356 1 O s 66 1.282919 3 O py
8 1.275410 1 O py 72 1.262065 3 O s
Vector 352 Occ=0.000000D+00 E= 6.841802D+00
MO Center= 6.6D-01, -2.6D+00, 9.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.826827 13 O dzz 347 0.775784 13 O dxx
348 -0.637205 13 O dxy 351 0.455114 13 O dyz
312 -0.424249 11 O dyz 309 0.415195 11 O dxy
358 0.406454 13 O dzz 353 -0.381367 13 O dxx
354 0.316554 13 O dxy 357 -0.226756 13 O dyz
Vector 353 Occ=0.000000D+00 E= 6.848639D+00
MO Center= -2.2D+00, 8.2D-01, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.694408 1 O dyz 77 -0.646242 3 O dxy
19 -0.626021 1 O dxy 18 -0.621053 1 O dxx
23 0.559818 1 O dzz 80 0.527877 3 O dyz
81 -0.470043 3 O dzz 76 0.415402 3 O dxx
28 -0.325378 1 O dyz 24 0.307778 1 O dxx
Vector 354 Occ=0.000000D+00 E= 6.859758D+00
MO Center= -1.2D+00, -5.9D-02, -1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -0.623647 3 O dzz 76 0.593458 3 O dxx
309 0.586945 11 O dxy 312 -0.547280 11 O dyz
18 0.517171 1 O dxx 23 -0.496820 1 O dzz
77 -0.390608 3 O dxy 87 0.308000 3 O dzz
377 0.304090 14 O dxy 315 -0.299954 11 O dxy
Vector 355 Occ=0.000000D+00 E= 6.863986D+00
MO Center= 6.9D-01, -9.7D-01, 8.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.022595 11 O dxy 312 -0.953167 11 O dyz
315 -0.524247 11 O dxy 377 0.499982 14 O dxy
318 0.491608 11 O dyz 380 -0.470749 14 O dyz
348 0.367599 13 O dxy 81 0.357142 3 O dzz
76 -0.336941 3 O dxx 351 -0.310638 13 O dyz
Vector 356 Occ=0.000000D+00 E= 6.949486D+00
MO Center= -2.2D+00, 4.8D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.620985 2 N s 97 -1.400225 4 C s
213 -1.318596 8 C s 78 -1.260891 3 O dxz
20 -1.113874 1 O dxz 39 0.859799 2 N s
216 0.799886 8 C pz 100 0.791223 4 C pz
155 -0.736206 6 C s 159 -0.721329 6 C s
Vector 357 Occ=0.000000D+00 E= 6.951283D+00
MO Center= 2.8D-02, -2.1D+00, 2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.915869 4 C s 275 -1.511666 10 N s
349 1.493168 13 O dxz 242 -1.350540 9 C s
126 -1.035529 5 C s 215 -0.914331 8 C py
300 -0.870745 11 O s 155 0.838682 6 C s
355 -0.801594 13 O dxz 274 0.746760 10 N pz
Vector 358 Occ=0.000000D+00 E= 6.988316D+00
MO Center= -1.7D+00, 1.3D-01, -1.8D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.276823 9 C s 213 -3.188035 8 C s
99 2.656179 4 C py 97 -2.391467 4 C s
41 -1.926001 2 N py 244 1.825346 9 C py
216 1.700279 8 C pz 214 1.601222 8 C px
100 -1.213566 4 C pz 10 1.130634 1 O s
Vector 359 Occ=0.000000D+00 E= 7.018575D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.858046 13 O dxy 351 -0.833155 13 O dyz
308 0.753474 11 O dxx 313 -0.755669 11 O dzz
354 -0.592812 13 O dxy 357 0.576258 13 O dyz
319 0.522377 11 O dzz 314 -0.519540 11 O dxx
285 -0.333607 10 N dxx 290 0.312419 10 N dzz
Vector 360 Occ=0.000000D+00 E= 7.040062D+00
MO Center= -2.2D+00, 6.7D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.844336 1 O dxy 80 -0.743668 3 O dyz
22 -0.711140 1 O dyz 77 0.704393 3 O dxy
25 -0.602629 1 O dxy 54 -0.566251 2 N dxy
57 0.529643 2 N dyz 86 0.530919 3 O dyz
28 0.509002 1 O dyz 83 -0.504323 3 O dxy
Vector 361 Occ=0.000000D+00 E= 7.055310D+00
MO Center= 1.1D+00, -2.0D+00, 1.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 -0.786294 13 O dyz 348 0.749975 13 O dxy
313 0.620023 11 O dzz 308 -0.616461 11 O dxx
357 0.521217 13 O dyz 354 -0.497170 13 O dxy
347 0.482359 13 O dxx 377 -0.473115 14 O dxy
380 0.443225 14 O dyz 314 0.420251 11 O dxx
Vector 362 Occ=0.000000D+00 E= 7.075430D+00
MO Center= 1.9D+00, 7.0D-01, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.977146 14 O dxx 381 -0.956752 14 O dzz
382 -0.642747 14 O dxx 387 0.629370 14 O dzz
203 0.358517 7 C dzz 198 -0.354786 7 C dxx
380 -0.297912 14 O dyz 369 0.281019 14 O px
371 -0.264011 14 O pz 77 0.198338 3 O dxy
Vector 363 Occ=0.000000D+00 E= 7.077521D+00
MO Center= -2.0D+00, 5.7D-01, -2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.947433 1 O dxy 77 -0.951035 3 O dxy
80 0.938531 3 O dyz 22 -0.851528 1 O dyz
25 -0.649044 1 O dxy 83 0.651632 3 O dxy
86 -0.642936 3 O dyz 28 0.583658 1 O dyz
40 -0.386494 2 N px 42 0.362397 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.101457D+00
MO Center= 1.8D+00, -2.2D-01, 1.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.167026 14 O dxy 380 -1.067099 14 O dyz
383 -0.771292 14 O dxy 386 0.706000 14 O dyz
309 -0.653887 11 O dxy 312 0.624560 11 O dyz
315 0.423901 11 O dxy 351 -0.420801 13 O dyz
348 0.411957 13 O dxy 318 -0.401940 11 O dyz
Vector 365 Occ=0.000000D+00 E= 7.171936D+00
MO Center= 1.2D-01, -1.0D+00, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.778654 9 C s 97 -1.583282 4 C s
155 -1.487349 6 C s 300 -0.907515 11 O s
244 0.761017 9 C py 41 -0.737883 2 N py
99 0.729709 4 C py 126 0.732396 5 C s
275 -0.679098 10 N s 312 -0.648424 11 O dyz
Vector 366 Occ=0.000000D+00 E= 7.187836D+00
MO Center= -1.0D+00, -2.7D-01, -1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.977295 9 C s 97 -1.733273 4 C s
126 1.576449 5 C s 155 -1.366931 6 C s
213 -1.220339 8 C s 184 1.030917 7 C s
41 0.993600 2 N py 244 0.941086 9 C py
216 0.855003 8 C pz 231 0.785171 8 C dyz
Vector 367 Occ=0.000000D+00 E= 7.233369D+00
MO Center= 1.4D+00, -1.6D+00, 1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.194143 10 N s 215 1.683577 8 C py
184 -1.330495 7 C s 300 -1.196951 11 O s
242 1.113725 9 C s 186 1.107450 7 C py
230 -1.027414 8 C dyy 310 0.997980 11 O dxz
214 0.983565 8 C px 274 -0.967807 10 N pz
Vector 368 Occ=0.000000D+00 E= 7.311621D+00
MO Center= -1.0D+00, -3.9D-02, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.264955 2 N s 126 -2.306530 5 C s
242 -2.272796 9 C s 100 2.114526 4 C pz
98 2.007580 4 C px 43 1.837570 2 N s
155 1.747851 6 C s 42 1.698816 2 N pz
40 1.591733 2 N px 275 1.183378 10 N s
Vector 369 Occ=0.000000D+00 E= 7.351268D+00
MO Center= 3.5D-01, -1.0D+00, 4.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.843834 10 N s 39 -3.446232 2 N s
215 3.377774 8 C py 275 2.421889 10 N s
213 -1.873376 8 C s 273 1.832520 10 N py
184 -1.752476 7 C s 97 1.647986 4 C s
98 -1.610787 4 C px 100 -1.579822 4 C pz
Vector 370 Occ=0.000000D+00 E= 7.466735D+00
MO Center= 1.2D+00, -6.6D-01, 1.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.593211 14 O s 271 -3.749064 10 N s
155 -2.992586 6 C s 300 2.023756 11 O s
339 1.948801 13 O s 186 1.811242 7 C py
321 -1.764504 12 H s 187 -1.743108 7 C pz
370 -1.667170 14 O py 216 1.602443 8 C pz
Vector 371 Occ=0.000000D+00 E= 7.497229D+00
MO Center= 1.1D+00, -6.6D-01, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.540042 14 O s 300 -2.596580 11 O s
215 -2.212363 8 C py 187 -2.181531 7 C pz
275 -2.034949 10 N s 185 -2.014006 7 C px
273 -1.951115 10 N py 180 -1.908242 7 C s
155 -1.779004 6 C s 184 1.731890 7 C s
Vector 372 Occ=0.000000D+00 E= 7.509171D+00
MO Center= -1.3D+00, 5.9D-01, -1.5D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.820643 14 O s 242 3.057330 9 C s
10 -2.746618 1 O s 68 -2.692349 3 O s
43 -2.505798 2 N s 155 -2.074265 6 C s
271 -1.549940 10 N s 159 1.513472 6 C s
35 1.492355 2 N s 12 1.460611 1 O py
Vector 373 Occ=0.000000D+00 E= 7.544890D+00
MO Center= -3.3D-02, -9.7D-01, 5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.701122 11 O s 339 -3.423124 13 O s
68 3.283591 3 O s 41 3.054603 2 N py
10 -2.785701 1 O s 99 -2.797131 4 C py
214 2.631995 8 C px 216 2.608620 8 C pz
272 -2.441065 10 N px 274 -2.408065 10 N pz
Vector 374 Occ=0.000000D+00 E= 7.569747D+00
MO Center= -7.5D-01, -3.6D-01, -7.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.705549 9 C s 41 -4.258608 2 N py
10 4.184944 1 O s 68 -3.787586 3 O s
99 3.633130 4 C py 300 3.443729 11 O s
339 -3.377583 13 O s 216 2.693169 8 C pz
214 2.580340 8 C px 273 -2.468296 10 N py
Vector 375 Occ=0.000000D+00 E= 7.641111D+00
MO Center= 1.7D+00, -4.7D-01, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.686725 13 O s 242 -2.724185 9 C s
275 2.661805 10 N s 273 2.500267 10 N py
216 -2.432359 8 C pz 214 -2.325385 8 C px
300 -2.292316 11 O s 186 -2.097140 7 C py
213 -1.819237 8 C s 184 1.632273 7 C s
Vector 376 Occ=0.000000D+00 E= 7.688573D+00
MO Center= 2.0D+00, 5.1D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.422803 8 C py 372 -2.325125 14 O s
321 -2.114327 12 H s 186 1.970739 7 C py
328 -1.920559 12 H py 213 1.831565 8 C s
185 1.592607 7 C px 187 1.502890 7 C pz
370 -1.400893 14 O py 275 1.367526 10 N s
Vector 377 Occ=0.000000D+00 E= 8.743302D+00
MO Center= 2.3D-02, 5.8D-01, -3.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.737948 9 C s 97 3.700464 4 C s
122 3.201044 5 C s 213 3.186619 8 C s
43 -2.925740 2 N s 93 2.710311 4 C s
151 2.628601 6 C s 180 2.489265 7 C s
209 2.412445 8 C s 242 2.228190 9 C s
Vector 378 Occ=0.000000D+00 E= 8.823361D+00
MO Center= 2.0D-01, 8.1D-01, 1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.486923 6 C s 238 -4.040101 9 C s
184 3.380218 7 C s 126 3.086430 5 C s
97 -3.028067 4 C s 213 -2.949876 8 C s
180 2.094436 7 C s 122 2.037627 5 C s
163 -1.698839 6 C dxx 168 -1.699127 6 C dzz
Vector 379 Occ=0.000000D+00 E= 8.866073D+00
MO Center= 3.0D-01, 5.2D-01, 2.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.327725 8 C s 209 3.779978 8 C s
180 3.457045 7 C s 97 -3.262626 4 C s
122 -3.143214 5 C s 184 3.001672 7 C s
275 -2.872176 10 N s 93 -2.717075 4 C s
43 2.365899 2 N s 126 -1.895205 5 C s
Vector 380 Occ=0.000000D+00 E= 9.042043D+00
MO Center= 5.9D-02, 6.9D-01, -3.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.548936 4 C s 184 5.249452 7 C s
155 -3.956115 6 C s 242 -3.475221 9 C s
93 3.420326 4 C s 180 2.862131 7 C s
151 -2.706136 6 C s 238 -2.341999 9 C s
43 -2.281153 2 N s 213 -2.213230 8 C s
Vector 381 Occ=0.000000D+00 E= 9.053184D+00
MO Center= 2.0D-01, 5.3D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.215325 8 C s 242 -4.651476 9 C s
126 4.573262 5 C s 184 -3.568895 7 C s
122 3.359787 5 C s 159 3.199801 6 C s
209 3.026598 8 C s 130 -2.506534 5 C s
188 2.477735 7 C s 155 -2.465253 6 C s
Vector 382 Occ=0.000000D+00 E= 9.184819D+00
MO Center= 1.4D-01, 1.0D+00, 5.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.830137 6 C s 126 -7.039596 5 C s
97 6.880898 4 C s 242 -6.573122 9 C s
184 -6.363589 7 C s 213 6.002855 8 C s
151 3.174164 6 C s 122 -2.488039 5 C s
238 -2.325527 9 C s 130 2.118982 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282457D+01
MO Center= -8.2D-01, -2.1D-01, -8.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.986821 2 N s 35 5.448568 2 N s
271 -4.539520 10 N s 267 -4.007525 10 N s
47 -2.606892 2 N dxx 52 -2.606597 2 N dzz
50 -2.579963 2 N dyy 56 -2.155226 2 N dyy
53 -2.141429 2 N dxx 58 -2.139716 2 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284391D+01
MO Center= -1.2D-02, -9.1D-01, 7.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.263849 10 N s 267 5.355930 10 N s
39 4.348655 2 N s 35 4.031394 2 N s
279 -2.600620 10 N dxx 282 -2.597573 10 N dyy
284 -2.600488 10 N dzz 285 -2.221935 10 N dxx
290 -2.220159 10 N dzz 288 -2.196838 10 N dyy
Vector 385 Occ=0.000000D+00 E= 1.790181D+01
MO Center= 1.5D+00, -1.4D+00, 1.7D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.098056 10 N s 296 5.006073 11 O s
300 4.673989 11 O s 304 -4.199094 11 O s
335 4.045081 13 O s 364 -3.928833 14 O s
339 3.794043 13 O s 368 -3.579472 14 O s
159 -3.445347 6 C s 343 -2.903762 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794429D+01
MO Center= -1.8D+00, 5.7D-01, -2.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.503502 2 N s 64 5.161796 3 O s
68 5.090497 3 O s 6 5.004924 1 O s
159 4.848909 6 C s 10 4.786074 1 O s
14 -4.537548 1 O s 72 -4.540662 3 O s
130 -4.334012 5 C s 101 -3.814320 4 C s
Vector 387 Occ=0.000000D+00 E= 1.796241D+01
MO Center= 1.2D+00, -3.1D-01, 1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.791972 14 O s 368 5.662439 14 O s
275 4.959498 10 N s 339 3.924450 13 O s
335 3.887031 13 O s 343 -3.729088 13 O s
376 -2.569596 14 O dxx 381 -2.568828 14 O dzz
379 -2.554280 14 O dyy 43 2.401594 2 N s
Vector 388 Occ=0.000000D+00 E= 1.812907D+01
MO Center= -2.1D+00, 5.0D-01, -2.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.336810 1 O s 72 -7.120101 3 O s
10 -5.922884 1 O s 68 5.907693 3 O s
45 -5.742559 2 N py 6 -5.120327 1 O s
64 5.091156 3 O s 18 2.311090 1 O dxx
21 2.311978 1 O dyy 23 2.312029 1 O dzz
Vector 389 Occ=0.000000D+00 E= 1.815561D+01
MO Center= 1.2D+00, -1.9D+00, 1.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.130834 11 O s 343 -7.151507 13 O s
300 -6.554353 11 O s 339 5.755831 13 O s
296 -5.169306 11 O s 335 4.607285 13 O s
276 -3.982122 10 N px 278 -3.965042 10 N pz
277 -2.857127 10 N py 130 2.429440 5 C s
Vector 390 Occ=0.000000D+00 E= 3.500842D+01
MO Center= 2.6D-01, 1.2D+00, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.957421 6 C s 151 4.394830 6 C s
147 -3.082741 6 C s 213 3.012498 8 C s
97 2.899801 4 C s 122 2.844611 5 C s
242 2.810598 9 C s 238 2.746719 9 C s
43 -2.602325 2 N s 130 2.564804 5 C s
Vector 391 Occ=0.000000D+00 E= 3.591314D+01
MO Center= -3.8D-03, 1.1D+00, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.050615 5 C s 155 -5.275626 6 C s
213 4.398752 8 C s 122 4.303117 5 C s
159 4.052781 6 C s 118 -3.182658 5 C s
130 -3.151550 5 C s 242 -3.103076 9 C s
188 3.025710 7 C s 101 -2.776382 4 C s
Vector 392 Occ=0.000000D+00 E= 3.605333D+01
MO Center= 3.8D-01, 9.5D-01, 3.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.912733 4 C s 184 5.276698 7 C s
126 -5.028751 5 C s 180 3.931004 7 C s
176 -3.057525 7 C s 122 -2.848333 5 C s
213 2.568187 8 C s 118 2.451026 5 C s
209 2.243842 8 C s 198 -2.113623 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.624893D+01
MO Center= 3.5D-01, 3.4D-01, 3.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.482946 8 C s 184 6.383770 7 C s
97 -4.591794 4 C s 238 -4.425805 9 C s
151 3.222505 6 C s 180 3.130084 7 C s
176 -2.725682 7 C s 126 2.352954 5 C s
234 2.281565 9 C s 201 -2.240835 7 C dyy
Vector 394 Occ=0.000000D+00 E= 3.634786D+01
MO Center= -2.1D-01, 1.5D-01, -2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.915280 4 C s 213 -6.626350 8 C s
93 4.200392 4 C s 209 -3.711465 8 C s
43 -3.636246 2 N s 89 -3.480796 4 C s
205 3.047884 8 C s 111 -2.612909 4 C dxx
116 -2.622617 4 C dzz 230 2.616076 8 C dyy
Vector 395 Occ=0.000000D+00 E= 3.664645D+01
MO Center= 1.1D-01, 4.0D-01, 8.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.405257 7 C s 242 5.098758 9 C s
238 4.962352 9 C s 213 -4.752717 8 C s
155 -4.347134 6 C s 97 -3.701745 4 C s
126 3.624243 5 C s 151 -3.520169 6 C s
234 -3.025698 9 C s 180 2.436108 7 C s
Vector 396 Occ=0.000000D+00 E= 5.103869D+01
MO Center= -8.5D-01, -1.9D-01, -8.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.795654 2 N s 271 -4.819342 10 N s
35 4.408552 2 N s 31 -3.642246 2 N s
267 -3.188110 10 N s 263 2.638295 10 N s
53 -2.261835 2 N dxx 58 -2.260098 2 N dzz
30 2.144877 2 N s 47 -2.143097 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.126730D+01
MO Center= 1.7D-02, -9.4D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.049321 10 N s 39 4.994335 2 N s
267 4.364455 10 N s 263 -3.660105 10 N s
35 3.192831 2 N s 31 -2.648845 2 N s
285 -2.324371 10 N dxx 290 -2.325813 10 N dzz
288 -2.293652 10 N dyy 262 2.148816 10 N s
Vector 398 Occ=0.000000D+00 E= 6.764255D+01
MO Center= 1.4D+00, -1.4D+00, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.847512 10 N s 300 4.762595 11 O s
304 -4.560933 11 O s 159 -3.998384 6 C s
339 3.846318 13 O s 368 -3.559239 14 O s
296 3.446439 11 O s 343 -3.173778 13 O s
292 -2.882739 11 O s 335 2.802245 13 O s
Vector 399 Occ=0.000000D+00 E= 6.777593D+01
MO Center= -2.0D+00, 5.7D-01, -2.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.687334 2 N s 159 5.464652 6 C s
68 5.302798 3 O s 72 -5.154916 3 O s
130 -5.011672 5 C s 14 -4.921512 1 O s
10 4.878504 1 O s 101 -4.393807 4 C s
133 -4.327313 5 C pz 131 -4.205970 5 C px
Vector 400 Occ=0.000000D+00 E= 6.788382D+01
MO Center= 1.3D+00, -4.0D-01, 1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.849073 14 O s 275 5.512699 10 N s
343 -4.623438 13 O s 339 4.328386 13 O s
364 3.992756 14 O s 360 -3.398931 14 O s
335 2.868863 13 O s 331 -2.446627 13 O s
359 2.108500 14 O s 213 -2.068681 8 C s
Vector 401 Occ=0.000000D+00 E= 6.844997D+01
MO Center= -2.1D+00, 5.4D-01, -2.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.430626 1 O s 72 -8.083095 3 O s
45 -6.672060 2 N py 10 -6.234514 1 O s
68 6.123978 3 O s 6 -3.608261 1 O s
64 3.520306 3 O s 2 3.118313 1 O s
60 -3.047479 3 O s 24 1.987472 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.865707D+01
MO Center= 1.3D+00, -1.9D+00, 1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.424361 11 O s 343 -7.954487 13 O s
300 -7.070536 11 O s 339 5.853596 13 O s
276 -4.608556 10 N px 278 -4.594806 10 N pz
296 -3.654176 11 O s 277 -3.244157 10 N py
292 3.250780 11 O s 335 3.042210 13 O s
center of mass
--------------
x = -0.01233246 y = -0.05597428 z = -0.00755847
moments of inertia (a.u.)
------------------
3053.815416508870 426.275406752132 -1473.122335590690
426.275406752132 2969.995710207620 590.385455171521
-1473.122335590690 590.385455171521 2777.267716000325
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.186167 0.136017 0.136017 -0.458200
1 0 1 0 -1.323543 1.417108 1.417108 -4.157760
1 0 0 1 -0.073293 -0.000991 -0.000991 -0.071311
2 2 0 0 -69.384507 -376.552827 -376.552827 683.721146
2 1 1 0 -1.397584 106.799512 106.799512 -214.996609
2 1 0 1 -14.471546 -381.104427 -381.104427 747.737308
2 0 2 0 -79.966331 -406.552260 -406.552260 733.138189
2 0 1 1 0.838441 149.852811 149.852811 -298.867182
2 0 0 2 -71.143670 -447.497982 -447.497982 823.852294
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.069645 3.240764 -4.638650 -0.000628 -0.004535 -0.000233
2 N -3.394619 1.210874 -3.726823 0.002221 0.002888 0.002131
3 O -4.264728 -0.828903 -4.457462 -0.000545 0.003114 -0.000893
4 C -1.510291 1.225549 -1.724216 -0.003140 -0.000841 -0.003327
5 C -0.470103 3.551742 -0.837932 0.004719 0.003819 0.004638
6 C 1.324911 3.719751 1.055610 0.000547 -0.003035 0.000894
7 C 2.076426 1.375636 2.076543 -0.003462 -0.006811 -0.003100
8 C 1.055532 -0.978329 1.218237 0.004257 -0.005065 0.005137
9 C -0.768642 -1.045396 -0.716422 -0.004027 0.000096 -0.004254
10 N 1.825660 -3.324437 2.260612 0.003576 0.005193 0.003072
11 O 3.451420 -3.290426 3.987758 -0.003058 0.011043 -0.004206
12 H 4.094482 -0.412909 4.386959 -0.000074 -0.012684 0.001014
13 O 0.917294 -5.327259 1.485908 -0.002107 -0.000954 -0.002089
14 O 3.831986 1.403594 3.937070 0.004684 0.009660 0.004184
15 H -1.230326 5.200693 -1.800856 -0.003761 -0.001546 -0.003854
16 H -1.517262 -2.826476 -1.341860 0.000797 -0.000342 0.000887
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 78.14 |
----------------------------------------
| WALL | 0.04 | 78.29 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -716.12536108 -3.5D-03 0.01215 0.00295 0.03371 0.08562 6919.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23056 -0.00369
2 Stretch 2 3 1.23556 -0.00224
3 Stretch 2 4 1.45513 -0.00146
4 Stretch 4 5 1.42767 0.00015
5 Stretch 4 9 1.37208 0.00011
6 Stretch 5 6 1.38355 0.00067
7 Stretch 5 15 1.08761 0.00196
8 Stretch 6 7 1.41023 0.00019
9 Stretch 7 8 1.43172 0.00361
10 Stretch 7 14 1.35374 0.00636
11 Stretch 8 9 1.40755 0.00570
12 Stretch 8 10 1.41834 -0.00361
13 Stretch 9 16 1.07461 -0.00027
14 Stretch 10 11 1.25531 -0.00449
15 Stretch 10 13 1.23386 0.00233
16 Stretch 11 12 1.57451 -0.01215
17 Bend 1 2 3 122.12134 -0.00211
18 Bend 1 2 4 118.67422 0.00125
19 Bend 2 4 5 120.53422 -0.00081
20 Bend 2 4 9 118.32048 0.00093
21 Bend 3 2 4 119.20444 0.00086
22 Bend 4 5 6 123.91947 0.00079
23 Bend 4 5 15 113.28084 -0.00325
24 Bend 4 9 8 117.18001 0.00074
25 Bend 4 9 16 122.88957 0.00028
26 Bend 5 4 9 121.14525 -0.00012
27 Bend 5 6 7 114.49012 0.00302
28 Bend 6 5 15 122.79967 0.00246
29 Bend 6 7 8 122.50420 -0.00207
30 Bend 6 7 14 117.55042 -0.00547
31 Bend 7 8 9 120.76085 -0.00236
32 Bend 7 8 10 121.99045 0.00725
33 Bend 8 7 14 119.94538 0.00754
34 Bend 8 9 16 119.93042 -0.00102
35 Bend 8 10 11 117.87378 0.00615
36 Bend 8 10 13 120.71207 -0.00435
37 Bend 9 8 10 117.24866 -0.00488
38 Bend 10 11 12 105.05055 0.00597
39 Bend 11 10 13 121.41414 -0.00180
40 Torsion 1 2 4 5 0.03819 0.00000
41 Torsion 1 2 4 9 179.96427 -0.00000
42 Torsion 2 4 5 6 179.99240 -0.00001
43 Torsion 2 4 5 15 0.03114 -0.00000
44 Torsion 2 4 9 8 -179.98211 -0.00000
45 Torsion 2 4 9 16 0.02416 0.00000
46 Torsion 3 2 4 5 -179.96447 -0.00000
47 Torsion 3 2 4 9 -0.03839 -0.00001
48 Torsion 4 5 6 7 0.00654 0.00001
49 Torsion 4 9 8 7 -0.02428 0.00001
50 Torsion 4 9 8 10 -179.95137 0.00000
51 Torsion 5 4 9 8 -0.05650 -0.00001
52 Torsion 5 4 9 16 179.94977 -0.00000
53 Torsion 5 6 7 8 -0.08931 -0.00001
54 Torsion 5 6 7 14 179.92608 0.00002
55 Torsion 6 5 4 9 0.06844 -0.00000
56 Torsion 6 7 8 9 0.10241 -0.00001
57 Torsion 6 7 8 10 -179.97401 -0.00000
58 Torsion 7 6 5 15 179.96421 0.00000
59 Torsion 7 8 9 16 179.96964 0.00001
60 Torsion 7 8 10 11 0.08266 -0.00003
61 Torsion 7 8 10 13 -179.95656 -0.00006
62 Torsion 8 10 11 12 -0.16501 -0.00010
63 Torsion 9 4 5 15 -179.89283 0.00000
64 Torsion 9 8 7 14 -179.91334 -0.00004
65 Torsion 9 8 10 11 -179.99120 -0.00002
66 Torsion 9 8 10 13 -0.03042 -0.00005
67 Torsion 10 8 7 14 0.01025 -0.00004
68 Torsion 10 8 9 16 0.04255 -0.00000
69 Torsion 12 11 10 13 179.87450 -0.00007
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.18927E-07
Largest S eigenvalue : 8.63910E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.19D-07 1.20D-06 1.91D-06 5.48D-06 8.64D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 6924.1
Time prior to 1st pass: 6924.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1247574776 -1.48D+03 5.54D-04 1.34D-02 6957.9
d= 0,ls=0.0,diis 2 -716.1263077099 -1.55D-03 1.76D-04 2.30D-03 6991.4
d= 0,ls=0.0,diis 3 -716.1259170445 3.91D-04 1.12D-04 6.31D-03 7025.4
d= 0,ls=0.0,diis 4 -716.1265190728 -6.02D-04 2.63D-05 2.23D-04 7059.0
d= 0,ls=0.0,diis 5 -716.1265360163 -1.69D-05 1.14D-05 4.80D-05 7092.5
d= 0,ls=0.0,diis 6 -716.1265405147 -4.50D-06 3.48D-06 2.74D-06 7125.6
d= 0,ls=0.0,diis 7 -716.1265407963 -2.82D-07 1.71D-06 6.27D-07 7158.4
Total DFT energy = -716.126540796264
One electron energy = -2507.658481403780
Coulomb energy = 1118.025875116977
Exchange-Corr. energy = -90.554837295489
Nuclear repulsion energy = 764.060902786028
Numeric. integr. density = 93.999982199776
Total iterative time = 234.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905840D+01
MO Center= 1.8D+00, -1.8D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552701 11 O s 292 0.463216 11 O s
304 -0.058969 11 O s 300 0.047311 11 O s
275 0.037043 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905425D+01
MO Center= 4.7D-01, -2.8D+00, 7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552696 13 O s 331 0.463243 13 O s
343 -0.055059 13 O s 339 0.045519 13 O s
275 0.036809 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904285D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552693 1 O s 2 0.463247 1 O s
14 -0.056568 1 O s 10 0.044433 1 O s
43 0.041485 2 N s 45 0.028857 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904100D+01
MO Center= -2.3D+00, -4.6D-01, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552694 3 O s 60 0.463251 3 O s
72 -0.055476 3 O s 68 0.044893 3 O s
43 0.041169 2 N s 45 -0.027885 2 N py
159 0.025780 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903104D+01
MO Center= 2.0D+00, 7.3D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552704 14 O s 360 0.463211 14 O s
368 0.040544 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444780D+01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559275 10 N s 263 0.457656 10 N s
271 0.049919 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443469D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559272 2 N s 31 0.457692 2 N s
39 0.050928 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013244D+01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565249 7 C s 176 0.452779 7 C s
184 0.055031 7 C s 180 0.034427 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011738D+01
MO Center= 5.6D-01, -5.1D-01, 6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565164 8 C s 205 0.452500 8 C s
213 0.071593 8 C s 209 0.031768 8 C s
275 -0.026405 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010723D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565172 4 C s 89 0.452532 4 C s
97 0.074735 4 C s 43 -0.035093 2 N s
93 0.030926 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008348D+01
MO Center= -4.0D-01, -5.5D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565092 9 C s 234 0.452524 9 C s
238 0.045373 9 C s 155 0.027477 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005645D+01
MO Center= -2.5D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565175 5 C s 118 0.452843 5 C s
126 0.049670 5 C s 122 0.037328 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993853D+00
MO Center= 7.0D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565152 6 C s 147 0.453156 6 C s
151 0.041294 6 C s 155 0.036027 6 C s
242 0.028072 9 C s
Vector 14 Occ=2.000000D+00 E=-1.121859D+00
MO Center= 1.0D+00, -2.0D+00, 1.3D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386098 10 N s 335 0.269536 13 O s
296 0.262897 11 O s 271 0.166902 10 N s
339 0.161763 13 O s 300 0.152667 11 O s
263 -0.138539 10 N s 275 0.098289 10 N s
331 -0.092766 13 O s 262 -0.091723 10 N s
Vector 15 Occ=2.000000D+00 E=-1.107310D+00
MO Center= -2.0D+00, 6.4D-01, -2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391099 2 N s 6 0.271749 1 O s
64 0.261911 3 O s 10 0.158075 1 O s
68 0.153966 3 O s 39 0.152764 2 N s
31 -0.139176 2 N s 43 0.099604 2 N s
2 -0.093136 1 O s 30 -0.092172 2 N s
Vector 16 Occ=2.000000D+00 E=-9.555729D-01
MO Center= 1.4D+00, -9.6D-01, 1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.322551 14 O s 335 -0.274483 13 O s
296 0.258853 11 O s 368 0.218989 14 O s
339 -0.213458 13 O s 300 0.203572 11 O s
360 -0.109494 14 O s 180 0.104810 7 C s
331 0.094363 13 O s 268 0.091979 10 N px
Vector 17 Occ=2.000000D+00 E=-9.331425D-01
MO Center= 1.5D+00, -5.3D-01, 1.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.386723 14 O s 368 0.260252 14 O s
296 -0.257604 11 O s 335 0.215699 13 O s
300 -0.196505 11 O s 339 0.165000 13 O s
360 -0.130824 14 O s 180 0.107678 7 C s
184 0.093764 7 C s 270 -0.088581 10 N pz
Vector 18 Occ=2.000000D+00 E=-9.313654D-01
MO Center= -2.0D+00, 6.0D-01, -2.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.360649 3 O s 6 0.353790 1 O s
68 -0.267847 3 O s 10 0.260897 1 O s
37 0.206741 2 N py 33 0.144983 2 N py
60 0.123490 3 O s 2 -0.120949 1 O s
59 0.079981 3 O s 1 -0.078351 1 O s
Vector 19 Occ=2.000000D+00 E=-7.669483D-01
MO Center= -2.1D-02, -4.4D-02, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.258360 8 C s 238 0.239843 9 C s
93 0.235329 4 C s 122 0.135473 5 C s
180 0.120120 7 C s 213 0.100257 8 C s
205 -0.097324 8 C s 242 0.093450 9 C s
335 -0.091836 13 O s 234 -0.090888 9 C s
Vector 20 Occ=2.000000D+00 E=-7.084648D-01
MO Center= -1.6D-01, -2.2D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.255892 4 C s 209 -0.227386 8 C s
267 -0.158849 10 N s 275 0.147788 10 N s
269 -0.134886 10 N py 43 -0.132537 2 N s
296 0.128241 11 O s 335 0.127101 13 O s
35 0.121156 2 N s 122 0.121198 5 C s
Vector 21 Occ=2.000000D+00 E=-6.439897D-01
MO Center= 1.1D-01, 8.0D-01, 4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.257947 6 C s 180 0.221235 7 C s
122 0.200661 5 C s 35 -0.141288 2 N s
64 0.108849 3 O s 267 -0.104164 10 N s
68 0.096715 3 O s 147 -0.093943 6 C s
155 0.093520 6 C s 39 -0.088814 2 N s
Vector 22 Occ=2.000000D+00 E=-5.974981D-01
MO Center= -1.8D-01, -2.0D-01, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.325033 9 C s 267 -0.195742 10 N s
35 -0.156214 2 N s 296 0.141901 11 O s
122 -0.136173 5 C s 300 0.133124 11 O s
242 0.128621 9 C s 6 0.124104 1 O s
234 -0.118674 9 C s 10 0.110908 1 O s
Vector 23 Occ=2.000000D+00 E=-5.555474D-01
MO Center= 1.7D-01, 7.8D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.283250 7 C s 122 0.269605 5 C s
35 -0.177650 2 N s 126 0.130146 5 C s
64 0.124534 3 O s 68 0.121515 3 O s
364 0.110222 14 O s 267 0.105943 10 N s
184 -0.104226 7 C s 211 -0.104662 8 C py
Vector 24 Occ=2.000000D+00 E=-4.996281D-01
MO Center= 9.6D-01, -8.7D-01, 1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.224573 10 N s 300 -0.205210 11 O s
335 -0.194129 13 O s 339 -0.183139 13 O s
296 -0.171105 11 O s 209 -0.165029 8 C s
271 0.127487 10 N s 238 0.111510 9 C s
366 0.109140 14 O py 213 -0.105653 8 C s
Vector 25 Occ=2.000000D+00 E=-4.681769D-01
MO Center= -4.1D-01, 3.5D-01, -4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.219785 6 C s 35 0.191151 2 N s
68 -0.187388 3 O s 64 -0.176955 3 O s
93 -0.165545 4 C s 10 -0.153189 1 O s
6 -0.143542 1 O s 182 0.133361 7 C py
39 0.107173 2 N s 238 0.106043 9 C s
Vector 26 Occ=2.000000D+00 E=-4.498696D-01
MO Center= -1.6D-01, -2.9D-01, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.154702 1 O s 300 0.147400 11 O s
6 0.137784 1 O s 296 0.134877 11 O s
68 0.132841 3 O s 269 0.119864 10 N py
35 -0.118928 2 N s 64 0.117649 3 O s
8 0.116814 1 O py 66 -0.114040 3 O py
Vector 27 Occ=2.000000D+00 E=-4.305146D-01
MO Center= 9.8D-01, -1.8D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240677 10 N px 270 -0.226354 10 N pz
264 0.157580 10 N px 272 0.152595 10 N px
266 -0.148205 10 N pz 274 -0.143474 10 N pz
297 0.128702 11 O px 336 0.129227 13 O px
338 -0.121403 13 O pz 299 -0.120532 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.219753D-01
MO Center= 1.2D-01, 8.2D-01, 4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.170980 1 O s 151 0.154354 6 C s
6 0.153356 1 O s 366 -0.126019 14 O py
367 0.126049 14 O pz 95 -0.115662 4 C py
8 0.110834 1 O py 365 0.106741 14 O px
321 0.104148 12 H s 122 -0.100995 5 C s
Vector 29 Occ=2.000000D+00 E=-4.172991D-01
MO Center= 3.3D-01, -1.7D+00, 5.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.263436 13 O s 335 0.213333 13 O s
337 -0.192500 13 O py 269 0.171730 10 N py
130 0.152720 5 C s 159 -0.140497 6 C s
300 -0.139582 11 O s 333 -0.135371 13 O py
341 -0.124439 13 O py 101 0.122142 4 C s
Vector 30 Occ=2.000000D+00 E=-4.155559D-01
MO Center= -1.9D+00, 6.0D-01, -2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.242331 2 N px 38 -0.228373 2 N pz
32 0.158742 2 N px 40 0.154902 2 N px
34 -0.149590 2 N pz 42 -0.145828 2 N pz
7 0.131544 1 O px 65 0.128744 3 O px
9 -0.123760 1 O pz 67 -0.121156 3 O pz
Vector 31 Occ=2.000000D+00 E=-4.003287D-01
MO Center= -5.3D-01, -3.3D-01, -5.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.181730 3 O s 37 0.157259 2 N py
66 -0.151391 3 O py 64 0.146193 3 O s
93 -0.137050 4 C s 300 -0.137707 11 O s
10 -0.122341 1 O s 296 -0.114407 11 O s
240 -0.108508 9 C py 270 0.108543 10 N pz
Vector 32 Occ=2.000000D+00 E=-3.896810D-01
MO Center= -8.4D-01, 6.8D-01, -9.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.164860 2 N py 10 -0.148534 1 O s
68 0.146294 3 O s 93 0.143113 4 C s
8 -0.136155 1 O py 389 -0.125625 15 H s
64 0.117111 3 O s 124 -0.116335 5 C py
6 -0.112550 1 O s 122 -0.109971 5 C s
Vector 33 Occ=2.000000D+00 E=-3.612721D-01
MO Center= 1.8D-01, 2.0D-02, 1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.129705 9 C pz 368 0.128685 14 O s
239 0.126592 9 C px 182 0.119768 7 C py
364 0.115320 14 O s 366 0.115325 14 O py
399 -0.111814 16 H s 212 -0.101165 8 C pz
210 -0.100234 8 C px 130 -0.097313 5 C s
Vector 34 Occ=2.000000D+00 E=-3.034064D-01
MO Center= -1.3D-01, 5.4D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.191330 4 C py 240 -0.185734 9 C py
124 -0.146697 5 C py 91 0.132498 4 C py
236 -0.131303 9 C py 399 0.126613 16 H s
180 0.120318 7 C s 398 0.112504 16 H s
99 0.111449 4 C py 244 -0.109888 9 C py
Vector 35 Occ=2.000000D+00 E=-2.910132D-01
MO Center= 1.2D+00, 4.7D-01, 1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.196438 14 O px 367 -0.183750 14 O pz
369 0.171032 14 O px 371 -0.160221 14 O pz
181 0.151785 7 C px 183 -0.144676 7 C pz
361 0.133839 14 O px 363 -0.125192 14 O pz
177 0.098308 7 C px 179 -0.093720 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.677244D-01
MO Center= 1.0D+00, 8.3D-01, 9.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.186622 14 O py 368 0.163691 14 O s
365 0.155988 14 O px 367 0.146973 14 O pz
130 -0.143897 5 C s 370 0.141131 14 O py
362 0.130468 14 O py 369 0.128922 14 O px
371 0.122859 14 O pz 188 0.120131 7 C s
Vector 37 Occ=2.000000D+00 E=-2.558827D-01
MO Center= 5.5D-01, 6.3D-01, 5.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.187050 11 O py 302 0.177320 11 O py
389 0.146477 15 H s 124 0.140209 5 C py
182 0.134578 7 C py 294 0.129999 11 O py
388 0.109528 15 H s 125 -0.108636 5 C pz
154 0.106340 6 C pz 366 -0.104761 14 O py
Vector 38 Occ=2.000000D+00 E=-2.356008D-01
MO Center= 4.3D-01, 4.7D-02, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.154858 14 O px 367 -0.146478 14 O pz
369 0.138157 14 O px 239 -0.131411 9 C px
371 -0.130873 14 O pz 94 -0.130152 4 C px
241 0.123850 9 C pz 96 0.122368 4 C pz
297 0.110238 11 O px 361 0.105783 14 O px
Vector 39 Occ=2.000000D+00 E=-2.143229D-01
MO Center= 1.0D+00, -1.9D+00, 1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.217227 11 O px 338 0.211830 13 O pz
336 -0.208053 13 O px 301 0.200788 11 O px
299 -0.197558 11 O pz 342 0.191925 13 O pz
340 -0.187520 13 O px 303 -0.183297 11 O pz
293 0.149410 11 O px 334 0.145493 13 O pz
Vector 40 Occ=2.000000D+00 E=-2.136786D-01
MO Center= 4.7D-01, -1.4D+00, 6.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.202722 13 O py 341 0.176372 13 O py
298 0.168342 11 O py 302 0.158241 11 O py
338 -0.148691 13 O pz 336 -0.145590 13 O px
333 0.142147 13 O py 342 -0.142334 13 O pz
340 -0.139674 13 O px 275 -0.126333 10 N s
Vector 41 Occ=2.000000D+00 E=-2.024972D-01
MO Center= -1.5D+00, -8.4D-02, -1.6D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.195266 2 N s 67 -0.190451 3 O pz
65 -0.174615 3 O px 71 -0.174456 3 O pz
9 -0.173352 1 O pz 7 -0.166456 1 O px
69 -0.158851 3 O px 13 -0.154563 1 O pz
11 -0.149944 1 O px 63 -0.134254 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.009106D-01
MO Center= -2.2D+00, 5.9D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.233290 3 O px 7 0.225161 1 O px
67 0.219235 3 O pz 9 -0.211901 1 O pz
69 -0.212445 3 O px 11 0.204339 1 O px
71 0.199617 3 O pz 13 -0.192284 1 O pz
61 -0.160290 3 O px 3 0.154572 1 O px
Vector 43 Occ=2.000000D+00 E=-1.907254D-01
MO Center= 1.0D+00, -1.3D+00, 1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.310629 11 O py 302 0.299442 11 O py
294 0.215287 11 O py 338 0.180553 13 O pz
366 0.165851 14 O py 336 0.164177 13 O px
342 0.162356 13 O pz 340 0.145966 13 O px
370 0.129876 14 O py 334 0.125810 13 O pz
Vector 44 Occ=2.000000D+00 E=-1.772268D-01
MO Center= -2.0D+00, 6.2D-01, -2.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.340042 6 C s 130 0.311135 5 C s
101 0.266906 4 C s 188 -0.261955 7 C s
133 0.254205 5 C pz 131 0.251140 5 C px
8 -0.213021 1 O py 66 -0.208986 3 O py
162 0.188465 6 C pz 12 -0.184943 1 O py
Vector 45 Occ=2.000000D+00 E=-1.476653D-01
MO Center= 1.3D-01, 3.1D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177051 8 C px 212 -0.166502 8 C pz
214 0.156603 8 C px 123 -0.148033 5 C px
216 -0.147765 8 C pz 125 0.139418 5 C pz
127 -0.118015 5 C px 206 0.115615 8 C px
129 0.111184 5 C pz 94 -0.109869 4 C px
Vector 46 Occ=2.000000D+00 E=-1.123954D-01
MO Center= 3.9D-01, 8.6D-01, 3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.141584 6 C px 365 -0.141172 14 O px
369 -0.136592 14 O px 154 -0.133307 6 C pz
367 0.133254 14 O pz 371 0.128886 14 O pz
239 -0.116421 9 C px 181 0.114132 7 C px
156 0.111728 6 C px 185 0.109552 7 C px
Vector 47 Occ=2.000000D+00 E=-4.826715D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.354059 6 C s 153 0.266720 6 C py
151 0.233595 6 C s 157 0.230106 6 C py
149 0.188477 6 C py 159 0.118215 6 C s
152 0.113633 6 C px 122 -0.105631 5 C s
372 -0.096825 14 O s 390 -0.096187 15 H s
Vector 48 Occ=0.000000D+00 E= 9.758017D-03
MO Center= 2.7D-01, -1.1D+00, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.242203 10 N px 274 -0.227535 10 N pz
268 0.211436 10 N px 270 -0.198604 10 N pz
301 -0.160203 11 O px 340 -0.160544 13 O px
303 0.150436 11 O pz 342 0.150748 13 O pz
297 -0.143052 11 O px 336 -0.143709 13 O px
Vector 49 Occ=0.000000D+00 E= 2.868135D-02
MO Center= -8.6D-01, 4.9D-01, -9.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.236397 2 N px 42 -0.222347 2 N pz
36 0.203706 2 N px 38 -0.191700 2 N pz
69 -0.155275 3 O px 11 -0.151747 1 O px
185 0.150819 7 C px 71 0.146102 3 O pz
13 0.142748 1 O pz 187 -0.142142 7 C pz
Vector 50 Occ=0.000000D+00 E= 1.052126D-01
MO Center= -5.9D-02, -1.1D+00, 4.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.471631 16 H s 248 3.429029 9 C py
275 -3.062131 10 N s 219 -2.680462 8 C py
43 -2.441375 2 N s 130 -1.762772 5 C s
247 1.724304 9 C px 391 1.723847 15 H s
104 -1.555585 4 C pz 102 -1.528681 4 C px
Vector 51 Occ=0.000000D+00 E= 1.174942D-01
MO Center= 5.7D-01, 1.7D+00, 4.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.713122 15 H s 133 3.774582 5 C pz
132 -3.647400 5 C py 131 3.228899 5 C px
159 -2.791359 6 C s 323 -2.645606 12 H s
191 2.301203 7 C pz 43 -2.026627 2 N s
189 2.020227 7 C px 104 -1.851150 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.240955D-01
MO Center= 1.2D-01, -1.9D-02, 1.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.667584 16 H s 159 5.202873 6 C s
391 -4.756775 15 H s 133 -4.557344 5 C pz
248 4.487926 9 C py 130 -4.214544 5 C s
131 -4.130265 5 C px 188 3.908004 7 C s
101 -3.682722 4 C s 190 3.257102 7 C py
Vector 53 Occ=0.000000D+00 E= 1.273247D-01
MO Center= 3.5D-01, 3.2D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.586052 8 C px 220 -0.557749 8 C pz
247 -0.465714 9 C px 249 0.436772 9 C pz
131 0.351994 5 C px 160 -0.321531 6 C px
133 -0.316042 5 C pz 162 0.316535 6 C pz
214 0.285762 8 C px 216 -0.269547 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.381935D-01
MO Center= -2.1D-01, 6.5D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.855490 4 C px 104 -0.788852 4 C pz
247 -0.528618 9 C px 249 0.485789 9 C pz
131 -0.432721 5 C px 133 0.390988 5 C pz
44 -0.315804 2 N px 98 0.304186 4 C px
46 0.294506 2 N pz 100 -0.283866 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.536409D-01
MO Center= 4.4D-03, -3.8D-01, 3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.488453 10 N s 43 6.745512 2 N s
130 -4.292429 5 C s 219 3.801249 8 C py
101 -3.670460 4 C s 401 3.498920 16 H s
246 -2.973652 9 C s 104 2.565718 4 C pz
217 -2.480738 8 C s 102 2.442355 4 C px
Vector 56 Occ=0.000000D+00 E= 1.567421D-01
MO Center= -4.0D-01, -1.9D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.232948 2 N s 104 5.254784 4 C pz
102 4.650414 4 C px 159 4.615040 6 C s
219 -4.389687 8 C py 130 -4.337302 5 C s
220 3.948541 8 C pz 275 -3.810315 10 N s
101 -3.635998 4 C s 218 3.313807 8 C px
Vector 57 Occ=0.000000D+00 E= 1.693063D-01
MO Center= -9.7D-02, 3.7D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.426320 9 C px 249 -0.379649 9 C pz
189 0.334353 7 C px 191 -0.278210 7 C pz
131 0.213560 5 C px 243 -0.197558 9 C px
245 0.188302 9 C pz 104 -0.137527 4 C pz
133 -0.133710 5 C pz 127 -0.128313 5 C px
Vector 58 Occ=0.000000D+00 E= 1.743199D-01
MO Center= 1.2D+00, 8.6D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.365745 6 C s 130 -4.781936 5 C s
191 -3.511139 7 C pz 101 -3.471577 4 C s
103 -3.279251 4 C py 189 -3.056803 7 C px
219 -2.888386 8 C py 14 -2.861933 1 O s
133 -2.862440 5 C pz 190 2.843734 7 C py
Vector 59 Occ=0.000000D+00 E= 1.980353D-01
MO Center= 1.6D-01, 5.6D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.062984 8 C px 220 -0.985946 8 C pz
102 -0.696474 4 C px 104 0.655242 4 C pz
189 0.511122 7 C px 191 -0.470664 7 C pz
276 -0.438212 10 N px 131 -0.423065 5 C px
278 0.416052 10 N pz 133 0.375320 5 C pz
Vector 60 Occ=0.000000D+00 E= 2.007222D-01
MO Center= 1.2D-01, 8.0D-01, 4.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.174908 5 C s 159 -8.862866 6 C s
101 8.142574 4 C s 275 6.099222 10 N s
190 -5.705921 7 C py 162 5.536126 6 C pz
160 5.205413 6 C px 103 4.886170 4 C py
188 -4.795342 7 C s 343 -4.573466 13 O s
Vector 61 Occ=0.000000D+00 E= 2.012612D-01
MO Center= 2.2D-01, 7.8D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.992360 9 C pz 247 0.986079 9 C px
162 0.570202 6 C pz 191 0.434878 7 C pz
189 -0.426086 7 C px 160 -0.414186 6 C px
104 0.349362 4 C pz 102 -0.341462 4 C px
133 0.218553 5 C pz 130 0.180245 5 C s
Vector 62 Occ=0.000000D+00 E= 2.051948D-01
MO Center= -7.9D-02, 1.2D+00, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.199409 2 N s 130 -11.142729 5 C s
159 10.703338 6 C s 101 -8.588148 4 C s
188 7.494559 7 C s 162 -6.355847 6 C pz
131 -6.132082 5 C px 133 -6.084749 5 C pz
160 -5.835181 6 C px 103 -5.648481 4 C py
Vector 63 Occ=0.000000D+00 E= 2.125177D-01
MO Center= -2.5D-01, -8.5D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.840356 2 N s 275 -6.405633 10 N s
159 6.273484 6 C s 104 6.219498 4 C pz
102 5.415531 4 C px 220 5.327773 8 C pz
103 -4.821388 4 C py 218 4.792797 8 C px
133 -4.538635 5 C pz 249 -4.334015 9 C pz
Vector 64 Occ=0.000000D+00 E= 2.229479D-01
MO Center= -1.0D+00, -1.1D+00, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.750954 9 C py 401 7.557857 16 H s
275 -5.929156 10 N s 219 -5.299608 8 C py
130 -3.812478 5 C s 14 3.167921 1 O s
43 -3.095716 2 N s 246 -2.954412 9 C s
103 -2.908231 4 C py 101 -2.867332 4 C s
Vector 65 Occ=0.000000D+00 E= 2.332166D-01
MO Center= -3.3D-01, 1.9D+00, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.641103 6 C s 133 -12.289408 5 C pz
131 -11.337208 5 C px 130 -10.829217 5 C s
188 10.831055 7 C s 101 -10.278605 4 C s
190 8.306816 7 C py 391 -8.082025 15 H s
162 -6.926533 6 C pz 160 -6.375650 6 C px
Vector 66 Occ=0.000000D+00 E= 2.415857D-01
MO Center= 5.1D-02, 8.2D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.513912 4 C px 189 2.375715 7 C px
218 -2.376693 8 C px 104 -2.322504 4 C pz
191 -2.303322 7 C pz 220 2.243888 8 C pz
131 -1.830773 5 C px 133 1.660774 5 C pz
44 -0.592170 2 N px 46 0.547147 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.427189D-01
MO Center= 2.4D-01, 9.5D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.829477 10 N s 391 7.709502 15 H s
132 -7.360879 5 C py 133 6.836807 5 C pz
248 -6.082827 9 C py 131 5.742136 5 C px
219 5.659308 8 C py 159 -5.498648 6 C s
103 5.080554 4 C py 304 -4.646000 11 O s
Vector 68 Occ=0.000000D+00 E= 2.473929D-01
MO Center= 1.5D-01, 6.6D-01, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.785920 9 C px 249 -2.640734 9 C pz
218 -2.347443 8 C px 220 2.179589 8 C pz
102 -1.893677 4 C px 104 1.800416 4 C pz
160 1.217744 6 C px 162 -1.060903 6 C pz
276 0.385297 10 N px 189 0.363825 7 C px
Vector 69 Occ=0.000000D+00 E= 2.507205D-01
MO Center= 1.4D-01, 4.9D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.893333 10 N s 159 -10.282762 6 C s
130 8.681967 5 C s 101 6.634647 4 C s
219 5.906251 8 C py 132 4.825347 5 C py
220 -4.607316 8 C pz 188 -4.350831 7 C s
304 -4.325528 11 O s 162 4.178344 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.556516D-01
MO Center= 7.5D-01, -4.3D-01, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.845801 11 O s 343 -6.395120 13 O s
278 -5.251844 10 N pz 276 -5.224752 10 N px
401 -4.057914 16 H s 188 3.869209 7 C s
277 -3.320644 10 N py 162 -3.247106 6 C pz
72 -3.119127 3 O s 159 2.951980 6 C s
Vector 71 Occ=0.000000D+00 E= 2.635400D-01
MO Center= 2.5D-01, 8.1D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.660621 10 N s 43 11.040290 2 N s
219 9.749756 8 C py 130 -9.030728 5 C s
101 -6.665295 4 C s 188 6.645241 7 C s
133 -6.471297 5 C pz 131 -6.372944 5 C px
161 6.164624 6 C py 14 -5.614450 1 O s
Vector 72 Occ=0.000000D+00 E= 2.652498D-01
MO Center= 4.3D-01, 1.1D+00, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.993691 8 C px 189 -5.681570 7 C px
220 -5.554250 8 C pz 102 5.445105 4 C px
191 5.383147 7 C pz 104 -5.315666 4 C pz
247 -4.999411 9 C px 249 4.734712 9 C pz
160 4.694256 6 C px 131 -4.652707 5 C px
Vector 73 Occ=0.000000D+00 E= 2.671658D-01
MO Center= 9.5D-02, 2.3D-01, 7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.597885 2 N s 104 7.957095 4 C pz
102 7.536697 4 C px 72 -5.959219 3 O s
275 4.990055 10 N s 248 -4.730136 9 C py
401 -4.189260 16 H s 101 -3.930599 4 C s
191 -3.485087 7 C pz 131 -3.354608 5 C px
Vector 74 Occ=0.000000D+00 E= 2.787409D-01
MO Center= -1.4D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.123479 8 C px 102 2.087519 4 C px
220 -1.859345 8 C pz 104 -1.831672 4 C pz
247 -1.470575 9 C px 249 1.283406 9 C pz
44 -1.019492 2 N px 276 -1.010623 10 N px
46 0.934220 2 N pz 131 -0.933364 5 C px
Vector 75 Occ=0.000000D+00 E= 2.799528D-01
MO Center= 4.0D-02, -2.5D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.253649 8 C pz 249 -8.028606 9 C pz
218 7.555060 8 C px 247 -7.425190 9 C px
304 6.857073 11 O s 104 6.300689 4 C pz
275 -5.700056 10 N s 276 -5.644116 10 N px
278 -5.626179 10 N pz 102 5.549124 4 C px
Vector 76 Occ=0.000000D+00 E= 2.837941D-01
MO Center= -2.2D-01, 4.7D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.637342 5 C s 103 12.446347 4 C py
45 -10.084437 2 N py 14 8.701141 1 O s
275 -8.457708 10 N s 248 -8.123968 9 C py
101 7.735919 4 C s 188 -7.447032 7 C s
190 -7.435391 7 C py 159 -7.259470 6 C s
Vector 77 Occ=0.000000D+00 E= 2.915184D-01
MO Center= 1.8D-01, -4.3D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.150744 2 N s 133 -7.407066 5 C pz
131 -7.189767 5 C px 104 6.820405 4 C pz
101 -6.385777 4 C s 102 6.255567 4 C px
159 6.063592 6 C s 130 -5.903680 5 C s
72 -5.850376 3 O s 45 -4.032290 2 N py
Vector 78 Occ=0.000000D+00 E= 2.990158D-01
MO Center= -6.1D-01, 4.4D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.918853 11 O s 343 -5.681314 13 O s
276 -4.831318 10 N px 278 -4.832738 10 N pz
130 -3.516438 5 C s 219 3.469553 8 C py
277 -3.288511 10 N py 161 3.034931 6 C py
190 -3.038259 7 C py 14 2.945414 1 O s
Vector 79 Occ=0.000000D+00 E= 3.078171D-01
MO Center= 2.8D-01, 2.6D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.592632 6 C s 130 -20.866148 5 C s
101 -17.204617 4 C s 43 17.084810 2 N s
188 15.839773 7 C s 275 -15.111205 10 N s
162 -14.792714 6 C pz 131 -14.413802 5 C px
133 -14.253969 5 C pz 160 -13.371208 6 C px
Vector 80 Occ=0.000000D+00 E= 3.100025D-01
MO Center= 1.5D-01, 1.1D+00, 5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.541243 5 C px 162 2.320802 6 C pz
160 -1.898654 6 C px 133 -1.862613 5 C pz
102 -1.832832 4 C px 247 1.725620 9 C px
249 -1.673540 9 C pz 104 1.499959 4 C pz
218 -1.404929 8 C px 191 -1.272388 7 C pz
Vector 81 Occ=0.000000D+00 E= 3.184552D-01
MO Center= 8.5D-01, -4.0D-01, 9.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.415804 10 N s 219 11.550908 8 C py
130 -9.871452 5 C s 304 -8.132645 11 O s
162 -7.886045 6 C pz 220 -6.935530 8 C pz
160 -6.812474 6 C px 161 6.682120 6 C py
188 5.761885 7 C s 101 -5.717582 4 C s
Vector 82 Occ=0.000000D+00 E= 3.212583D-01
MO Center= -4.5D-01, 1.2D+00, -5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.487709 6 C s 130 -28.507963 5 C s
188 26.764674 7 C s 101 -21.862431 4 C s
131 -18.247735 5 C px 133 -18.336091 5 C pz
162 -18.088905 6 C pz 160 -16.227475 6 C px
43 -15.277911 2 N s 190 14.508478 7 C py
Vector 83 Occ=0.000000D+00 E= 3.270558D-01
MO Center= -3.0D-02, -3.2D-01, -1.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -0.898231 7 C px 305 0.894620 11 O px
102 0.882590 4 C px 307 -0.847836 11 O pz
191 0.792176 7 C pz 104 -0.777911 4 C pz
15 -0.653944 1 O px 17 0.611930 1 O pz
160 0.579164 6 C px 344 -0.463026 13 O px
Vector 84 Occ=0.000000D+00 E= 3.381965D-01
MO Center= -3.8D-01, -8.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.528706 4 C px 218 -3.438181 8 C px
104 -3.362060 4 C pz 220 3.244110 8 C pz
189 1.825346 7 C px 191 -1.734781 7 C pz
133 1.627498 5 C pz 131 -1.497328 5 C px
44 -1.350387 2 N px 46 1.213016 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.408986D-01
MO Center= -2.7D-01, 1.9D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.107552 5 C s 43 -12.817785 2 N s
101 11.208045 4 C s 159 -10.202589 6 C s
190 -10.162278 7 C py 162 8.107297 6 C pz
160 7.533870 6 C px 188 -7.510715 7 C s
275 -6.802118 10 N s 131 5.216928 5 C px
Vector 86 Occ=0.000000D+00 E= 3.450312D-01
MO Center= 1.3D-01, 7.3D-01, 7.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 47.517787 5 C s 159 -46.417426 6 C s
188 -39.463387 7 C s 101 36.894891 4 C s
162 31.284001 6 C pz 131 30.912763 5 C px
133 30.506850 5 C pz 160 27.691918 6 C px
132 24.970734 5 C py 190 -19.933307 7 C py
Vector 87 Occ=0.000000D+00 E= 3.619084D-01
MO Center= 6.1D-01, -2.9D-01, 6.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.342090 5 C s 159 -14.270808 6 C s
188 -12.683497 7 C s 101 12.162458 4 C s
162 10.331595 6 C pz 133 9.826966 5 C pz
131 9.706629 5 C px 160 9.287747 6 C px
190 -8.809468 7 C py 275 -7.299976 10 N s
Vector 88 Occ=0.000000D+00 E= 3.707423D-01
MO Center= -5.2D-01, -3.6D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.780214 7 C px 191 -2.539452 7 C pz
160 -2.060691 6 C px 162 1.957283 6 C pz
131 1.288171 5 C px 247 -1.185238 9 C px
220 1.169255 8 C pz 218 -1.152132 8 C px
133 -1.139492 5 C pz 73 1.095647 3 O px
Vector 89 Occ=0.000000D+00 E= 3.727018D-01
MO Center= -7.9D-02, -3.9D-01, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.443659 5 C s 249 -6.912701 9 C pz
247 -6.521174 9 C px 101 5.888127 4 C s
304 5.748275 11 O s 43 -4.903312 2 N s
278 -4.863702 10 N pz 276 -4.728111 10 N px
401 -4.659525 16 H s 190 -4.207633 7 C py
Vector 90 Occ=0.000000D+00 E= 3.758188D-01
MO Center= 4.1D-02, -7.1D-02, 4.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.785589 6 C pz 160 6.092743 6 C px
132 5.689753 5 C py 191 -5.693376 7 C pz
189 -5.600080 7 C px 304 5.278805 11 O s
277 -5.005080 10 N py 343 -5.015888 13 O s
130 4.621250 5 C s 159 -4.549278 6 C s
Vector 91 Occ=0.000000D+00 E= 3.811479D-01
MO Center= -3.6D-01, 4.0D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.916457 5 C s 159 -22.879900 6 C s
101 19.917527 4 C s 188 -16.304897 7 C s
131 15.196423 5 C px 133 14.781806 5 C pz
132 14.652478 5 C py 162 13.628845 6 C pz
160 12.039086 6 C px 190 -11.568236 7 C py
Vector 92 Occ=0.000000D+00 E= 3.891109D-01
MO Center= -6.5D-01, 8.3D-03, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.383972 9 C py 130 -5.991960 5 C s
401 5.923763 16 H s 247 5.541858 9 C px
249 5.082364 9 C pz 190 4.575174 7 C py
219 -4.187540 8 C py 400 4.107534 16 H s
102 -3.942724 4 C px 104 -3.873203 4 C pz
Vector 93 Occ=0.000000D+00 E= 3.949019D-01
MO Center= 5.5D-01, -1.1D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.990050 6 C s 130 22.914742 5 C s
101 19.266574 4 C s 133 17.541574 5 C pz
188 -17.461840 7 C s 131 17.088692 5 C px
190 -14.011251 7 C py 162 13.587530 6 C pz
160 12.176340 6 C px 103 9.286418 4 C py
Vector 94 Occ=0.000000D+00 E= 3.967013D-01
MO Center= 4.1D-01, -1.5D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.626086 10 N px 278 -2.633512 10 N pz
44 1.912249 2 N px 46 -1.814168 2 N pz
305 -1.547201 11 O px 307 1.455319 11 O pz
15 -1.251757 1 O px 17 1.170003 1 O pz
344 -0.991668 13 O px 346 0.950490 13 O pz
Vector 95 Occ=0.000000D+00 E= 4.024076D-01
MO Center= 3.8D-01, 8.2D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.913812 6 C s 130 13.402856 5 C s
133 12.954725 5 C pz 131 12.096575 5 C px
101 11.588151 4 C s 188 -10.093785 7 C s
190 -9.484134 7 C py 162 7.409253 6 C pz
160 6.744664 6 C px 103 5.830826 4 C py
Vector 96 Occ=0.000000D+00 E= 4.069583D-01
MO Center= 1.7D-02, -9.5D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.812885 8 C px 220 -6.596743 8 C pz
276 -5.281638 10 N px 278 5.040971 10 N pz
189 -3.588563 7 C px 191 3.484687 7 C pz
44 3.392071 2 N px 46 -3.131053 2 N pz
102 -2.380307 4 C px 104 2.138944 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.084431D-01
MO Center= -1.3D-01, 4.7D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.426345 5 C s 159 -21.600208 6 C s
188 -17.253566 7 C s 103 16.845577 4 C py
101 15.482202 4 C s 133 15.368102 5 C pz
131 14.421852 5 C px 45 -12.734072 2 N py
162 10.479496 6 C pz 160 9.473954 6 C px
Vector 98 Occ=0.000000D+00 E= 4.233325D-01
MO Center= 3.8D-01, 3.4D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.056277 5 C s 159 -8.052191 6 C s
277 -7.587987 10 N py 190 -7.399175 7 C py
219 7.144489 8 C py 343 -6.710013 13 O s
101 5.910967 4 C s 103 5.695983 4 C py
162 5.491317 6 C pz 160 5.210125 6 C px
Vector 99 Occ=0.000000D+00 E= 4.307059D-01
MO Center= 9.5D-02, 3.0D-01, 5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.028306 4 C px 104 -5.510267 4 C pz
189 -5.175947 7 C px 218 5.063945 8 C px
191 4.850573 7 C pz 220 -4.419790 8 C pz
44 -4.343521 2 N px 247 -4.259552 9 C px
46 4.166049 2 N pz 249 3.945846 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.320182D-01
MO Center= 5.0D-01, -1.1D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.799047 5 C s 159 -11.270813 6 C s
101 9.267189 4 C s 133 7.537754 5 C pz
188 -7.502914 7 C s 190 -7.517825 7 C py
131 7.443022 5 C px 162 6.284505 6 C pz
132 6.252916 5 C py 160 5.812833 6 C px
Vector 101 Occ=0.000000D+00 E= 4.413246D-01
MO Center= -1.4D-01, -1.4D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.239116 6 C s 103 -12.697411 4 C py
133 -12.350283 5 C pz 130 -12.102183 5 C s
131 -11.585250 5 C px 248 11.553175 9 C py
188 11.129334 7 C s 101 -10.520180 4 C s
220 10.329382 8 C pz 218 9.122787 8 C px
Vector 102 Occ=0.000000D+00 E= 4.486164D-01
MO Center= 2.6D-02, 1.0D-01, 1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.257243 5 C s 159 -21.768647 6 C s
190 -17.249731 7 C py 101 17.051585 4 C s
131 14.963497 5 C px 162 15.029027 6 C pz
133 14.868258 5 C pz 188 -14.806081 7 C s
160 13.543508 6 C px 103 11.588947 4 C py
Vector 103 Occ=0.000000D+00 E= 4.564287D-01
MO Center= 3.7D-01, 1.5D-02, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.635779 6 C s 130 -20.563693 5 C s
132 -18.144219 5 C py 101 -17.847168 4 C s
188 17.045666 7 C s 162 -15.336440 6 C pz
131 -13.523678 5 C px 160 -13.542318 6 C px
133 -12.675992 5 C pz 161 9.914497 6 C py
Vector 104 Occ=0.000000D+00 E= 4.626631D-01
MO Center= 6.3D-01, 9.1D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.914004 6 C s 190 6.912500 7 C py
372 -6.860491 14 O s 45 6.170582 2 N py
103 -6.162309 4 C py 130 -5.551720 5 C s
277 5.368057 10 N py 343 4.492948 13 O s
14 -4.318999 1 O s 43 4.311411 2 N s
Vector 105 Occ=0.000000D+00 E= 4.665668D-01
MO Center= -2.5D-01, -9.2D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.793485 10 N s 159 -8.563306 6 C s
304 -7.341681 11 O s 219 7.298249 8 C py
277 -6.651929 10 N py 104 -6.069746 4 C pz
213 5.893744 8 C s 97 -5.634975 4 C s
343 -5.480473 13 O s 102 -5.233353 4 C px
Vector 106 Occ=0.000000D+00 E= 4.782991D-01
MO Center= -7.9D-01, 5.0D-01, -8.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.350767 6 C s 130 34.671324 5 C s
188 -29.116476 7 C s 101 27.258581 4 C s
133 27.255070 5 C pz 131 26.767138 5 C px
162 19.711252 6 C pz 160 17.517810 6 C px
190 -16.678182 7 C py 103 15.744301 4 C py
Vector 107 Occ=0.000000D+00 E= 4.984731D-01
MO Center= -7.2D-01, 1.1D-01, -7.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.304662 2 N s 159 -9.743499 6 C s
72 -8.129142 3 O s 220 -6.548695 8 C pz
130 6.471595 5 C s 188 -6.124312 7 C s
191 5.850543 7 C pz 218 -5.852429 8 C px
133 5.415112 5 C pz 14 -5.284473 1 O s
Vector 108 Occ=0.000000D+00 E= 5.046997D-01
MO Center= -4.8D-02, 2.9D-01, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.262284 2 N s 104 9.725513 4 C pz
14 -9.654860 1 O s 219 -9.417963 8 C py
102 8.827337 4 C px 249 -7.536959 9 C pz
248 6.901979 9 C py 46 -6.774032 2 N pz
247 -6.462828 9 C px 44 -5.883713 2 N px
Vector 109 Occ=0.000000D+00 E= 5.081643D-01
MO Center= 2.7D-03, -6.3D-01, 6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.170599 5 C s 159 -22.963115 6 C s
188 -22.010919 7 C s 101 20.043755 4 C s
133 19.962529 5 C pz 131 19.388958 5 C px
162 15.434075 6 C pz 160 13.621584 6 C px
190 -11.219112 7 C py 161 -9.989990 6 C py
Vector 110 Occ=0.000000D+00 E= 5.118235D-01
MO Center= 7.7D-01, 4.8D-02, 8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.774221 10 N s 219 12.110667 8 C py
43 -8.714315 2 N s 248 -8.660853 9 C py
72 6.660293 3 O s 372 -6.250094 14 O s
220 -5.886684 8 C pz 159 -5.722221 6 C s
133 5.446010 5 C pz 104 -5.385263 4 C pz
Vector 111 Occ=0.000000D+00 E= 5.265859D-01
MO Center= -3.8D-01, 1.9D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.708876 6 C s 275 -15.041659 10 N s
130 -14.056860 5 C s 101 -11.840170 4 C s
188 11.242368 7 C s 43 11.181243 2 N s
133 -9.391182 5 C pz 343 9.385890 13 O s
131 -9.162249 5 C px 249 6.840589 9 C pz
Vector 112 Occ=0.000000D+00 E= 5.353955D-01
MO Center= 2.1D-01, -7.2D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 21.600311 10 N s 343 -11.367238 13 O s
43 -10.489269 2 N s 372 -10.023888 14 O s
219 9.276220 8 C py 304 -8.657733 11 O s
104 -7.543699 4 C pz 322 7.485640 12 H s
102 -6.747166 4 C px 242 6.666607 9 C s
Vector 113 Occ=0.000000D+00 E= 5.556058D-01
MO Center= 6.0D-01, 4.1D-01, 6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.452018 6 C s 275 -16.219487 10 N s
130 -14.683412 5 C s 101 -11.068096 4 C s
188 10.545337 7 C s 184 10.170814 7 C s
131 -9.713396 5 C px 103 -9.586888 4 C py
133 -9.624397 5 C pz 162 -8.816118 6 C pz
Vector 114 Occ=0.000000D+00 E= 5.666526D-01
MO Center= -2.5D-01, 5.7D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.964936 2 N s 275 -12.677492 10 N s
188 -8.790497 7 C s 242 8.424074 9 C s
72 -7.439250 3 O s 126 -7.445775 5 C s
343 7.343725 13 O s 104 6.692496 4 C pz
130 6.693845 5 C s 102 6.519188 4 C px
Vector 115 Occ=0.000000D+00 E= 5.835439D-01
MO Center= -4.4D-01, 6.2D-02, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.651221 2 N s 275 21.616451 10 N s
130 -18.657302 5 C s 14 -17.435595 1 O s
101 -11.761017 4 C s 304 -11.215985 11 O s
188 10.420569 7 C s 159 10.083078 6 C s
190 9.955360 7 C py 133 -9.767815 5 C pz
Vector 116 Occ=0.000000D+00 E= 5.879838D-01
MO Center= -2.6D-01, 4.2D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.593681 3 O s 14 -8.459611 1 O s
45 7.619821 2 N py 155 6.289140 6 C s
130 -5.833046 5 C s 159 5.665044 6 C s
188 4.784411 7 C s 343 3.814200 13 O s
103 -3.670379 4 C py 133 -3.315850 5 C pz
Vector 117 Occ=0.000000D+00 E= 5.974001D-01
MO Center= -7.4D-01, 2.1D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.474971 3 O s 159 -16.766190 6 C s
45 16.224130 2 N py 43 -14.917760 2 N s
188 -14.477395 7 C s 133 13.544802 5 C pz
131 13.417463 5 C px 101 12.694970 4 C s
130 10.718151 5 C s 14 -10.447181 1 O s
Vector 118 Occ=0.000000D+00 E= 6.172827D-01
MO Center= 8.1D-01, -1.2D+00, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 30.052110 11 O s 343 -26.416834 13 O s
130 22.498334 5 C s 159 -22.361013 6 C s
101 19.020279 4 C s 276 -19.007433 10 N px
278 -19.039067 10 N pz 162 17.799049 6 C pz
190 -17.161116 7 C py 131 16.213563 5 C px
Vector 119 Occ=0.000000D+00 E= 6.254166D-01
MO Center= 1.8D-01, 4.6D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.746247 4 C px 104 -1.653743 4 C pz
218 1.515017 8 C px 220 -1.337291 8 C pz
247 -1.322307 9 C px 249 1.117541 9 C pz
133 0.915268 5 C pz 131 -0.736439 5 C px
44 -0.732087 2 N px 46 0.704082 2 N pz
Vector 120 Occ=0.000000D+00 E= 6.360825D-01
MO Center= -3.5D-01, -6.1D-01, -3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.328703 9 C px 102 2.208191 4 C px
249 2.017631 9 C pz 218 1.901988 8 C px
104 -1.876475 4 C pz 220 -1.653505 8 C pz
44 -1.161273 2 N px 131 -1.162975 5 C px
276 -1.155873 10 N px 46 1.057436 2 N pz
Vector 121 Occ=0.000000D+00 E= 6.393247D-01
MO Center= -6.4D-01, 8.4D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.777383 1 O s 45 -20.553610 2 N py
72 -15.618235 3 O s 304 -13.715839 11 O s
275 13.612750 10 N s 249 10.432470 9 C pz
43 -10.068695 2 N s 132 -9.507503 5 C py
219 9.173021 8 C py 247 9.164115 9 C px
Vector 122 Occ=0.000000D+00 E= 6.601449D-01
MO Center= -4.1D-01, 1.1D-02, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.006204 2 N s 97 -10.755470 4 C s
130 -9.888718 5 C s 159 9.711135 6 C s
45 -9.213910 2 N py 101 -8.659062 4 C s
72 -8.381441 3 O s 275 -8.407637 10 N s
132 -8.331575 5 C py 188 7.369782 7 C s
Vector 123 Occ=0.000000D+00 E= 6.622868D-01
MO Center= -2.6D-01, 1.3D+00, -4.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.337323 2 N s 155 10.675210 6 C s
104 8.517367 4 C pz 102 7.912537 4 C px
126 -7.370639 5 C s 97 -6.080789 4 C s
249 -5.515997 9 C pz 275 5.288924 10 N s
247 -4.945791 9 C px 220 4.108352 8 C pz
Vector 124 Occ=0.000000D+00 E= 6.646832D-01
MO Center= -2.4D-01, 1.7D+00, -4.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.953055 5 C pz 131 0.936646 5 C px
104 0.826391 4 C pz 127 -0.790275 5 C px
129 0.758840 5 C pz 44 0.727744 2 N px
46 -0.712951 2 N pz 100 0.503700 4 C pz
102 -0.472845 4 C px 123 0.443588 5 C px
Vector 125 Occ=0.000000D+00 E= 6.739120D-01
MO Center= 4.1D-01, 3.3D-01, 5.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.297828 6 C s 184 -8.222322 7 C s
275 8.042819 10 N s 304 -7.995165 11 O s
130 -7.732742 5 C s 278 5.531458 10 N pz
276 5.400348 10 N px 101 -5.137237 4 C s
213 -5.127403 8 C s 277 4.238548 10 N py
Vector 126 Occ=0.000000D+00 E= 6.745104D-01
MO Center= 6.8D-01, 2.4D-01, 5.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.199038 6 C s 130 2.158452 5 C s
304 2.001836 11 O s 184 1.842949 7 C s
276 -1.777073 10 N px 249 -1.682940 9 C pz
275 -1.656058 10 N s 101 1.400071 4 C s
220 1.294803 8 C pz 187 -1.280382 7 C pz
Vector 127 Occ=0.000000D+00 E= 6.778740D-01
MO Center= 8.6D-01, 4.3D-01, 8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.667849 10 N s 159 -8.702738 6 C s
213 -6.412337 8 C s 219 6.181506 8 C py
322 6.057494 12 H s 103 5.955192 4 C py
130 5.817886 5 C s 184 -5.714924 7 C s
45 -5.394462 2 N py 343 -5.176026 13 O s
Vector 128 Occ=0.000000D+00 E= 7.140929D-01
MO Center= 7.5D-01, 6.2D-01, 7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.817577 8 C s 184 11.753975 7 C s
159 -8.816245 6 C s 188 -7.846531 7 C s
133 7.626191 5 C pz 131 7.153670 5 C px
130 6.976908 5 C s 101 6.775751 4 C s
43 -5.546529 2 N s 126 -5.378380 5 C s
Vector 129 Occ=0.000000D+00 E= 7.220112D-01
MO Center= 4.8D-01, 6.0D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.931405 6 C px 133 0.863812 5 C pz
44 -0.777158 2 N px 46 0.736596 2 N pz
98 0.729111 4 C px 218 -0.706411 8 C px
156 -0.641807 6 C px 100 -0.597190 4 C pz
130 0.561010 5 C s 159 -0.556282 6 C s
Vector 130 Occ=0.000000D+00 E= 7.285198D-01
MO Center= 6.1D-01, 9.1D-01, 5.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.386481 6 C s 130 21.702388 5 C s
101 16.854443 4 C s 188 -16.206826 7 C s
162 14.829534 6 C pz 160 13.287954 6 C px
131 12.349915 5 C px 133 12.021574 5 C pz
132 11.778360 5 C py 190 -11.479793 7 C py
Vector 131 Occ=0.000000D+00 E= 7.341855D-01
MO Center= 3.0D-01, 3.1D-01, 2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.224783 8 C px 216 -1.211939 8 C pz
131 -1.017977 5 C px 278 0.948423 10 N pz
162 -0.822119 6 C pz 185 -0.803425 7 C px
127 0.795930 5 C px 187 0.777852 7 C pz
276 -0.692062 10 N px 129 -0.639730 5 C pz
Vector 132 Occ=0.000000D+00 E= 7.491792D-01
MO Center= -2.0D-01, 3.3D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.431233 4 C s 43 14.076448 2 N s
155 -12.587471 6 C s 126 10.932098 5 C s
242 10.756670 9 C s 213 -9.410658 8 C s
184 8.522456 7 C s 275 7.526764 10 N s
130 -6.360092 5 C s 14 -5.416301 1 O s
Vector 133 Occ=0.000000D+00 E= 7.564078D-01
MO Center= -1.1D-01, 1.1D+00, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.216616 4 C px 100 -1.146143 4 C pz
243 -0.831736 9 C px 245 0.792052 9 C pz
185 0.734138 7 C px 187 -0.708808 7 C pz
44 -0.697597 2 N px 46 0.664045 2 N pz
156 -0.654836 6 C px 189 -0.645518 7 C px
Vector 134 Occ=0.000000D+00 E= 7.745575D-01
MO Center= 2.3D-01, 2.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.496745 6 C s 130 17.310906 5 C s
101 14.118795 4 C s 133 13.645668 5 C pz
131 12.954036 5 C px 188 -12.404115 7 C s
190 -11.352756 7 C py 103 10.865338 4 C py
248 -9.756396 9 C py 162 9.439118 6 C pz
Vector 135 Occ=0.000000D+00 E= 7.899713D-01
MO Center= -1.7D-01, 8.7D-01, -2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.813047 5 C s 97 10.953099 4 C s
43 -8.925649 2 N s 184 -7.349494 7 C s
132 -6.632337 5 C py 275 5.667751 10 N s
390 4.782842 15 H s 14 4.612422 1 O s
213 -4.431044 8 C s 104 -4.352043 4 C pz
Vector 136 Occ=0.000000D+00 E= 7.921160D-01
MO Center= 3.3D-01, 4.2D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 14.002109 12 H s 372 -11.617869 14 O s
132 -9.782662 5 C py 184 9.210676 7 C s
126 -7.450078 5 C s 130 -7.357171 5 C s
159 7.058067 6 C s 162 -6.261310 6 C pz
97 5.806343 4 C s 188 5.809820 7 C s
Vector 137 Occ=0.000000D+00 E= 7.988921D-01
MO Center= 1.7D-01, 7.8D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -1.484745 6 C px 162 1.473865 6 C pz
131 1.453869 5 C px 156 1.333929 6 C px
185 -1.339722 7 C px 133 -1.303999 5 C pz
187 1.266476 7 C pz 158 -1.244205 6 C pz
189 1.230923 7 C px 127 -1.177230 5 C px
Vector 138 Occ=0.000000D+00 E= 8.052472D-01
MO Center= 1.2D-01, 7.7D-01, 4.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -0.990716 8 C s 184 0.949147 7 C s
97 0.843121 4 C s 276 -0.791496 10 N px
160 0.769732 6 C px 43 -0.683407 2 N s
189 -0.651855 7 C px 247 -0.626098 9 C px
275 0.609931 10 N s 158 0.577286 6 C pz
Vector 139 Occ=0.000000D+00 E= 8.069981D-01
MO Center= -5.3D-02, 5.4D-01, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.018146 7 C s 97 12.476667 4 C s
213 -11.871182 8 C s 155 -9.306492 6 C s
43 -8.485762 2 N s 275 7.951361 10 N s
343 -5.910835 13 O s 249 -5.845643 9 C pz
247 -5.135938 9 C px 271 -4.767318 10 N s
Vector 140 Occ=0.000000D+00 E= 8.491770D-01
MO Center= 3.7D-02, -7.7D-02, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.843395 7 C s 126 -7.399142 5 C s
39 -6.363115 2 N s 271 6.268467 10 N s
155 -6.028190 6 C s 275 -5.701599 10 N s
130 5.529696 5 C s 97 5.191187 4 C s
188 -4.203660 7 C s 248 -3.670634 9 C py
Vector 141 Occ=0.000000D+00 E= 8.561890D-01
MO Center= -5.8D-01, 1.2D-01, -6.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.999284 8 C s 39 8.913544 2 N s
130 8.383973 5 C s 275 -7.332691 10 N s
322 -6.322447 12 H s 372 6.320037 14 O s
101 6.106044 4 C s 242 -5.118852 9 C s
162 4.790170 6 C pz 184 -4.714646 7 C s
Vector 142 Occ=0.000000D+00 E= 8.617073D-01
MO Center= 3.5D-01, -4.8D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.630799 4 C s 271 9.066713 10 N s
43 -6.619073 2 N s 155 5.575714 6 C s
244 -4.717944 9 C py 372 -4.307246 14 O s
242 -4.125175 9 C s 343 -4.130318 13 O s
130 3.945836 5 C s 304 -3.903268 11 O s
Vector 143 Occ=0.000000D+00 E= 8.856799D-01
MO Center= 2.1D-01, 1.5D+00, 9.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.426777 5 C s 213 8.419425 8 C s
155 -8.274593 6 C s 97 7.504440 4 C s
322 -6.753681 12 H s 184 -4.221360 7 C s
158 4.111792 6 C pz 43 -4.069358 2 N s
156 3.807337 6 C px 128 3.627924 5 C py
Vector 144 Occ=0.000000D+00 E= 8.903143D-01
MO Center= 6.5D-01, 2.8D-01, 6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.726858 8 C px 220 1.714925 8 C pz
189 1.642949 7 C px 191 -1.467556 7 C pz
278 -1.438690 10 N pz 276 1.420872 10 N px
160 -1.079795 6 C px 127 -0.755786 5 C px
133 -0.701127 5 C pz 162 0.645187 6 C pz
Vector 145 Occ=0.000000D+00 E= 8.926797D-01
MO Center= 1.0D-01, 4.3D-01, 5.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.714980 6 C s 126 -15.821560 5 C s
184 -13.631143 7 C s 242 10.926437 9 C s
213 4.625898 8 C s 215 4.614132 8 C py
185 4.106602 7 C px 187 4.003588 7 C pz
156 -3.802992 6 C px 158 -3.744255 6 C pz
Vector 146 Occ=0.000000D+00 E= 8.994484D-01
MO Center= -1.2D-01, 4.8D-01, -1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.020924 4 C px 104 -0.994493 4 C pz
44 -0.871160 2 N px 46 0.847533 2 N pz
40 0.626418 2 N px 42 -0.604464 2 N pz
127 -0.542855 5 C px 156 0.535231 6 C px
129 0.522087 5 C pz 158 -0.520749 6 C pz
Vector 147 Occ=0.000000D+00 E= 9.186042D-01
MO Center= 6.5D-01, 5.2D-02, 6.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.861478 8 C pz 214 0.787139 8 C px
272 -0.557738 10 N px 187 0.554931 7 C pz
185 -0.543321 7 C px 274 0.544636 10 N pz
112 0.491698 4 C dxy 327 -0.453719 12 H px
115 -0.439282 4 C dyz 329 0.429109 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.247497D-01
MO Center= -2.6D-02, 2.1D-01, -4.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.777824 9 C s 97 -19.349324 4 C s
213 -18.861654 8 C s 155 -18.364245 6 C s
126 15.486503 5 C s 184 13.665067 7 C s
271 6.554890 10 N s 244 5.000946 9 C py
304 -4.949106 11 O s 39 4.296015 2 N s
Vector 149 Occ=0.000000D+00 E= 9.443942D-01
MO Center= 3.2D-01, -6.7D-01, 4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.095428 8 C px 220 -1.952001 8 C pz
276 -1.642359 10 N px 278 1.621410 10 N pz
272 1.165708 10 N px 274 -1.142429 10 N pz
189 -0.933515 7 C px 191 0.899165 7 C pz
249 0.898412 9 C pz 247 -0.787829 9 C px
Vector 150 Occ=0.000000D+00 E= 9.469849D-01
MO Center= -3.0D-02, 7.2D-01, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.833473 5 C s 97 -10.193570 4 C s
99 -10.087014 4 C py 130 8.923437 5 C s
159 -8.012318 6 C s 101 6.887604 4 C s
184 6.768879 7 C s 128 -6.527669 5 C py
188 -6.548968 7 C s 131 6.043841 5 C px
Vector 151 Occ=0.000000D+00 E= 9.691299D-01
MO Center= -6.5D-01, 5.9D-01, -8.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.364961 9 C s 213 -3.901317 8 C s
99 3.341365 4 C py 186 -2.689412 7 C py
184 2.226382 7 C s 215 -2.138416 8 C py
104 -1.982748 4 C pz 97 -1.726725 4 C s
127 1.663355 5 C px 44 -1.654191 2 N px
Vector 152 Occ=0.000000D+00 E= 9.691898D-01
MO Center= -2.4D-01, 5.0D-01, -2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -14.864806 9 C s 213 13.540476 8 C s
99 -11.405542 4 C py 186 9.397800 7 C py
184 -8.157199 7 C s 215 7.861038 8 C py
97 6.220197 4 C s 244 -5.620316 9 C py
129 -4.369357 5 C pz 127 -4.025547 5 C px
Vector 153 Occ=0.000000D+00 E= 9.820055D-01
MO Center= 1.2D-01, -3.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.617471 8 C px 220 -1.473408 8 C pz
102 -1.342652 4 C px 104 1.308360 4 C pz
276 -1.257100 10 N px 278 1.143250 10 N pz
44 1.122670 2 N px 46 -1.099646 2 N pz
272 0.940986 10 N px 274 -0.886391 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.006724D+00
MO Center= -2.8D-01, 4.2D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.878723 8 C s 242 -8.525101 9 C s
43 6.809681 2 N s 184 6.399959 7 C s
372 -6.282893 14 O s 72 -5.331602 3 O s
130 5.018738 5 C s 248 -4.674265 9 C py
185 4.172245 7 C px 187 4.179119 7 C pz
Vector 155 Occ=0.000000D+00 E= 1.029874D+00
MO Center= 4.7D-01, 7.0D-02, 4.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -13.391890 7 C py 155 12.837999 6 C s
97 8.370526 4 C s 215 -7.891282 8 C py
242 -6.782867 9 C s 157 -6.576940 6 C py
214 -6.462700 8 C px 275 6.284509 10 N s
216 -6.098231 8 C pz 128 5.629276 5 C py
Vector 156 Occ=0.000000D+00 E= 1.034911D+00
MO Center= 5.5D-01, -1.0D-01, 5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.644496 10 N s 39 5.069343 2 N s
97 -4.543553 4 C s 159 4.147896 6 C s
190 4.122198 7 C py 130 -3.890501 5 C s
343 -3.768512 13 O s 242 -3.735443 9 C s
133 -3.306263 5 C pz 188 3.297424 7 C s
Vector 157 Occ=0.000000D+00 E= 1.049644D+00
MO Center= 2.1D-01, -3.4D-01, 2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.195737 8 C s 271 -9.365512 10 N s
155 -8.758659 6 C s 186 7.532978 7 C py
39 -6.380684 2 N s 372 6.406160 14 O s
130 6.369429 5 C s 216 6.021399 8 C pz
97 5.980473 4 C s 242 5.757395 9 C s
Vector 158 Occ=0.000000D+00 E= 1.064272D+00
MO Center= -2.5D-01, 2.8D-01, -2.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.246650 8 C s 97 -7.438210 4 C s
43 -6.165027 2 N s 39 5.892201 2 N s
271 -4.998459 10 N s 372 -4.764404 14 O s
275 3.579876 10 N s 128 -3.389481 5 C py
186 3.314318 7 C py 130 -3.288886 5 C s
Vector 159 Occ=0.000000D+00 E= 1.109761D+00
MO Center= 3.6D-03, -3.4D-01, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.419328 9 C px 98 -1.226333 4 C px
245 -1.182194 9 C pz 100 0.968845 4 C pz
129 -0.532665 5 C pz 249 0.487824 9 C pz
405 -0.483676 16 H px 216 0.476084 8 C pz
127 0.455504 5 C px 247 -0.456739 9 C px
Vector 160 Occ=0.000000D+00 E= 1.113371D+00
MO Center= 2.6D-01, 3.5D-01, 2.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.283103 8 C s 184 -7.831577 7 C s
155 5.773552 6 C s 187 5.082920 7 C pz
185 4.501628 7 C px 99 3.790715 4 C py
245 -3.357488 9 C pz 186 -3.208703 7 C py
243 -3.135055 9 C px 157 -2.981008 6 C py
Vector 161 Occ=0.000000D+00 E= 1.134841D+00
MO Center= -4.1D-01, 6.0D-01, -5.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.085652 5 C px 129 -0.962659 5 C pz
214 0.704867 8 C px 216 -0.682300 8 C pz
98 -0.664531 4 C px 112 -0.487877 4 C dxy
115 0.489959 4 C dyz 395 -0.488687 15 H px
100 0.470299 4 C pz 397 0.455843 15 H pz
Vector 162 Occ=0.000000D+00 E= 1.144824D+00
MO Center= -1.3D-01, 2.3D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.237728 5 C s 155 -15.759020 6 C s
213 -9.603103 8 C s 97 -9.550669 4 C s
184 9.132981 7 C s 100 -8.411512 4 C pz
98 -7.966400 4 C px 242 7.735736 9 C s
43 -5.782139 2 N s 39 -5.468431 2 N s
Vector 163 Occ=0.000000D+00 E= 1.159166D+00
MO Center= 2.6D-01, -3.9D-01, 3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.962451 4 C px 243 -0.876397 9 C px
155 0.672282 6 C s 199 0.650984 7 C dxy
202 -0.646748 7 C dyz 245 0.647094 9 C pz
242 -0.635077 9 C s 405 0.627976 16 H px
301 0.606986 11 O px 407 -0.596311 16 H pz
Vector 164 Occ=0.000000D+00 E= 1.168027D+00
MO Center= 6.4D-01, -4.8D-01, 7.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -19.797371 9 C s 155 19.050724 6 C s
184 -17.788909 7 C s 215 16.200483 8 C py
126 -12.561246 5 C s 97 12.128818 4 C s
213 10.817736 8 C s 244 -9.985861 9 C py
271 8.283439 10 N s 187 7.014748 7 C pz
Vector 165 Occ=0.000000D+00 E= 1.174798D+00
MO Center= 5.3D-01, -1.1D+00, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.324086 10 N s 159 14.902397 6 C s
184 12.572317 7 C s 155 -11.187768 6 C s
130 -11.000650 5 C s 275 -10.694945 10 N s
101 -9.789648 4 C s 242 9.821897 9 C s
133 -9.177460 5 C pz 131 -8.889284 5 C px
Vector 166 Occ=0.000000D+00 E= 1.176826D+00
MO Center= -2.9D-01, -9.3D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -1.010052 10 N s 159 0.995846 6 C s
340 0.844078 13 O px 133 -0.753597 5 C pz
184 0.749794 7 C s 130 -0.739705 5 C s
275 -0.700540 10 N s 101 -0.657952 4 C s
342 -0.628350 13 O pz 301 -0.604351 11 O px
Vector 167 Occ=0.000000D+00 E= 1.185034D+00
MO Center= -9.3D-01, 1.2D-01, -1.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.676133 5 C s 69 0.670572 3 O px
71 -0.642649 3 O pz 13 0.621369 1 O pz
39 -0.613870 2 N s 11 -0.595202 1 O px
129 0.569678 5 C pz 261 -0.560012 9 C dzz
155 -0.543520 6 C s 100 -0.481431 4 C pz
Vector 168 Occ=0.000000D+00 E= 1.186751D+00
MO Center= 2.1D-01, 2.2D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.870246 2 N s 126 -14.419562 5 C s
155 11.000352 6 C s 100 8.231850 4 C pz
98 7.670827 4 C px 242 -7.034868 9 C s
129 -6.344977 5 C pz 213 5.953173 8 C s
127 -5.662168 5 C px 372 4.673797 14 O s
Vector 169 Occ=0.000000D+00 E= 1.197139D+00
MO Center= -1.6D+00, 5.7D-01, -1.7D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.357504 6 C s 130 14.434897 5 C s
188 -12.827132 7 C s 101 11.772929 4 C s
133 11.757403 5 C pz 131 11.510234 5 C px
43 -9.201045 2 N s 162 8.262855 6 C pz
72 7.704202 3 O s 160 7.347053 6 C px
Vector 170 Occ=0.000000D+00 E= 1.205675D+00
MO Center= -5.5D-01, -6.1D-01, -5.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.076963 8 C px 220 -1.077664 8 C pz
247 -0.949235 9 C px 249 0.897559 9 C pz
340 -0.836685 13 O px 276 -0.803568 10 N px
342 0.782169 13 O pz 278 0.751102 10 N pz
344 0.727543 13 O px 346 -0.693376 13 O pz
Vector 171 Occ=0.000000D+00 E= 1.217235D+00
MO Center= -5.7D-02, 1.4D-01, -7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.368387 4 C s 155 10.695442 6 C s
159 9.199194 6 C s 126 -8.657061 5 C s
130 -7.826688 5 C s 184 -7.777608 7 C s
133 -6.867370 5 C pz 131 -6.562665 5 C px
101 -6.357762 4 C s 188 6.188143 7 C s
Vector 172 Occ=0.000000D+00 E= 1.217557D+00
MO Center= -1.7D+00, 7.9D-01, -1.9D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.721951 2 N px 46 -1.620728 2 N pz
11 1.116266 1 O px 15 -1.090481 1 O px
13 -1.043326 1 O pz 17 1.018480 1 O pz
69 0.863281 3 O px 73 -0.867535 3 O px
75 0.827627 3 O pz 71 -0.813270 3 O pz
Vector 173 Occ=0.000000D+00 E= 1.224414D+00
MO Center= 1.2D+00, -1.6D+00, 1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.500373 10 N px 278 -1.392175 10 N pz
301 1.160136 11 O px 303 -1.074155 11 O pz
305 -1.010473 11 O px 307 0.946739 11 O pz
340 0.810777 13 O px 344 -0.776405 13 O px
342 -0.768518 13 O pz 346 0.748598 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.240128D+00
MO Center= 4.4D-01, -3.8D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.514620 4 C s 242 -10.405553 9 C s
213 10.170577 8 C s 126 -9.377679 5 C s
275 8.852636 10 N s 343 -8.554454 13 O s
100 6.565100 4 C pz 98 6.398722 4 C px
128 5.824906 5 C py 39 5.643613 2 N s
Vector 175 Occ=0.000000D+00 E= 1.256013D+00
MO Center= -2.7D-01, -2.2D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.537356 3 O s 43 11.129315 2 N s
242 -8.612967 9 C s 275 -8.259851 10 N s
343 7.675335 13 O s 155 7.588195 6 C s
97 6.857809 4 C s 126 -6.314354 5 C s
45 -6.096627 2 N py 300 -4.637757 11 O s
Vector 176 Occ=0.000000D+00 E= 1.260861D+00
MO Center= -1.0D-01, -6.3D-01, -5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.116731 9 C s 97 -17.020056 4 C s
155 -12.674430 6 C s 126 11.888854 5 C s
100 -8.304003 4 C pz 213 -8.282130 8 C s
244 8.219998 9 C py 98 -7.652133 4 C px
304 -6.984144 11 O s 184 6.919199 7 C s
Vector 177 Occ=0.000000D+00 E= 1.264517D+00
MO Center= 1.7D+00, 6.0D-01, 1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.265702 7 C px 191 -2.112758 7 C pz
218 -1.891301 8 C px 220 1.793879 8 C pz
369 1.581486 14 O px 371 -1.398623 14 O pz
373 -1.235245 14 O px 375 1.169122 14 O pz
102 -1.106237 4 C px 160 -1.103558 6 C px
Vector 178 Occ=0.000000D+00 E= 1.270430D+00
MO Center= 4.7D-01, 6.4D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.870005 8 C s 155 14.757240 6 C s
184 -13.298632 7 C s 242 -12.856528 9 C s
215 9.016785 8 C py 159 -6.470296 6 C s
126 -6.417525 5 C s 130 5.862619 5 C s
244 -5.864534 9 C py 97 5.248335 4 C s
Vector 179 Occ=0.000000D+00 E= 1.277308D+00
MO Center= -4.9D-01, 6.9D-01, -5.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.266496 4 C px 104 -1.132862 4 C pz
141 -0.908464 5 C dxy 44 -0.900759 2 N px
100 0.891817 4 C pz 247 -0.828552 9 C px
46 0.817622 2 N pz 40 0.809538 2 N px
98 -0.810431 4 C px 144 0.812252 5 C dyz
Vector 180 Occ=0.000000D+00 E= 1.282615D+00
MO Center= -5.0D-01, -1.7D-01, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.739098 1 O s 304 -14.684101 11 O s
43 -12.584259 2 N s 343 8.577355 13 O s
45 -7.955971 2 N py 39 -7.602544 2 N s
278 6.995334 10 N pz 276 6.951691 10 N px
155 -6.830081 6 C s 275 6.678965 10 N s
Vector 181 Occ=0.000000D+00 E= 1.300155D+00
MO Center= 8.5D-02, 7.7D-02, 8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.251581 8 C s 159 8.319919 6 C s
343 7.558229 13 O s 184 -7.282716 7 C s
186 6.982513 7 C py 130 -6.873626 5 C s
242 -6.522153 9 C s 245 -6.159965 9 C pz
243 -5.838566 9 C px 14 -5.637203 1 O s
Vector 182 Occ=0.000000D+00 E= 1.306590D+00
MO Center= -1.2D-01, 4.6D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.405971 9 C s 126 -9.066147 5 C s
155 -8.333280 6 C s 72 -7.022125 3 O s
184 -6.975471 7 C s 99 5.999313 4 C py
213 5.151916 8 C s 43 4.786474 2 N s
45 -4.376682 2 N py 130 4.140122 5 C s
Vector 183 Occ=0.000000D+00 E= 1.319740D+00
MO Center= 1.3D-01, -3.8D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.869690 8 C px 220 -1.778412 8 C pz
189 -1.449459 7 C px 247 -1.441223 9 C px
102 1.395913 4 C px 191 1.388117 7 C pz
104 -1.342542 4 C pz 249 1.346695 9 C pz
216 1.205771 8 C pz 214 -1.197269 8 C px
Vector 184 Occ=0.000000D+00 E= 1.325452D+00
MO Center= 4.0D-02, 2.8D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.460524 9 C s 130 9.075157 5 C s
97 -8.387871 4 C s 213 -8.250537 8 C s
159 -7.731523 6 C s 343 -7.759603 13 O s
72 -7.087017 3 O s 14 6.826303 1 O s
45 -6.547613 2 N py 244 6.433676 9 C py
Vector 185 Occ=0.000000D+00 E= 1.337724D+00
MO Center= 5.6D-02, -4.3D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 19.892232 9 C s 275 -16.068090 10 N s
97 -14.423057 4 C s 304 11.454459 11 O s
244 9.657402 9 C py 14 9.179607 1 O s
184 9.224400 7 C s 271 -8.817856 10 N s
43 -8.434919 2 N s 99 8.323484 4 C py
Vector 186 Occ=0.000000D+00 E= 1.348779D+00
MO Center= 8.3D-02, -3.6D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.141602 9 C s 275 -10.424138 10 N s
43 -10.087532 2 N s 343 8.598812 13 O s
14 6.598190 1 O s 184 6.382272 7 C s
215 -6.064061 8 C py 213 -5.974973 8 C s
10 -5.779122 1 O s 339 -4.841293 13 O s
Vector 187 Occ=0.000000D+00 E= 1.356183D+00
MO Center= 1.1D-01, -5.5D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.854605 2 N s 184 14.192236 7 C s
130 -13.447169 5 C s 159 12.949087 6 C s
304 -11.793247 11 O s 343 11.734355 13 O s
72 -11.268026 3 O s 101 -11.213649 4 C s
99 11.092300 4 C py 131 -10.358178 5 C px
Vector 188 Occ=0.000000D+00 E= 1.386319D+00
MO Center= -1.5D-01, -2.0D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.874633 3 O s 159 -8.719860 6 C s
14 -8.592359 1 O s 45 8.335280 2 N py
101 6.898695 4 C s 97 6.800900 4 C s
188 -6.650255 7 C s 130 6.252988 5 C s
131 6.272949 5 C px 133 6.190913 5 C pz
Vector 189 Occ=0.000000D+00 E= 1.395167D+00
MO Center= 2.3D-01, 8.0D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.072304 6 C dxx 174 -1.069392 6 C dzz
261 -0.817200 9 C dzz 256 0.769056 9 C dxx
257 -0.755013 9 C dxy 127 0.728901 5 C px
216 0.657266 8 C pz 140 0.644751 5 C dxx
227 0.635621 8 C dxx 129 -0.629806 5 C pz
Vector 190 Occ=0.000000D+00 E= 1.403161D+00
MO Center= 6.1D-01, -3.6D-01, 6.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.001778 10 N s 304 -10.582754 11 O s
213 -8.880881 8 C s 242 8.706179 9 C s
130 -8.432459 5 C s 219 8.152124 8 C py
99 7.118510 4 C py 184 -6.725827 7 C s
188 6.324526 7 C s 101 -6.122626 4 C s
Vector 191 Occ=0.000000D+00 E= 1.410677D+00
MO Center= -1.4D-01, -2.9D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.957085 10 N s 339 6.487697 13 O s
155 5.620219 6 C s 97 -5.536598 4 C s
43 5.303463 2 N s 68 5.277499 3 O s
343 -5.052001 13 O s 72 -4.858247 3 O s
213 -4.300626 8 C s 271 -3.544843 10 N s
Vector 192 Occ=0.000000D+00 E= 1.416220D+00
MO Center= 1.0D-01, 6.7D-01, 4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.972884 6 C s 159 9.203160 6 C s
304 -9.182719 11 O s 343 8.781469 13 O s
130 -8.359151 5 C s 101 -7.347638 4 C s
126 -7.381851 5 C s 242 -6.818462 9 C s
133 -6.661640 5 C pz 131 -6.545627 5 C px
Vector 193 Occ=0.000000D+00 E= 1.427955D+00
MO Center= -2.7D-01, -1.3D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.836782 1 O s 304 10.122160 11 O s
343 -9.978039 13 O s 300 -8.312792 11 O s
45 -7.738326 2 N py 10 -7.356119 1 O s
43 -6.605841 2 N s 155 -6.294061 6 C s
339 5.872469 13 O s 72 -5.024630 3 O s
Vector 194 Occ=0.000000D+00 E= 1.431691D+00
MO Center= 6.1D-02, 9.0D-01, -2.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.424430 6 C dxy 173 -1.411758 6 C dyz
156 -1.253406 6 C px 158 1.137984 6 C pz
185 1.067308 7 C px 187 -0.971991 7 C pz
141 -0.906780 5 C dxy 260 0.812106 9 C dyz
144 0.758367 5 C dyz 257 -0.746651 9 C dxy
Vector 195 Occ=0.000000D+00 E= 1.436771D+00
MO Center= -1.7D-01, 1.1D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.607213 2 N s 159 9.428387 6 C s
304 9.436698 11 O s 184 9.146588 7 C s
72 -7.746714 3 O s 104 7.459817 4 C pz
133 -7.411823 5 C pz 68 7.353911 3 O s
130 -7.336482 5 C s 131 -7.183763 5 C px
Vector 196 Occ=0.000000D+00 E= 1.451910D+00
MO Center= -9.1D-01, 8.1D-02, -9.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.406989 3 O s 126 -8.971712 5 C s
45 8.880919 2 N py 68 -7.477260 3 O s
343 -7.273881 13 O s 159 -6.377084 6 C s
43 -6.080838 2 N s 101 5.834884 4 C s
155 5.759965 6 C s 14 -5.613863 1 O s
Vector 197 Occ=0.000000D+00 E= 1.464553D+00
MO Center= -3.7D-01, 4.4D-02, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.344786 9 C s 213 10.132090 8 C s
275 -9.175237 10 N s 184 -8.240455 7 C s
14 -8.104441 1 O s 10 6.780196 1 O s
304 6.613467 11 O s 45 6.301856 2 N py
155 -6.277092 6 C s 186 6.022198 7 C py
Vector 198 Occ=0.000000D+00 E= 1.465017D+00
MO Center= 1.1D-01, 4.1D-02, -8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.534644 9 C s 213 5.500897 8 C s
275 -4.926454 10 N s 184 -4.325697 7 C s
14 -4.267828 1 O s 10 3.598010 1 O s
304 3.568965 11 O s 155 -3.358301 6 C s
45 3.332704 2 N py 186 3.176711 7 C py
Vector 199 Occ=0.000000D+00 E= 1.480225D+00
MO Center= -2.8D-01, 7.3D-01, -3.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.490051 6 C s 213 7.170373 8 C s
368 -6.221169 14 O s 216 -4.480160 8 C pz
275 -4.416344 10 N s 99 4.160610 4 C py
214 -4.128006 8 C px 159 4.030336 6 C s
130 -3.969055 5 C s 97 -3.893438 4 C s
Vector 200 Occ=0.000000D+00 E= 1.500330D+00
MO Center= 9.2D-02, -3.2D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.249212 8 C dxy 231 -1.090785 8 C dyz
141 -0.873782 5 C dxy 144 0.741484 5 C dyz
272 0.722660 10 N px 276 -0.723724 10 N px
111 -0.589646 4 C dxx 116 0.573446 4 C dzz
257 -0.569641 9 C dxy 104 0.555938 4 C pz
Vector 201 Occ=0.000000D+00 E= 1.506248D+00
MO Center= 4.0D-02, -2.3D-01, 6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.944440 7 C s 215 -9.838802 8 C py
126 -9.721386 5 C s 99 9.538332 4 C py
186 -8.713167 7 C py 214 -8.602442 8 C px
216 -8.184768 8 C pz 155 7.730453 6 C s
68 -7.358119 3 O s 245 -7.365161 9 C pz
Vector 202 Occ=0.000000D+00 E= 1.531299D+00
MO Center= 2.8D-01, 4.4D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.950533 4 C s 213 -17.941170 8 C s
184 10.577833 7 C s 126 -10.415472 5 C s
242 -6.096028 9 C s 343 -6.048987 13 O s
300 -5.659916 11 O s 304 4.779284 11 O s
244 -4.751651 9 C py 43 -4.570805 2 N s
Vector 203 Occ=0.000000D+00 E= 1.537740D+00
MO Center= 3.5D-01, 8.9D-01, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.942827 9 C s 99 14.181598 4 C py
126 -8.181913 5 C s 244 7.448192 9 C py
159 7.396732 6 C s 130 -7.131174 5 C s
127 6.007524 5 C px 129 5.864472 5 C pz
128 5.548480 5 C py 101 -4.399602 4 C s
Vector 204 Occ=0.000000D+00 E= 1.553259D+00
MO Center= 1.4D-01, 9.7D-01, 5.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.144823 9 C s 97 -17.270376 4 C s
99 12.950939 4 C py 244 11.070665 9 C py
155 10.985747 6 C s 213 -10.638007 8 C s
184 -9.240870 7 C s 215 -7.105066 8 C py
43 6.049448 2 N s 372 5.560755 14 O s
Vector 205 Occ=0.000000D+00 E= 1.554897D+00
MO Center= 1.8D-01, 2.2D-01, 1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -19.021484 9 C s 213 17.667397 8 C s
214 -12.911923 8 C px 216 -12.822506 8 C pz
245 -11.584981 9 C pz 186 -10.954684 7 C py
243 -10.859118 9 C px 215 -9.389759 8 C py
97 7.395940 4 C s 99 5.325386 4 C py
Vector 206 Occ=0.000000D+00 E= 1.580908D+00
MO Center= 4.7D-01, 1.1D-01, 4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.175737 9 C s 126 -13.918111 5 C s
213 -13.655766 8 C s 271 -10.889768 10 N s
97 8.299640 4 C s 99 7.981253 4 C py
216 7.969808 8 C pz 300 7.254634 11 O s
215 -7.198156 8 C py 214 6.843579 8 C px
Vector 207 Occ=0.000000D+00 E= 1.605125D+00
MO Center= 9.9D-01, 2.4D-01, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.037046 4 C s 242 -14.132812 9 C s
126 -9.945223 5 C s 184 7.966643 7 C s
186 -7.126372 7 C py 322 -6.396407 12 H s
128 6.356389 5 C py 99 5.863626 4 C py
215 -5.575516 8 C py 214 -5.319597 8 C px
Vector 208 Occ=0.000000D+00 E= 1.621008D+00
MO Center= -6.3D-01, 1.6D-01, -6.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.393569 9 C dxy 260 -1.378570 9 C dyz
116 1.017335 4 C dzz 213 -0.891463 8 C s
141 -0.866596 5 C dxy 111 -0.805698 4 C dxx
158 0.793366 6 C pz 97 -0.763109 4 C s
228 -0.760928 8 C dxy 145 -0.754510 5 C dzz
Vector 209 Occ=0.000000D+00 E= 1.624001D+00
MO Center= 2.1D-01, 5.4D-01, 1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.485292 8 C s 97 17.755276 4 C s
184 -15.385620 7 C s 242 -11.796565 9 C s
155 8.089827 6 C s 215 8.027502 8 C py
186 7.376604 7 C py 244 -7.388439 9 C py
39 -6.818547 2 N s 99 -5.615732 4 C py
Vector 210 Occ=0.000000D+00 E= 1.633428D+00
MO Center= 1.1D-01, -9.8D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.777421 4 C dyz 112 0.763365 4 C dxy
144 -0.653766 5 C dyz 141 0.615800 5 C dxy
261 0.557809 9 C dzz 256 -0.525771 9 C dxx
358 0.503061 13 O dzz 353 -0.494111 13 O dxx
315 -0.471293 11 O dxy 318 0.473432 11 O dyz
Vector 211 Occ=0.000000D+00 E= 1.645559D+00
MO Center= -1.4D+00, 3.6D-01, -1.6D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.688397 4 C dxy 115 -0.632359 4 C dyz
28 0.560644 1 O dyz 83 -0.539266 3 O dxy
25 -0.515095 1 O dxy 24 -0.465994 1 O dxx
140 0.453698 5 C dxx 86 0.444338 3 O dyz
155 0.428747 6 C s 29 0.411294 1 O dzz
Vector 212 Occ=0.000000D+00 E= 1.653760D+00
MO Center= 1.9D-01, 1.1D+00, 1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.508529 6 C s 126 -14.719646 5 C s
184 -14.424135 7 C s 97 8.526499 4 C s
159 -8.371584 6 C s 130 6.916404 5 C s
101 6.288693 4 C s 190 -5.639678 7 C py
103 5.395560 4 C py 133 5.403617 5 C pz
Vector 213 Occ=0.000000D+00 E= 1.661090D+00
MO Center= 1.7D-03, -1.4D-01, 1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 23.220185 9 C s 213 -21.707697 8 C s
184 20.819181 7 C s 97 -17.260784 4 C s
155 -15.525358 6 C s 126 13.030556 5 C s
275 7.120474 10 N s 215 -4.599021 8 C py
43 4.396023 2 N s 100 -4.366130 4 C pz
Vector 214 Occ=0.000000D+00 E= 1.687959D+00
MO Center= -1.3D-01, 4.3D-01, -1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.714687 5 C s 155 -17.065420 6 C s
242 10.486989 9 C s 216 9.175603 8 C pz
214 8.756898 8 C px 213 -8.694293 8 C s
245 7.725170 9 C pz 243 7.219624 9 C px
186 6.508108 7 C py 97 -6.279352 4 C s
Vector 215 Occ=0.000000D+00 E= 1.723728D+00
MO Center= -7.7D-01, 2.8D-01, -8.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.411357 2 N s 271 -6.549649 10 N s
100 4.882517 4 C pz 98 4.761268 4 C px
128 4.025329 5 C py 390 -3.647282 15 H s
215 -3.189990 8 C py 368 3.064092 14 O s
132 3.042636 5 C py 42 2.688191 2 N pz
Vector 216 Occ=0.000000D+00 E= 1.731192D+00
MO Center= 4.4D-01, -5.5D-01, 5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.218948 7 C dxy 112 1.167713 4 C dxy
202 1.135202 7 C dyz 115 -1.121708 4 C dyz
227 -0.984758 8 C dxx 232 0.987750 8 C dzz
144 -0.920247 5 C dyz 170 -0.868629 6 C dxy
141 0.839688 5 C dxy 174 -0.833048 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.757294D+00
MO Center= 1.6D-02, 4.0D-01, -2.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.173809 7 C s 215 -7.019382 8 C py
128 5.063476 5 C py 271 -4.882397 10 N s
99 4.586771 4 C py 186 -3.889130 7 C py
159 3.572910 6 C s 133 -3.551504 5 C pz
244 3.260952 9 C py 131 -3.240501 5 C px
Vector 218 Occ=0.000000D+00 E= 1.769880D+00
MO Center= 1.0D-01, -5.5D-02, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.020964 10 N s 159 4.892334 6 C s
213 3.734769 8 C s 188 3.633485 7 C s
130 -3.578716 5 C s 339 -3.305568 13 O s
99 3.211607 4 C py 133 -2.984928 5 C pz
131 -2.936921 5 C px 101 -2.838037 4 C s
Vector 219 Occ=0.000000D+00 E= 1.773712D+00
MO Center= 3.7D-01, 1.1D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.813378 9 C s 213 -6.781189 8 C s
271 5.346405 10 N s 214 4.833608 8 C px
39 4.764830 2 N s 216 4.712828 8 C pz
339 -4.651968 13 O s 130 4.588719 5 C s
215 4.498170 8 C py 159 -4.186187 6 C s
Vector 220 Occ=0.000000D+00 E= 1.822589D+00
MO Center= -1.3D+00, 4.0D-01, -1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.169158 4 C dzz 111 1.146849 4 C dxx
257 -1.035494 9 C dxy 260 1.025537 9 C dyz
40 0.926219 2 N px 42 -0.865499 2 N pz
141 0.674076 5 C dxy 228 0.667295 8 C dxy
53 0.612723 2 N dxx 58 -0.606196 2 N dzz
Vector 221 Occ=0.000000D+00 E= 1.846386D+00
MO Center= 6.5D-01, -4.3D-01, 7.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -1.388069 8 C dyz 228 1.379022 8 C dxy
199 1.335430 7 C dxy 202 -1.279788 7 C dyz
112 -1.235763 4 C dxy 115 1.206414 4 C dyz
257 -0.897653 9 C dxy 144 0.769006 5 C dyz
261 -0.740283 9 C dzz 141 -0.714483 5 C dxy
Vector 222 Occ=0.000000D+00 E= 1.864649D+00
MO Center= -2.1D-01, 5.4D-01, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.068127 4 C s 213 -4.822190 8 C s
271 4.743880 10 N s 39 4.659354 2 N s
389 -3.893295 15 H s 42 3.641573 2 N pz
186 -3.622545 7 C py 40 3.287537 2 N px
273 3.127880 10 N py 99 2.981828 4 C py
Vector 223 Occ=0.000000D+00 E= 1.892267D+00
MO Center= -2.8D-01, -2.1D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.019434 7 C s 130 5.031345 5 C s
159 -4.549557 6 C s 215 -4.494914 8 C py
101 3.986866 4 C s 242 3.976513 9 C s
271 -3.782054 10 N s 273 -3.706532 10 N py
188 -3.662578 7 C s 131 3.095273 5 C px
Vector 224 Occ=0.000000D+00 E= 1.915807D+00
MO Center= -2.6D-01, 1.7D-01, -3.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.064980 2 N s 216 6.527789 8 C pz
271 -6.442690 10 N s 100 6.222825 4 C pz
273 -6.053690 10 N py 186 5.732234 7 C py
214 5.664097 8 C px 98 5.512611 4 C px
215 -5.282840 8 C py 184 5.198613 7 C s
Vector 225 Occ=0.000000D+00 E= 1.972558D+00
MO Center= 2.6D-01, 4.6D-02, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.140213 8 C py 186 8.565525 7 C py
99 -5.743786 4 C py 214 4.860269 8 C px
97 -4.587978 4 C s 128 -4.303800 5 C py
216 4.293299 8 C pz 130 4.263156 5 C s
274 -4.057558 10 N pz 242 4.023370 9 C s
Vector 226 Occ=0.000000D+00 E= 1.998655D+00
MO Center= -1.1D+00, 9.7D-02, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.169462 10 N s 99 6.777453 4 C py
41 -5.697069 2 N py 126 -4.986508 5 C s
39 4.573586 2 N s 68 -4.271476 3 O s
213 -4.096232 8 C s 186 -3.773438 7 C py
273 3.724351 10 N py 216 -3.613818 8 C pz
Vector 227 Occ=0.000000D+00 E= 2.021954D+00
MO Center= -1.2D+00, -6.2D-02, -1.2D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.744950 2 N s 242 -10.858549 9 C s
271 6.078924 10 N s 43 -4.875494 2 N s
216 -4.687068 8 C pz 214 -4.602241 8 C px
41 4.413103 2 N py 99 -4.296059 4 C py
155 4.151841 6 C s 10 -3.960310 1 O s
Vector 228 Occ=0.000000D+00 E= 2.041660D+00
MO Center= 4.7D-01, -6.0D-02, 5.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.184436 9 C s 99 8.621465 4 C py
213 -6.503618 8 C s 216 6.322215 8 C pz
97 -6.176074 4 C s 214 5.706039 8 C px
244 5.451922 9 C py 273 -4.886999 10 N py
41 -4.434960 2 N py 39 3.892721 2 N s
Vector 229 Occ=0.000000D+00 E= 2.055612D+00
MO Center= -3.1D-01, -3.4D-01, -2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.592723 10 N s 39 -12.302497 2 N s
242 10.159493 9 C s 213 -7.818187 8 C s
215 6.183172 8 C py 100 -5.707320 4 C pz
98 -5.421763 4 C px 245 4.857799 9 C pz
243 4.610428 9 C px 214 3.775673 8 C px
Vector 230 Occ=0.000000D+00 E= 2.066425D+00
MO Center= 1.5D+00, -1.9D-01, 1.6D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.993349 14 O dyz 383 0.960046 14 O dxy
199 -0.809363 7 C dxy 369 -0.788594 14 O px
371 0.736740 14 O pz 203 -0.716644 7 C dzz
272 0.692441 10 N px 202 0.666732 7 C dyz
198 0.638277 7 C dxx 274 -0.586876 10 N pz
Vector 231 Occ=0.000000D+00 E= 2.076997D+00
MO Center= -2.3D-02, -3.4D-01, 8.2D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.681704 9 C s 271 -12.491077 10 N s
39 11.139058 2 N s 97 -7.784735 4 C s
216 6.204664 8 C pz 99 5.934893 4 C py
244 5.729104 9 C py 214 5.385085 8 C px
215 -5.013883 8 C py 273 -4.219559 10 N py
Vector 232 Occ=0.000000D+00 E= 2.092592D+00
MO Center= 1.7D+00, 1.1D-01, 1.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.920174 14 O dxy 198 -0.792758 7 C dxx
387 0.767425 14 O dzz 203 0.735411 7 C dzz
386 -0.731194 14 O dyz 382 -0.687437 14 O dxx
228 -0.661322 8 C dxy 231 0.619579 8 C dyz
202 0.587519 7 C dyz 278 -0.563469 10 N pz
Vector 233 Occ=0.000000D+00 E= 2.124829D+00
MO Center= -4.6D-01, 4.9D-02, -4.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.658208 10 N s 215 6.310894 8 C py
184 -3.816753 7 C s 213 3.462053 8 C s
187 2.378461 7 C pz 273 2.373395 10 N py
372 -2.380652 14 O s 185 2.355154 7 C px
230 -2.312699 8 C dyy 99 -2.279045 4 C py
Vector 234 Occ=0.000000D+00 E= 2.168146D+00
MO Center= 2.2D-01, 4.9D-02, 2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.361960 10 N s 184 -5.062895 7 C s
201 4.334694 7 C dyy 209 -4.346103 8 C s
238 3.975278 9 C s 130 3.903634 5 C s
114 -3.763897 4 C dyy 144 3.265898 5 C dyz
141 3.071814 5 C dxy 101 3.049908 4 C s
Vector 235 Occ=0.000000D+00 E= 2.189260D+00
MO Center= -2.6D-01, 7.5D-01, -3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.057150 9 C s 39 -5.089725 2 N s
99 4.431265 4 C py 155 -3.582985 6 C s
130 -3.134404 5 C s 271 3.038931 10 N s
201 3.014971 7 C dyy 129 2.797061 5 C pz
100 -2.771970 4 C pz 127 2.667084 5 C px
Vector 236 Occ=0.000000D+00 E= 2.211641D+00
MO Center= -1.7D+00, 4.4D-01, -1.9D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.053305 1 O dxy 83 -1.040475 3 O dxy
86 0.993068 3 O dyz 28 -0.973913 1 O dyz
53 -0.923762 2 N dxx 58 0.925651 2 N dzz
102 0.681236 4 C px 44 -0.653413 2 N px
40 0.634314 2 N px 104 -0.636307 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.236332D+00
MO Center= 9.1D-01, -1.1D+00, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.220204 10 N dxy 228 1.207652 8 C dxy
231 -1.048218 8 C dyz 289 -1.051693 10 N dyz
198 0.842985 7 C dxx 203 -0.828962 7 C dzz
314 -0.620682 11 O dxx 319 0.586937 11 O dzz
290 0.568606 10 N dzz 260 0.559635 9 C dyz
Vector 238 Occ=0.000000D+00 E= 2.255370D+00
MO Center= 1.1D+00, -5.0D-01, 1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.809884 10 N s 215 5.170967 8 C py
372 -4.481862 14 O s 322 2.999754 12 H s
321 -2.950113 12 H s 275 2.682109 10 N s
213 -2.619845 8 C s 259 -2.570209 9 C dyy
185 2.536062 7 C px 187 2.514146 7 C pz
Vector 239 Occ=0.000000D+00 E= 2.298575D+00
MO Center= -3.3D-01, 3.9D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.908663 16 H s 113 7.114756 4 C dxz
259 -6.887466 9 C dyy 257 -5.808943 9 C dxy
43 5.460432 2 N s 260 -5.034027 9 C dyz
116 4.906160 4 C dzz 242 4.729329 9 C s
184 -4.705774 7 C s 97 -4.603569 4 C s
Vector 240 Occ=0.000000D+00 E= 2.351449D+00
MO Center= -5.0D-01, -6.6D-01, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.334819 2 N dxy 57 -1.270834 2 N dyz
354 0.810347 13 O dxy 357 -0.799713 13 O dyz
289 -0.784521 10 N dyz 285 0.763328 10 N dxx
290 -0.713661 10 N dzz 286 0.692617 10 N dxy
86 -0.680502 3 O dyz 83 0.647883 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.375476D+00
MO Center= -4.1D-02, 3.0D-01, -7.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -5.778433 10 N s 39 5.326879 2 N s
231 -3.807935 8 C dyz 228 -3.198222 8 C dxy
399 3.122303 16 H s 200 -3.011291 7 C dxz
273 -2.875194 10 N py 126 -2.593237 5 C s
230 2.582643 8 C dyy 257 -2.547232 9 C dxy
Vector 242 Occ=0.000000D+00 E= 2.396122D+00
MO Center= -3.4D-01, -4.6D-01, -3.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.367304 2 N dxy 57 -1.285704 2 N dyz
112 -1.011878 4 C dxy 115 0.953951 4 C dyz
285 -0.851839 10 N dxx 199 0.833867 7 C dxy
202 -0.819231 7 C dyz 290 0.820343 10 N dzz
354 -0.765743 13 O dxy 357 0.746486 13 O dyz
Vector 243 Occ=0.000000D+00 E= 2.448933D+00
MO Center= 1.2D+00, -6.3D-01, 1.3D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.584516 10 N s 368 -5.299656 14 O s
184 4.795040 7 C s 39 4.626310 2 N s
242 -3.733392 9 C s 275 3.665879 10 N s
304 -3.523714 11 O s 155 3.493119 6 C s
288 -3.454363 10 N dyy 209 3.325504 8 C s
Vector 244 Occ=0.000000D+00 E= 2.490846D+00
MO Center= -5.4D-02, 2.7D-01, -8.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.158585 14 O s 39 -5.223480 2 N s
200 -3.453659 7 C dxz 122 3.403563 5 C s
43 -3.307840 2 N s 230 3.300107 8 C dyy
271 -3.143345 10 N s 114 -3.102047 4 C dyy
143 2.873268 5 C dyy 216 2.865165 8 C pz
Vector 245 Occ=0.000000D+00 E= 2.568422D+00
MO Center= 1.4D+00, -4.2D-01, 1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.152311 11 O s 213 3.322371 8 C s
97 -2.859384 4 C s 231 2.750265 8 C dyz
228 2.687965 8 C dxy 339 2.567852 13 O s
372 -2.543206 14 O s 321 -2.460837 12 H s
215 2.358784 8 C py 271 -2.317212 10 N s
Vector 246 Occ=0.000000D+00 E= 2.614133D+00
MO Center= 9.3D-01, 1.8D-01, 9.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 12.912485 14 O s 201 -4.334145 7 C dyy
321 -4.179797 12 H s 180 -4.037909 7 C s
275 4.001374 10 N s 187 -3.531139 7 C pz
244 -3.203600 9 C py 97 3.098757 4 C s
185 -3.094906 7 C px 151 2.979187 6 C s
Vector 247 Occ=0.000000D+00 E= 2.622426D+00
MO Center= -5.0D-01, -2.2D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.922578 2 N s 10 -5.439864 1 O s
68 -4.192467 3 O s 300 -3.452311 11 O s
271 3.352407 10 N s 339 -3.016083 13 O s
43 -2.904654 2 N s 12 2.735368 1 O py
275 -2.363467 10 N s 70 -2.037787 3 O py
Vector 248 Occ=0.000000D+00 E= 2.644986D+00
MO Center= -3.1D-01, -4.8D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.311084 3 O s 39 5.172751 2 N s
300 4.797420 11 O s 43 -4.637631 2 N s
10 -4.538335 1 O s 271 -4.431247 10 N s
275 3.376203 10 N s 339 2.946540 13 O s
70 -2.719517 3 O py 12 2.252419 1 O py
Vector 249 Occ=0.000000D+00 E= 2.665353D+00
MO Center= 2.4D-03, -1.3D+00, 1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.580257 13 O s 300 -4.703203 11 O s
68 -4.544078 3 O s 41 -4.326624 2 N py
273 4.281317 10 N py 216 -4.256117 8 C pz
214 -4.157774 8 C px 272 3.995904 10 N px
274 3.847636 10 N pz 10 3.553190 1 O s
Vector 250 Occ=0.000000D+00 E= 2.668436D+00
MO Center= -5.3D-01, -7.0D-02, -5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.726038 2 N py 68 6.397423 3 O s
242 -6.204987 9 C s 99 -6.067009 4 C py
10 -5.889716 1 O s 130 -3.955449 5 C s
275 3.870244 10 N s 372 -3.741672 14 O s
215 3.451965 8 C py 188 3.227020 7 C s
Vector 251 Occ=0.000000D+00 E= 2.728435D+00
MO Center= -5.5D-02, -5.5D-01, -5.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.020011 9 C s 339 -6.966593 13 O s
300 6.333103 11 O s 184 -6.164539 7 C s
214 5.631603 8 C px 216 5.528380 8 C pz
272 -5.195509 10 N px 274 -5.176253 10 N pz
215 4.861085 8 C py 186 4.017628 7 C py
Vector 252 Occ=0.000000D+00 E= 2.741382D+00
MO Center= 1.4D-01, 5.9D-01, 9.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.499149 9 C px 210 0.482622 8 C px
181 0.451747 7 C px 94 0.443903 4 C px
183 -0.429695 7 C pz 212 -0.409322 8 C pz
235 -0.406713 9 C px 96 -0.401585 4 C pz
206 -0.402848 8 C px 177 -0.392058 7 C px
Vector 253 Occ=0.000000D+00 E= 2.753427D+00
MO Center= -1.3D-01, 4.2D-01, -1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.670218 10 N s 41 -4.012818 2 N py
115 -3.875979 4 C dyz 112 -3.719762 4 C dxy
399 3.697776 16 H s 68 -3.576769 3 O s
10 2.928488 1 O s 343 -2.855791 13 O s
130 -2.822968 5 C s 231 -2.824436 8 C dyz
Vector 254 Occ=0.000000D+00 E= 2.837721D+00
MO Center= -1.6D+00, 3.7D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.412518 2 N s 39 5.155410 2 N s
213 4.355718 8 C s 126 -4.057950 5 C s
114 -3.695053 4 C dyy 14 -3.574167 1 O s
72 -3.388705 3 O s 155 3.366490 6 C s
271 -3.314501 10 N s 245 -3.128157 9 C pz
Vector 255 Occ=0.000000D+00 E= 2.880516D+00
MO Center= 3.4D-01, -8.5D-04, 3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.124947 9 C s 322 2.925847 12 H s
229 -2.906765 8 C dxz 259 2.850991 9 C dyy
399 -2.841210 16 H s 126 -2.689085 5 C s
115 2.458377 4 C dyz 257 2.261960 9 C dxy
112 2.204039 4 C dxy 273 2.184240 10 N py
Vector 256 Occ=0.000000D+00 E= 2.886851D+00
MO Center= 1.2D+00, -1.4D+00, 1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.858229 14 O s 271 -7.813037 10 N s
242 5.432918 9 C s 275 -4.891015 10 N s
155 -4.586968 6 C s 321 -4.332690 12 H s
186 4.124991 7 C py 304 3.799436 11 O s
97 -3.578677 4 C s 216 3.477666 8 C pz
Vector 257 Occ=0.000000D+00 E= 2.952864D+00
MO Center= -6.1D-02, 1.0D+00, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.915629 5 C px 125 -0.858100 5 C pz
119 -0.669868 5 C px 121 0.629568 5 C pz
210 -0.565362 8 C px 112 -0.531858 4 C dxy
212 0.532023 8 C pz 115 0.505131 4 C dyz
94 0.435310 4 C px 181 -0.427406 7 C px
Vector 258 Occ=0.000000D+00 E= 2.953912D+00
MO Center= -2.9D-01, 5.9D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.909024 4 C px 96 -0.855164 4 C pz
210 -0.661053 8 C px 90 -0.648798 4 C px
212 0.622013 8 C pz 92 0.609598 4 C pz
123 -0.526318 5 C px 125 0.498544 5 C pz
206 0.467657 8 C px 208 -0.439976 8 C pz
Vector 259 Occ=0.000000D+00 E= 2.985138D+00
MO Center= 5.2D-01, 1.4D-01, 5.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.984126 7 C px 183 -0.929185 7 C pz
239 -0.809297 9 C px 241 0.759921 9 C pz
177 -0.690000 7 C px 179 0.651209 7 C pz
235 0.566497 9 C px 237 -0.532471 9 C pz
227 -0.460168 8 C dxx 232 0.441070 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.995130D+00
MO Center= 3.0D-01, 7.7D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.855912 6 C px 154 -0.802721 6 C pz
210 -0.703004 8 C px 212 0.657049 8 C pz
148 -0.630541 6 C px 150 0.592038 6 C pz
239 0.522724 9 C px 94 -0.491836 4 C px
241 -0.494263 9 C pz 199 -0.484266 7 C dxy
Vector 261 Occ=0.000000D+00 E= 3.043127D+00
MO Center= 1.6D+00, -2.8D-02, 1.7D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 -3.632036 12 H s 275 3.564387 10 N s
184 3.391322 7 C s 300 -3.208317 11 O s
368 2.511186 14 O s 219 2.288477 8 C py
321 2.269609 12 H s 159 -2.077259 6 C s
339 2.053289 13 O s 14 1.707159 1 O s
Vector 262 Occ=0.000000D+00 E= 3.133975D+00
MO Center= -3.3D-01, 9.3D-01, -4.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.353044 8 C s 126 5.191740 5 C s
389 4.886903 15 H s 242 -4.313697 9 C s
215 4.193985 8 C py 399 -4.155788 16 H s
244 -4.123565 9 C py 128 -3.789835 5 C py
343 3.721139 13 O s 122 -3.316739 5 C s
Vector 263 Occ=0.000000D+00 E= 3.168912D+00
MO Center= 2.4D-01, 6.3D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.772520 3 O s 45 3.693991 2 N py
213 2.369668 8 C s 242 -2.210439 9 C s
14 -2.198272 1 O s 343 -2.001446 13 O s
249 -1.884898 9 C pz 43 -1.801229 2 N s
276 -1.755431 10 N px 278 -1.763500 10 N pz
Vector 264 Occ=0.000000D+00 E= 3.200200D+00
MO Center= 6.7D-02, 6.5D-01, 8.8D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.602280 9 C dxy 260 -0.588902 9 C dyz
181 0.524397 7 C px 218 -0.526003 8 C px
152 -0.508416 6 C px 220 0.503794 8 C pz
183 -0.495544 7 C pz 102 -0.481935 4 C px
154 0.481449 6 C pz 123 0.478184 5 C px
Vector 265 Occ=0.000000D+00 E= 3.215202D+00
MO Center= 1.3D-01, 6.1D-01, 8.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.515770 4 C dxy 109 -0.491212 4 C dyz
193 0.485833 7 C dxy 112 -0.456905 4 C dxy
196 -0.450305 7 C dyz 115 0.415636 4 C dyz
255 -0.401313 9 C dzz 250 0.379313 9 C dxx
221 -0.374812 8 C dxx 226 0.366713 8 C dzz
Vector 266 Occ=0.000000D+00 E= 3.264313D+00
MO Center= 2.7D-01, 8.9D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.555960 6 C px 154 -0.520621 6 C pz
164 0.404094 6 C dxy 167 -0.404717 6 C dyz
148 -0.389601 6 C px 135 0.387606 5 C dxy
150 0.365614 6 C pz 254 0.367329 9 C dyz
197 -0.359697 7 C dzz 210 0.346742 8 C px
Vector 267 Occ=0.000000D+00 E= 3.268944D+00
MO Center= -3.4D-01, 2.6D-01, -3.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.332378 9 C s 213 -6.187305 8 C s
126 6.060243 5 C s 97 -5.787296 4 C s
43 5.458735 2 N s 184 5.076742 7 C s
72 -3.674991 3 O s 343 -3.418609 13 O s
244 3.290682 9 C py 275 3.167306 10 N s
Vector 268 Occ=0.000000D+00 E= 3.318903D+00
MO Center= 5.8D-01, -1.2D+00, 7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.138065 10 N s 304 -8.361311 11 O s
300 7.142916 11 O s 213 5.694270 8 C s
72 5.291206 3 O s 159 -4.907455 6 C s
339 4.313935 13 O s 68 -4.228681 3 O s
242 -3.639264 9 C s 43 -3.527114 2 N s
Vector 269 Occ=0.000000D+00 E= 3.363470D+00
MO Center= -1.6D-01, -4.1D-02, -1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.487054 2 N s 242 -10.357208 9 C s
14 -6.913889 1 O s 213 6.476358 8 C s
343 6.203504 13 O s 368 -5.696395 14 O s
97 5.634557 4 C s 68 4.805016 3 O s
244 -4.802906 9 C py 159 4.769739 6 C s
Vector 270 Occ=0.000000D+00 E= 3.383429D+00
MO Center= -1.6D+00, 7.7D-01, -1.7D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.045295 1 O s 72 -10.562823 3 O s
10 -10.282404 1 O s 45 -9.249089 2 N py
68 8.244614 3 O s 213 3.844848 8 C s
242 -3.709539 9 C s 368 -3.078597 14 O s
99 -2.649684 4 C py 126 2.656070 5 C s
Vector 271 Occ=0.000000D+00 E= 3.393849D+00
MO Center= 1.2D+00, -1.2D+00, 1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.452213 11 O s 300 -12.213558 11 O s
343 -10.336998 13 O s 339 7.501146 13 O s
278 -7.122388 10 N pz 276 -7.057356 10 N px
368 -5.801631 14 O s 72 4.606984 3 O s
14 -4.385829 1 O s 45 4.364480 2 N py
Vector 272 Occ=0.000000D+00 E= 3.413769D+00
MO Center= -4.2D-01, -4.1D-01, -4.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.063872 13 O s 43 -7.309308 2 N s
72 7.164589 3 O s 339 -6.214606 13 O s
68 -5.717958 3 O s 275 -5.365510 10 N s
97 -4.995824 4 C s 368 -4.331592 14 O s
188 -3.214484 7 C s 126 2.997894 5 C s
Vector 273 Occ=0.000000D+00 E= 3.424843D+00
MO Center= -2.8D-01, 2.9D-01, -3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.048353 9 C s 159 6.865037 6 C s
343 6.377145 13 O s 130 -6.157727 5 C s
339 -5.772424 13 O s 275 -5.611748 10 N s
101 -4.509745 4 C s 131 -3.616222 5 C px
133 -3.629115 5 C pz 14 -3.486128 1 O s
Vector 274 Occ=0.000000D+00 E= 3.440599D+00
MO Center= -1.5D-01, 6.8D-01, -2.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.848191 9 C s 115 0.787173 4 C dyz
251 -0.762323 9 C dxy 254 0.692273 9 C dyz
145 0.643228 5 C dzz 39 0.607765 2 N s
100 0.600533 4 C pz 112 -0.590435 4 C dxy
135 -0.586071 5 C dxy 260 -0.540771 9 C dyz
Vector 275 Occ=0.000000D+00 E= 3.442241D+00
MO Center= -8.8D-03, 5.3D-01, -5.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.163692 9 C s 130 3.592114 5 C s
39 -3.465459 2 N s 159 -3.296358 6 C s
133 3.249797 5 C pz 131 3.073733 5 C px
188 -2.951945 7 C s 101 2.750607 4 C s
343 2.561744 13 O s 14 2.436317 1 O s
Vector 276 Occ=0.000000D+00 E= 3.464023D+00
MO Center= -2.1D-01, 8.0D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.664746 4 C s 43 -5.565736 2 N s
72 3.915914 3 O s 126 -3.932393 5 C s
242 -3.758335 9 C s 159 -3.651631 6 C s
130 3.505539 5 C s 93 -3.330581 4 C s
389 -3.246986 15 H s 101 2.977918 4 C s
Vector 277 Occ=0.000000D+00 E= 3.473892D+00
MO Center= 3.2D-01, 8.6D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.754389 7 C dxy 196 -0.725634 7 C dyz
199 -0.627713 7 C dxy 202 0.598036 7 C dyz
222 -0.495180 8 C dxy 225 0.496597 8 C dyz
228 0.477924 8 C dxy 243 0.473094 9 C px
167 0.467859 6 C dyz 214 -0.461435 8 C px
Vector 278 Occ=0.000000D+00 E= 3.499294D+00
MO Center= 3.8D-01, 6.0D-01, 3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.985197 2 N s 97 -0.680034 4 C s
187 -0.660420 7 C pz 368 0.633570 14 O s
133 -0.620046 5 C pz 216 0.606645 8 C pz
159 0.570812 6 C s 104 0.562085 4 C pz
130 -0.551340 5 C s 14 -0.535804 1 O s
Vector 279 Occ=0.000000D+00 E= 3.501799D+00
MO Center= 6.6D-02, 9.6D-01, -2.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.125747 2 N s 97 -5.080755 4 C s
368 4.499559 14 O s 130 -3.793542 5 C s
159 3.798727 6 C s 14 -3.732759 1 O s
10 3.433293 1 O s 133 -3.342675 5 C pz
131 -3.245307 5 C px 242 3.111121 9 C s
Vector 280 Occ=0.000000D+00 E= 3.532599D+00
MO Center= 1.4D-01, 7.9D-01, 7.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.708758 5 C dxy 138 -0.677406 5 C dyz
141 -0.505232 5 C dxy 144 0.506015 5 C dyz
192 -0.466923 7 C dxx 100 0.453590 4 C pz
228 -0.452392 8 C dxy 222 0.442520 8 C dxy
98 -0.436867 4 C px 197 0.437821 7 C dzz
Vector 281 Occ=0.000000D+00 E= 3.541980D+00
MO Center= 3.0D-01, 3.5D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.513978 9 C s 155 -8.502119 6 C s
275 -5.668854 10 N s 368 4.268966 14 O s
339 -3.883608 13 O s 99 3.623688 4 C py
151 3.167512 6 C s 216 3.146340 8 C pz
229 2.972178 8 C dxz 214 2.925453 8 C px
Vector 282 Occ=0.000000D+00 E= 3.596078D+00
MO Center= -1.2D-01, 2.1D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.174371 9 C s 97 -7.805191 4 C s
213 -5.431570 8 C s 244 4.162749 9 C py
100 -3.466751 4 C pz 238 -3.373484 9 C s
155 -3.304602 6 C s 98 -3.076033 4 C px
126 3.048806 5 C s 72 2.389243 3 O s
Vector 283 Occ=0.000000D+00 E= 3.617694D+00
MO Center= 1.6D-01, 8.5D-01, 8.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.393115 8 C s 275 4.294539 10 N s
126 4.134846 5 C s 130 -3.832675 5 C s
271 3.281615 10 N s 188 3.059262 7 C s
304 -3.024445 11 O s 186 -2.902656 7 C py
43 -2.848359 2 N s 372 -2.861599 14 O s
Vector 284 Occ=0.000000D+00 E= 3.630003D+00
MO Center= 4.9D-01, 8.3D-01, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.212924 6 C s 368 4.652617 14 O s
215 -3.703600 8 C py 186 -3.097585 7 C py
213 -3.025514 8 C s 129 -2.810363 5 C pz
126 -2.738308 5 C s 130 -2.725328 5 C s
14 -2.684096 1 O s 159 2.627892 6 C s
Vector 285 Occ=0.000000D+00 E= 3.659926D+00
MO Center= 6.2D-02, 2.9D-01, 3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -0.744060 4 C dxy 106 0.739040 4 C dxy
115 0.736493 4 C dyz 109 -0.705882 4 C dyz
227 -0.656656 8 C dxx 232 0.643328 8 C dzz
221 0.600999 8 C dxx 226 -0.577406 8 C dzz
245 0.543969 9 C pz 199 -0.496203 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.670825D+00
MO Center= -2.2D-01, 6.9D-01, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.967155 5 C s 99 -6.517811 4 C py
213 -5.026421 8 C s 245 4.251628 9 C pz
243 4.068476 9 C px 39 -3.821931 2 N s
41 3.498472 2 N py 98 -2.963925 4 C px
216 2.811118 8 C pz 214 2.667054 8 C px
Vector 287 Occ=0.000000D+00 E= 3.685321D+00
MO Center= 7.8D-02, 3.7D-01, 4.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.139693 7 C s 99 6.097817 4 C py
215 -5.295481 8 C py 126 -5.221633 5 C s
186 -5.215848 7 C py 214 -4.527826 8 C px
216 -4.311962 8 C pz 244 3.505350 9 C py
245 -3.443269 9 C pz 159 3.017658 6 C s
Vector 288 Occ=0.000000D+00 E= 3.704117D+00
MO Center= 8.4D-01, 4.6D-01, 8.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.372375 10 N s 184 -5.786457 7 C s
97 5.152948 4 C s 213 -4.029810 8 C s
304 -3.535764 11 O s 159 -3.330117 6 C s
300 3.327263 11 O s 214 3.016441 8 C px
216 2.900250 8 C pz 43 -2.623195 2 N s
Vector 289 Occ=0.000000D+00 E= 3.705089D+00
MO Center= 2.7D-01, 8.8D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.846367 6 C dxy 199 -0.735423 7 C dxy
167 -0.708142 6 C dyz 170 -0.702687 6 C dxy
275 0.706115 10 N s 97 0.656325 4 C s
193 0.657139 7 C dxy 184 -0.649852 7 C s
112 -0.613408 4 C dxy 106 0.560384 4 C dxy
Vector 290 Occ=0.000000D+00 E= 3.718885D+00
MO Center= 3.6D-01, 2.9D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.393939 8 C dxy 231 -1.191265 8 C dyz
222 -1.015940 8 C dxy 225 0.903667 8 C dyz
198 0.692999 7 C dxx 203 -0.653324 7 C dzz
141 -0.477843 5 C dxy 192 -0.467103 7 C dxx
111 -0.450956 4 C dxx 116 0.453186 4 C dzz
Vector 291 Occ=0.000000D+00 E= 3.733008D+00
MO Center= -6.1D-02, 8.0D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.898968 9 C dxy 260 -0.773305 9 C dyz
251 -0.630248 9 C dxy 116 0.588573 4 C dzz
111 -0.559877 4 C dxx 254 0.555574 9 C dyz
163 0.502254 6 C dxx 98 -0.484162 4 C px
168 -0.482508 6 C dzz 110 -0.474398 4 C dzz
Vector 292 Occ=0.000000D+00 E= 3.757662D+00
MO Center= 4.8D-01, 6.5D-01, 4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.251332 4 C s 155 13.898608 6 C s
126 -13.808665 5 C s 242 -13.084646 9 C s
213 12.350272 8 C s 184 -12.042023 7 C s
244 -8.207599 9 C py 215 7.091253 8 C py
100 5.203785 4 C pz 98 4.823154 4 C px
Vector 293 Occ=0.000000D+00 E= 3.761115D+00
MO Center= -1.5D-02, 6.8D-01, -8.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.784793 6 C dxy 173 -0.785137 6 C dyz
111 -0.710850 4 C dxx 116 0.695773 4 C dzz
141 -0.697727 5 C dxy 228 -0.681188 8 C dxy
156 -0.655480 6 C px 260 -0.649146 9 C dyz
158 0.595213 6 C pz 167 0.594854 6 C dyz
Vector 294 Occ=0.000000D+00 E= 3.811062D+00
MO Center= 6.3D-02, 6.1D-01, 9.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.840752 4 C s 126 -6.728595 5 C s
155 4.940403 6 C s 128 4.157309 5 C py
186 -2.891319 7 C py 242 -2.646820 9 C s
213 -2.627695 8 C s 98 2.586375 4 C px
100 2.561624 4 C pz 157 -2.439212 6 C py
Vector 295 Occ=0.000000D+00 E= 3.859784D+00
MO Center= 6.4D-01, 1.3D+00, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.519230 6 C s 184 -14.528346 7 C s
213 10.732154 8 C s 126 -8.600897 5 C s
215 6.707830 8 C py 242 -6.196870 9 C s
97 5.779105 4 C s 187 5.306764 7 C pz
185 5.110983 7 C px 157 -4.478063 6 C py
Vector 296 Occ=0.000000D+00 E= 3.871534D+00
MO Center= 8.8D-02, 5.2D-01, 4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.322787 7 C s 126 4.053574 5 C s
242 -3.806391 9 C s 399 3.307164 16 H s
112 2.732528 4 C dxy 115 2.630575 4 C dyz
99 -2.510967 4 C py 258 -2.397853 9 C dxz
41 2.373667 2 N py 275 -2.327404 10 N s
Vector 297 Occ=0.000000D+00 E= 3.874190D+00
MO Center= 3.7D-01, 6.7D-01, 3.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.068621 4 C dxy 115 -0.928389 4 C dyz
199 -0.860763 7 C dxy 202 0.759854 7 C dyz
140 0.676442 5 C dxx 174 -0.673570 6 C dzz
145 -0.619653 5 C dzz 227 -0.604412 8 C dxx
261 0.586086 9 C dzz 106 -0.582770 4 C dxy
Vector 298 Occ=0.000000D+00 E= 3.903983D+00
MO Center= 9.3D-02, -8.3D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.943875 10 N px 270 -0.887507 10 N pz
218 -0.710277 8 C px 264 -0.707380 10 N px
220 0.666670 8 C pz 266 0.664754 10 N pz
36 -0.657790 2 N px 276 0.628969 10 N px
38 0.619209 2 N pz 278 -0.594215 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.914133D+00
MO Center= 3.1D-02, 7.1D-01, -3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.412373 9 C s 213 -5.314632 8 C s
155 -4.946961 6 C s 97 -4.116046 4 C s
99 3.373242 4 C py 184 3.019517 7 C s
144 -2.687961 5 C dyz 141 -2.497206 5 C dxy
186 2.451462 7 C py 202 -2.256721 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.928711D+00
MO Center= -7.9D-01, 2.1D-01, -8.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963127 2 N px 38 -0.902591 2 N pz
260 0.729930 9 C dyz 32 -0.708469 2 N px
257 -0.701012 9 C dxy 34 0.665351 2 N pz
102 -0.636141 4 C px 104 0.608107 4 C pz
100 -0.600522 4 C pz 98 0.592010 4 C px
Vector 301 Occ=0.000000D+00 E= 3.969995D+00
MO Center= 4.1D-01, 4.9D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.148101 8 C s 184 -2.750835 7 C s
201 -2.263239 7 C dyy 97 -2.130366 4 C s
43 2.071398 2 N s 122 2.073309 5 C s
215 1.872920 8 C py 258 1.881415 9 C dxz
142 1.786246 5 C dxz 180 -1.586979 7 C s
Vector 302 Occ=0.000000D+00 E= 3.982757D+00
MO Center= 1.8D+00, -2.5D-02, 2.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.938789 7 C dxy 202 -0.934395 7 C dyz
324 -0.823540 12 H px 218 -0.770100 8 C px
326 0.771859 12 H pz 220 0.751431 8 C pz
189 0.614943 7 C px 191 -0.553106 7 C pz
327 0.542415 12 H px 228 0.515472 8 C dxy
Vector 303 Occ=0.000000D+00 E= 4.059356D+00
MO Center= 9.0D-02, 8.1D-01, 1.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.589092 7 C s 213 -3.680553 8 C s
115 -3.100398 4 C dyz 155 -3.015071 6 C s
242 2.836496 9 C s 142 -2.763025 5 C dxz
112 -2.608531 4 C dxy 202 -2.561461 7 C dyz
97 -2.524436 4 C s 114 2.321395 4 C dyy
Vector 304 Occ=0.000000D+00 E= 4.110308D+00
MO Center= -7.1D-01, -1.3D+00, -6.3D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.836929 16 H px 404 -0.785854 16 H pz
405 -0.764937 16 H px 407 0.718337 16 H pz
257 -0.679813 9 C dxy 260 0.679459 9 C dyz
254 -0.593350 9 C dyz 251 0.589889 9 C dxy
218 -0.353129 8 C px 220 0.322918 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.126799D+00
MO Center= -5.3D-01, 2.4D+00, -7.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.934127 5 C s 213 1.936771 8 C s
97 1.914178 4 C s 155 1.663032 6 C s
184 -1.566996 7 C s 242 -1.279991 9 C s
257 -1.167941 9 C dxy 231 -1.005050 8 C dyz
201 0.980186 7 C dyy 209 -0.928097 8 C s
Vector 306 Occ=0.000000D+00 E= 4.127327D+00
MO Center= -1.4D-01, 5.7D-01, -2.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.699799 4 C s 126 -7.662741 5 C s
213 7.682174 8 C s 155 6.662119 6 C s
184 -6.293652 7 C s 242 -5.192661 9 C s
257 -3.993407 9 C dxy 201 3.873616 7 C dyy
260 -3.737812 9 C dyz 209 -3.664324 8 C s
Vector 307 Occ=0.000000D+00 E= 4.197565D+00
MO Center= 3.7D-01, 4.2D-01, 3.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.790628 9 C s 213 -6.798081 8 C s
216 3.258330 8 C pz 126 -3.168961 5 C s
214 3.048920 8 C px 260 -2.888222 9 C dyz
399 2.853304 16 H s 257 -2.821877 9 C dxy
339 -2.705638 13 O s 122 2.537050 5 C s
Vector 308 Occ=0.000000D+00 E= 4.218256D+00
MO Center= -3.1D-02, 9.4D-02, -4.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.597459 7 C s 213 -5.050342 8 C s
231 3.085577 8 C dyz 228 2.629902 8 C dxy
214 -2.597633 8 C px 186 -2.569466 7 C py
216 -2.579425 8 C pz 113 2.536281 4 C dxz
126 -2.547263 5 C s 273 2.197352 10 N py
Vector 309 Occ=0.000000D+00 E= 4.230121D+00
MO Center= 1.2D-01, 1.1D+00, 2.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.011761 9 C s 389 -5.178944 15 H s
97 -4.414784 4 C s 144 -4.015370 5 C dyz
99 3.868349 4 C py 143 3.507350 5 C dyy
141 -3.260141 5 C dxy 122 2.836934 5 C s
126 -2.604841 5 C s 113 -2.453655 4 C dxz
Vector 310 Occ=0.000000D+00 E= 4.307622D+00
MO Center= 4.4D-01, 4.5D-01, 4.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.442918 9 C s 399 5.440929 16 H s
238 -5.192173 9 C s 155 -5.079203 6 C s
259 -4.853437 9 C dyy 151 3.464697 6 C s
122 -3.259755 5 C s 97 -3.159784 4 C s
201 -2.937505 7 C dyy 113 2.759894 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.341908D+00
MO Center= 5.9D-02, 9.9D-02, 5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.159219 8 C s 155 -4.149802 6 C s
271 -2.707942 10 N s 242 -2.396805 9 C s
99 2.288492 4 C py 245 -2.228548 9 C pz
243 -1.984907 9 C px 127 1.608176 5 C px
129 1.586864 5 C pz 230 -1.546427 8 C dyy
Vector 312 Occ=0.000000D+00 E= 4.357378D+00
MO Center= -4.0D-01, 9.7D-01, -5.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.764992 4 C s 242 -5.277533 9 C s
184 3.957457 7 C s 126 -2.769632 5 C s
155 -2.719425 6 C s 201 -2.233239 7 C dyy
213 -2.120796 8 C s 180 -1.868491 7 C s
151 1.716878 6 C s 39 -1.611190 2 N s
Vector 313 Occ=0.000000D+00 E= 4.387850D+00
MO Center= 1.0D+00, -4.7D-02, 1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.921001 16 H s 238 3.573137 9 C s
259 3.584028 9 C dyy 322 3.355702 12 H s
275 2.940938 10 N s 180 2.755523 7 C s
372 -2.714077 14 O s 304 -2.521220 11 O s
242 -2.108834 9 C s 229 -2.077367 8 C dxz
Vector 314 Occ=0.000000D+00 E= 4.404665D+00
MO Center= 4.2D-01, -2.0D-02, 4.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.260092 9 C s 155 3.241353 6 C s
97 -3.113218 4 C s 99 3.025505 4 C py
186 -2.909201 7 C py 213 -2.705818 8 C s
126 -2.329781 5 C s 231 -2.237306 8 C dyz
322 -1.985573 12 H s 228 -1.874044 8 C dxy
Vector 315 Occ=0.000000D+00 E= 4.460520D+00
MO Center= 6.3D-01, 4.9D-01, 6.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.716001 5 C s 97 4.450611 4 C s
155 3.728272 6 C s 114 -2.873612 4 C dyy
184 -2.621439 7 C s 151 -2.088481 6 C s
244 -1.847580 9 C py 113 1.797028 4 C dxz
202 -1.606177 7 C dyz 130 1.545088 5 C s
Vector 316 Occ=0.000000D+00 E= 4.514962D+00
MO Center= 7.9D-01, 2.9D-01, 8.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.536866 4 C s 213 -3.073606 8 C s
368 2.697947 14 O s 114 -2.658618 4 C dyy
159 -2.586470 6 C s 130 2.450479 5 C s
187 -2.119016 7 C pz 185 -2.087232 7 C px
113 1.990612 4 C dxz 101 1.933811 4 C s
Vector 317 Occ=0.000000D+00 E= 4.554464D+00
MO Center= -5.8D-02, 4.6D-04, -6.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.533593 5 C s 159 -3.423680 6 C s
155 2.911165 6 C s 101 2.569048 4 C s
133 2.426026 5 C pz 190 -2.366963 7 C py
188 -2.329650 7 C s 131 2.313035 5 C px
103 2.162038 4 C py 142 -2.113482 5 C dxz
Vector 318 Occ=0.000000D+00 E= 4.598719D+00
MO Center= -6.9D-01, 3.8D-01, -7.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.040856 4 C py 215 -5.033250 8 C py
244 4.647257 9 C py 186 -4.395085 7 C py
242 4.294902 9 C s 97 -3.611376 4 C s
245 -3.349123 9 C pz 213 -2.917252 8 C s
243 -2.725878 9 C px 127 2.619735 5 C px
Vector 319 Occ=0.000000D+00 E= 4.636308D+00
MO Center= 2.1D-01, -2.5D-01, 2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.597632 8 C s 231 -5.244307 8 C dyz
99 5.170231 4 C py 260 -5.087901 9 C dyz
257 -5.033059 9 C dxy 228 -4.911961 8 C dxy
114 -4.144147 4 C dyy 126 -4.087245 5 C s
242 -4.057095 9 C s 186 -3.995517 7 C py
Vector 320 Occ=0.000000D+00 E= 4.768003D+00
MO Center= 4.9D-02, 4.0D-01, 1.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.312190 7 C s 126 -3.044621 5 C s
97 -3.005100 4 C s 389 2.910937 15 H s
368 -2.551872 14 O s 200 2.322330 7 C dxz
93 2.124266 4 C s 143 -1.871415 5 C dyy
130 -1.824569 5 C s 43 1.790460 2 N s
Vector 321 Occ=0.000000D+00 E= 4.836879D+00
MO Center= -2.6D-01, -2.4D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.676023 16 H s 259 -4.146199 9 C dyy
230 2.925493 8 C dyy 242 -2.785201 9 C s
257 -2.766263 9 C dxy 238 -2.725158 9 C s
209 2.700052 8 C s 93 2.418241 4 C s
113 2.177040 4 C dxz 260 -2.162708 9 C dyz
Vector 322 Occ=0.000000D+00 E= 4.855041D+00
MO Center= -3.1D-01, 4.0D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.203240 6 C s 242 -3.784699 9 C s
389 -3.228758 15 H s 271 3.074945 10 N s
39 2.377744 2 N s 151 -2.262693 6 C s
144 -1.944443 5 C dyz 143 1.834042 5 C dyy
184 -1.808140 7 C s 257 -1.810526 9 C dxy
Vector 323 Occ=0.000000D+00 E= 4.935328D+00
MO Center= 1.4D-01, -1.0D+00, 2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.790676 10 N dxx 284 -0.757722 10 N dzz
285 -0.744246 10 N dxx 290 0.707258 10 N dzz
48 0.675896 2 N dxy 54 -0.632280 2 N dxy
51 -0.584503 2 N dyz 57 0.553855 2 N dyz
289 0.431261 10 N dyz 283 -0.417614 10 N dyz
Vector 324 Occ=0.000000D+00 E= 4.945025D+00
MO Center= -7.5D-01, -2.3D-01, -7.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.111550 2 N dxy 54 -1.087088 2 N dxy
51 -1.033564 2 N dyz 57 0.997142 2 N dyz
115 -0.747759 4 C dyz 112 0.738213 4 C dxy
280 -0.714147 10 N dxy 283 0.674164 10 N dyz
289 -0.651288 10 N dyz 286 0.630225 10 N dxy
Vector 325 Occ=0.000000D+00 E= 4.945709D+00
MO Center= -1.7D-01, -2.0D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.986009 10 N s 39 3.649254 2 N s
213 2.360360 8 C s 273 -2.064854 10 N py
230 1.708434 8 C dyy 126 -1.593975 5 C s
216 1.462904 8 C pz 97 -1.434743 4 C s
300 1.392649 11 O s 186 1.313399 7 C py
Vector 326 Occ=0.000000D+00 E= 4.965393D+00
MO Center= 1.3D-01, -1.0D+00, 2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.126652 10 N dxy 286 -1.007101 10 N dxy
283 -0.998767 10 N dyz 289 0.892834 10 N dyz
51 -0.572400 2 N dyz 228 -0.555521 8 C dxy
57 0.550764 2 N dyz 48 0.534726 2 N dxy
54 -0.522948 2 N dxy 231 0.507672 8 C dyz
Vector 327 Occ=0.000000D+00 E= 4.975811D+00
MO Center= -1.1D+00, 5.8D-02, -1.2D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.871095 2 N dxx 52 -0.858594 2 N dzz
53 -0.763526 2 N dxx 58 0.750365 2 N dzz
280 -0.500840 10 N dxy 286 0.438071 10 N dxy
116 0.410243 4 C dzz 283 0.405523 10 N dyz
111 -0.399490 4 C dxx 284 -0.384561 10 N dzz
Vector 328 Occ=0.000000D+00 E= 5.105701D+00
MO Center= 9.2D-01, -1.7D+00, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.846984 11 O px 299 -0.794786 11 O pz
293 -0.691842 11 O px 295 0.649370 11 O pz
336 -0.575097 13 O px 301 -0.552113 11 O px
338 0.538893 13 O pz 303 0.519923 11 O pz
332 0.474724 13 O px 334 -0.444803 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.126653D+00
MO Center= -1.0D+00, -2.3D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.692033 3 O px 67 -0.649461 3 O pz
7 -0.588188 1 O px 297 -0.574847 11 O px
61 -0.567287 3 O px 9 0.552097 1 O pz
299 0.539759 11 O pz 63 0.532445 3 O pz
3 0.483687 1 O px 293 0.463464 11 O px
Vector 330 Occ=0.000000D+00 E= 5.130814D+00
MO Center= 1.3D-01, -1.8D+00, 3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.903794 13 O px 338 -0.848894 13 O pz
332 -0.730863 13 O px 334 0.686598 13 O pz
340 -0.651022 13 O px 276 -0.614274 10 N px
342 0.612230 13 O pz 278 0.568558 10 N pz
218 0.473628 8 C px 7 -0.470484 1 O px
Vector 331 Occ=0.000000D+00 E= 5.140243D+00
MO Center= -2.0D+00, 4.7D-01, -2.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.787006 3 O px 7 0.759796 1 O px
67 -0.740398 3 O pz 9 -0.714821 1 O pz
44 -0.713358 2 N px 46 0.667366 2 N pz
61 -0.634739 3 O px 3 -0.612836 1 O px
63 0.597114 3 O pz 69 -0.582819 3 O px
Vector 332 Occ=0.000000D+00 E= 5.153745D+00
MO Center= -2.8D-01, -4.5D-01, -2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.718561 9 C s 257 2.964266 9 C dxy
231 2.820825 8 C dyz 260 2.794424 9 C dyz
184 2.761051 7 C s 228 2.632202 8 C dxy
155 -2.506829 6 C s 399 -2.465734 16 H s
213 -2.278606 8 C s 130 2.221688 5 C s
Vector 333 Occ=0.000000D+00 E= 5.158523D+00
MO Center= -8.7D-01, 1.3D+00, -1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.756421 5 C pz 131 2.534646 5 C px
159 -2.543753 6 C s 188 -1.985814 7 C s
101 1.843386 4 C s 72 1.562034 3 O s
130 1.537718 5 C s 271 1.507263 10 N s
99 1.492884 4 C py 390 1.497427 15 H s
Vector 334 Occ=0.000000D+00 E= 5.180523D+00
MO Center= 1.9D+00, 6.6D-01, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.133714 14 O px 367 -1.069800 14 O pz
189 -0.964257 7 C px 191 0.921448 7 C pz
361 -0.902345 14 O px 363 0.851911 14 O pz
369 -0.848757 14 O px 218 0.803546 8 C px
371 0.798474 14 O pz 220 -0.763705 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.227144D+00
MO Center= -2.7D-01, -1.1D+00, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.281970 13 O s 184 -1.981187 7 C s
242 -1.943928 9 C s 14 1.849363 1 O s
159 1.718481 6 C s 399 -1.619704 16 H s
130 -1.611563 5 C s 249 1.554714 9 C pz
101 -1.542508 4 C s 45 -1.502746 2 N py
Vector 336 Occ=0.000000D+00 E= 5.229775D+00
MO Center= -1.2D+00, 5.7D-02, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.750108 6 C s 130 -4.224741 5 C s
101 -3.980214 4 C s 45 -3.867366 2 N py
72 -3.698498 3 O s 188 3.528719 7 C s
131 -3.290144 5 C px 133 -3.206797 5 C pz
132 -3.079117 5 C py 162 -2.930501 6 C pz
Vector 337 Occ=0.000000D+00 E= 5.242488D+00
MO Center= -2.8D-01, -6.1D-01, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.692765 2 N s 304 -3.163100 11 O s
72 -2.254833 3 O s 278 2.146396 10 N pz
276 2.047424 10 N px 275 1.667719 10 N s
130 -1.622352 5 C s 249 1.594727 9 C pz
113 1.575520 4 C dxz 343 1.476696 13 O s
Vector 338 Occ=0.000000D+00 E= 5.246368D+00
MO Center= 2.3D-01, -9.3D-01, 3.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.931496 10 N s 43 -3.209509 2 N s
304 -2.921772 11 O s 130 -2.474166 5 C s
219 2.346104 8 C py 188 2.283016 7 C s
14 2.162875 1 O s 101 -1.687141 4 C s
343 -1.543789 13 O s 133 -1.519461 5 C pz
Vector 339 Occ=0.000000D+00 E= 5.338973D+00
MO Center= 8.2D-02, 7.5D-01, 1.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.644604 2 N s 182 2.225080 7 C py
271 -2.064291 10 N s 95 -2.047943 4 C py
154 -1.710625 6 C pz 125 -1.642302 5 C pz
115 -1.631142 4 C dyz 123 -1.631824 5 C px
186 1.609250 7 C py 202 -1.581186 7 C dyz
Vector 340 Occ=0.000000D+00 E= 5.375997D+00
MO Center= -5.0D-01, -1.1D-01, -5.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.083607 2 N s 242 -6.328565 9 C s
271 5.950365 10 N s 126 -5.240723 5 C s
155 4.561292 6 C s 184 -4.535623 7 C s
114 -4.023216 4 C dyy 97 3.897671 4 C s
213 3.200563 8 C s 93 -3.169295 4 C s
Vector 341 Occ=0.000000D+00 E= 5.504735D+00
MO Center= -2.0D-01, -5.4D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.765692 10 N s 39 -7.485801 2 N s
215 4.972478 8 C py 184 -3.041828 7 C s
98 -2.578057 4 C px 126 2.574074 5 C s
100 -2.553336 4 C pz 209 -2.403152 8 C s
267 -2.336416 10 N s 273 2.201520 10 N py
Vector 342 Occ=0.000000D+00 E= 5.602827D+00
MO Center= 4.3D-01, -1.1D+00, 5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 2.613952 10 N dyz 286 2.442983 10 N dxy
215 -2.244477 8 C py 273 -1.794041 10 N py
229 -1.695774 8 C dxz 184 1.659554 7 C s
230 1.603462 8 C dyy 213 -1.336982 8 C s
231 -1.271913 8 C dyz 242 1.240390 9 C s
Vector 343 Occ=0.000000D+00 E= 5.643666D+00
MO Center= -6.9D-01, 7.9D-02, -7.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.452930 4 C dyz 112 2.033614 4 C dxy
126 1.949640 5 C s 230 -1.958079 8 C dyy
184 -1.777012 7 C s 54 1.639033 2 N dxy
229 1.626053 8 C dxz 242 1.579756 9 C s
42 -1.509692 2 N pz 97 -1.492316 4 C s
Vector 344 Occ=0.000000D+00 E= 5.679628D+00
MO Center= -5.9D-01, -6.9D-01, -5.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.300008 8 C py 273 1.907683 10 N py
57 -1.666803 2 N dyz 231 1.663430 8 C dyz
228 1.648376 8 C dxy 287 -1.617520 10 N dxz
112 -1.569227 4 C dxy 100 -1.502014 4 C pz
288 1.486847 10 N dyy 98 -1.427771 4 C px
Vector 345 Occ=0.000000D+00 E= 5.772239D+00
MO Center= -5.3D-01, -1.7D-01, -5.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.927393 4 C dyz 112 3.804797 4 C dxy
242 -3.490676 9 C s 57 2.920122 2 N dyz
259 2.833871 9 C dyy 54 2.770618 2 N dxy
238 2.743458 9 C s 228 2.675446 8 C dxy
257 2.688782 9 C dxy 231 2.652674 8 C dyz
Vector 346 Occ=0.000000D+00 E= 5.948302D+00
MO Center= 1.6D+00, 2.6D-01, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -2.433980 7 C py 155 2.408083 6 C s
229 2.338982 8 C dxz 130 -1.932987 5 C s
216 -1.787976 8 C pz 322 1.761196 12 H s
214 -1.738476 8 C px 228 -1.724688 8 C dxy
231 -1.626234 8 C dyz 202 1.504024 7 C dyz
Vector 347 Occ=0.000000D+00 E= 6.283366D+00
MO Center= 1.5D+00, -2.0D-01, 1.6D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.285472 8 C s 271 1.870791 10 N s
215 1.427604 8 C py 200 -1.418003 7 C dxz
184 -1.238171 7 C s 130 1.171993 5 C s
267 -1.169534 10 N s 201 1.062739 7 C dyy
367 -1.036515 14 O pz 155 1.003505 6 C s
Vector 348 Occ=0.000000D+00 E= 6.395611D+00
MO Center= -6.0D-01, -4.0D-01, -6.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.717478 2 N dyy 114 -1.371899 4 C dyy
231 1.363863 8 C dyz 43 1.330089 2 N s
39 -1.313602 2 N s 228 1.263283 8 C dxy
275 -1.249758 10 N s 229 1.205855 8 C dxz
201 -1.127972 7 C dyy 35 1.118357 2 N s
Vector 349 Occ=0.000000D+00 E= 6.406348D+00
MO Center= 1.7D-01, -1.1D-01, 1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -3.091938 7 C dyy 155 -3.044144 6 C s
213 -2.964724 8 C s 114 2.919150 4 C dyy
231 2.834340 8 C dyz 184 2.796189 7 C s
228 2.670655 8 C dxy 126 2.404407 5 C s
242 2.403031 9 C s 238 -2.234000 9 C s
Vector 350 Occ=0.000000D+00 E= 6.503689D+00
MO Center= -1.2D-02, -1.3D+00, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.383347 7 C s 37 1.360393 2 N py
99 -1.318208 4 C py 337 -1.242329 13 O py
343 -1.209401 13 O s 214 1.196925 8 C px
215 1.177392 8 C py 186 1.164125 7 C py
216 1.159601 8 C pz 268 -1.159842 10 N px
Vector 351 Occ=0.000000D+00 E= 6.524111D+00
MO Center= -1.2D+00, -3.3D-01, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.051467 2 N py 242 -1.737410 9 C s
99 -1.674829 4 C py 41 1.460479 2 N py
57 -1.365855 2 N dyz 54 -1.303550 2 N dxy
238 -1.274136 9 C s 14 -1.238313 1 O s
66 1.190527 3 O py 72 1.145538 3 O s
Vector 352 Occ=0.000000D+00 E= 6.842015D+00
MO Center= 6.6D-01, -2.6D+00, 9.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.815750 13 O dzz 347 0.764291 13 O dxx
348 -0.647863 13 O dxy 351 0.468059 13 O dyz
312 -0.446168 11 O dyz 309 0.440666 11 O dxy
358 0.400852 13 O dzz 353 -0.375093 13 O dxx
354 0.323170 13 O dxy 357 -0.234417 13 O dyz
Vector 353 Occ=0.000000D+00 E= 6.848704D+00
MO Center= -2.2D+00, 7.7D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.692590 1 O dyz 77 -0.651129 3 O dxy
19 -0.626170 1 O dxy 18 -0.608441 1 O dxx
23 0.547232 1 O dzz 80 0.530347 3 O dyz
81 -0.482707 3 O dzz 76 0.427672 3 O dxx
28 -0.323797 1 O dyz 24 0.301114 1 O dxx
Vector 354 Occ=0.000000D+00 E= 6.858913D+00
MO Center= 4.6D-01, -9.5D-01, 5.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.989055 11 O dxy 312 -0.920474 11 O dyz
315 -0.504116 11 O dxy 318 0.471828 11 O dyz
377 0.453273 14 O dxy 380 -0.427295 14 O dyz
81 -0.400558 3 O dzz 348 0.386778 13 O dxy
76 0.382915 3 O dxx 18 0.334168 1 O dxx
Vector 355 Occ=0.000000D+00 E= 6.862890D+00
MO Center= -1.0D+00, -1.8D-01, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.670599 11 O dxy 312 -0.623981 11 O dyz
81 0.589030 3 O dzz 76 -0.558975 3 O dxx
18 -0.512528 1 O dxx 23 0.493168 1 O dzz
77 0.385498 3 O dxy 315 -0.342786 11 O dxy
318 0.320993 11 O dyz 87 -0.292242 3 O dzz
Vector 356 Occ=0.000000D+00 E= 6.948755D+00
MO Center= -2.1D+00, 6.7D-01, -2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.657529 2 N s 97 -1.660934 4 C s
213 -1.355882 8 C s 20 -1.252712 1 O dxz
78 -1.123343 3 O dxz 155 -1.038204 6 C s
39 0.771460 2 N s 216 0.737850 8 C pz
242 0.738153 9 C s 159 -0.730773 6 C s
Vector 357 Occ=0.000000D+00 E= 6.953763D+00
MO Center= -6.1D-02, -2.2D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.531935 4 C s 349 1.456458 13 O dxz
275 -1.435099 10 N s 242 -1.057090 9 C s
126 -1.017669 5 C s 215 -0.968788 8 C py
300 -0.821077 11 O s 355 -0.786678 13 O dxz
351 -0.736273 13 O dyz 274 0.710977 10 N pz
Vector 358 Occ=0.000000D+00 E= 6.986413D+00
MO Center= -1.7D+00, 1.5D-02, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.269247 9 C s 213 -3.298674 8 C s
99 2.541416 4 C py 97 -2.432169 4 C s
41 -1.881370 2 N py 244 1.775568 9 C py
216 1.720939 8 C pz 214 1.626814 8 C px
100 -1.197242 4 C pz 10 1.123945 1 O s
Vector 359 Occ=0.000000D+00 E= 7.018937D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.857179 13 O dxy 351 -0.835749 13 O dyz
308 0.737450 11 O dxx 313 -0.739546 11 O dzz
354 -0.590916 13 O dxy 357 0.577329 13 O dyz
319 0.511683 11 O dzz 314 -0.508877 11 O dxx
377 -0.341376 14 O dxy 285 -0.331018 10 N dxx
Vector 360 Occ=0.000000D+00 E= 7.040080D+00
MO Center= -2.2D+00, 6.6D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.843240 1 O dxy 80 -0.745607 3 O dyz
22 -0.709393 1 O dyz 77 0.706655 3 O dxy
25 -0.600442 1 O dxy 54 -0.563045 2 N dxy
86 0.531338 3 O dyz 57 0.526857 2 N dyz
28 0.506616 1 O dyz 83 -0.505125 3 O dxy
Vector 361 Occ=0.000000D+00 E= 7.056742D+00
MO Center= 1.2D+00, -1.9D+00, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 -0.740556 13 O dyz 348 0.705543 13 O dxy
313 0.635663 11 O dzz 308 -0.629648 11 O dxx
357 0.490728 13 O dyz 347 0.468552 13 O dxx
354 -0.466914 13 O dxy 377 -0.463296 14 O dxy
380 0.465032 14 O dyz 319 -0.433335 11 O dzz
Vector 362 Occ=0.000000D+00 E= 7.070047D+00
MO Center= 1.9D+00, 4.0D-01, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.919284 14 O dxx 381 -0.881547 14 O dzz
382 -0.602776 14 O dxx 387 0.579125 14 O dzz
380 -0.479256 14 O dyz 203 0.348470 7 C dzz
198 -0.333784 7 C dxx 377 0.331917 14 O dxy
386 0.302482 14 O dyz 369 0.295096 14 O px
Vector 363 Occ=0.000000D+00 E= 7.077835D+00
MO Center= -2.2D+00, 5.3D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.972936 3 O dxy 19 0.956720 1 O dxy
80 0.959445 3 O dyz 22 -0.860536 1 O dyz
83 0.665647 3 O dxy 25 -0.653070 1 O dxy
86 -0.656248 3 O dyz 28 0.587740 1 O dyz
40 -0.388026 2 N px 42 0.364341 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.098467D+00
MO Center= 1.8D+00, 6.4D-04, 1.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.137802 14 O dxy 380 -1.001755 14 O dyz
383 -0.755032 14 O dxy 386 0.662228 14 O dyz
309 -0.573053 11 O dxy 312 0.539664 11 O dyz
381 0.453209 14 O dzz 348 0.375233 13 O dxy
351 -0.374363 13 O dyz 315 0.367714 11 O dxy
Vector 365 Occ=0.000000D+00 E= 7.165529D+00
MO Center= 4.2D-01, -1.0D+00, 5.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.193594 9 C s 155 -1.747118 6 C s
97 -1.715282 4 C s 300 -1.032517 11 O s
126 0.999016 5 C s 186 0.935312 7 C py
275 -0.829748 10 N s 231 0.770072 8 C dyz
244 0.759169 9 C py 216 0.703525 8 C pz
Vector 366 Occ=0.000000D+00 E= 7.184324D+00
MO Center= -1.2D+00, -2.5D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.218158 9 C s 97 -1.753824 4 C s
126 1.698134 5 C s 155 -1.419420 6 C s
213 -1.309500 8 C s 216 1.020998 8 C pz
41 1.011882 2 N py 214 0.919502 8 C px
231 0.899082 8 C dyz 244 0.878099 9 C py
Vector 367 Occ=0.000000D+00 E= 7.212003D+00
MO Center= 1.4D+00, -1.9D+00, 1.6D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.613917 10 N s 215 1.472578 8 C py
184 -1.398017 7 C s 214 1.075019 8 C px
242 1.071855 9 C s 186 1.055476 7 C py
216 1.002558 8 C pz 274 -0.996164 10 N pz
310 0.947266 11 O dxz 272 -0.932428 10 N px
Vector 368 Occ=0.000000D+00 E= 7.305384D+00
MO Center= -5.1D-01, -5.3D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.497922 2 N s 242 -2.229661 9 C s
126 -1.934792 5 C s 100 1.716409 4 C pz
155 1.669412 6 C s 98 1.610446 4 C px
275 1.518191 10 N s 43 1.477163 2 N s
42 1.412257 2 N pz 184 -1.402164 7 C s
Vector 369 Occ=0.000000D+00 E= 7.343888D+00
MO Center= -3.4D-01, -7.3D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.009941 2 N s 271 -3.900413 10 N s
215 -3.374447 8 C py 126 -2.097603 5 C s
275 -2.050760 10 N s 98 1.995343 4 C px
100 1.977512 4 C pz 213 1.872682 8 C s
273 -1.832785 10 N py 43 1.709119 2 N s
Vector 370 Occ=0.000000D+00 E= 7.457149D+00
MO Center= 1.3D+00, -5.7D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.824361 14 O s 271 -3.716234 10 N s
155 -3.188293 6 C s 300 1.998429 11 O s
186 1.914810 7 C py 339 1.880686 13 O s
321 -1.840172 12 H s 187 -1.824936 7 C pz
370 -1.716028 14 O py 216 1.608154 8 C pz
Vector 371 Occ=0.000000D+00 E= 7.497982D+00
MO Center= 1.2D+00, -7.6D-01, 1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.545819 14 O s 300 -2.659125 11 O s
187 -2.264507 7 C pz 215 -2.194225 8 C py
185 -2.086547 7 C px 275 -2.077143 10 N s
273 -1.981342 10 N py 155 -1.962139 6 C s
180 -1.868527 7 C s 184 1.714252 7 C s
Vector 372 Occ=0.000000D+00 E= 7.510256D+00
MO Center= -1.5D+00, 5.5D-01, -1.6D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.417343 14 O s 242 2.844487 9 C s
10 -2.781920 1 O s 68 -2.768306 3 O s
43 -2.575158 2 N s 155 -1.993195 6 C s
35 1.526438 2 N s 70 -1.494247 3 O py
12 1.477509 1 O py 159 1.429699 6 C s
Vector 373 Occ=0.000000D+00 E= 7.542861D+00
MO Center= -1.4D-01, -7.9D-01, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.476229 11 O s 68 3.368297 3 O s
41 3.209194 2 N py 339 -3.174282 13 O s
99 -2.974230 4 C py 10 -2.956621 1 O s
214 2.514757 8 C px 216 2.489148 8 C pz
272 -2.265618 10 N px 274 -2.246634 10 N pz
Vector 374 Occ=0.000000D+00 E= 7.567983D+00
MO Center= -6.2D-01, -4.6D-01, -6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.701382 9 C s 41 -4.167245 2 N py
10 3.994851 1 O s 68 -3.764707 3 O s
99 3.577063 4 C py 300 3.550818 11 O s
339 -3.331035 13 O s 216 2.669297 8 C pz
214 2.567495 8 C px 273 -2.295106 10 N py
Vector 375 Occ=0.000000D+00 E= 7.632188D+00
MO Center= 1.7D+00, -3.9D-01, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.802491 13 O s 242 -2.896566 9 C s
216 -2.555713 8 C pz 214 -2.493270 8 C px
300 -2.468860 11 O s 186 -2.440927 7 C py
273 2.361536 10 N py 275 2.320666 10 N s
184 2.115670 7 C s 213 -1.919337 8 C s
Vector 376 Occ=0.000000D+00 E= 7.706995D+00
MO Center= 2.0D+00, 4.4D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.425802 8 C py 372 -2.242346 14 O s
321 -2.211101 12 H s 186 1.913545 7 C py
328 -1.862818 12 H py 275 1.694928 10 N s
213 1.607454 8 C s 339 1.438393 13 O s
386 -1.444960 14 O dyz 185 1.423965 7 C px
Vector 377 Occ=0.000000D+00 E= 8.738731D+00
MO Center= 4.5D-02, 5.6D-01, -5.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.739012 9 C s 97 3.595811 4 C s
213 3.269750 8 C s 122 3.147240 5 C s
43 -2.851123 2 N s 93 2.643007 4 C s
151 2.588612 6 C s 180 2.553397 7 C s
209 2.512484 8 C s 242 2.267945 9 C s
Vector 378 Occ=0.000000D+00 E= 8.822592D+00
MO Center= 2.0D-01, 8.3D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.525464 6 C s 238 -4.001257 9 C s
184 3.283754 7 C s 126 3.161153 5 C s
213 -3.100175 8 C s 97 -2.903104 4 C s
122 2.135874 5 C s 180 1.977525 7 C s
163 -1.718956 6 C dxx 166 -1.714128 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.866110D+00
MO Center= 2.6D-01, 5.6D-01, 2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.077444 8 C s 209 3.642016 8 C s
97 -3.536088 4 C s 180 3.463575 7 C s
122 -3.160789 5 C s 184 3.070886 7 C s
93 -2.894050 4 C s 275 -2.729966 10 N s
43 2.462091 2 N s 221 -1.802961 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.045751D+00
MO Center= 3.2D-02, 6.9D-01, -3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.475134 4 C s 184 4.859308 7 C s
155 -4.226962 6 C s 242 -4.134943 9 C s
93 3.346585 4 C s 151 -2.919421 6 C s
180 2.719749 7 C s 238 -2.613535 9 C s
43 -2.191970 2 N s 116 -2.021441 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.058541D+00
MO Center= 2.2D-01, 5.7D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.374996 8 C s 126 4.829770 5 C s
242 -4.194001 9 C s 184 -4.029493 7 C s
122 3.401628 5 C s 159 3.129813 6 C s
209 3.082990 8 C s 130 -2.481226 5 C s
275 -2.388293 10 N s 188 2.362458 7 C s
Vector 382 Occ=0.000000D+00 E= 9.187685D+00
MO Center= 1.5D-01, 1.0D+00, 6.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.804732 6 C s 126 -6.946417 5 C s
97 6.844267 4 C s 242 -6.729485 9 C s
184 -6.530148 7 C s 213 6.316835 8 C s
151 3.134510 6 C s 122 -2.422491 5 C s
238 -2.356415 9 C s 130 2.086722 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282481D+01
MO Center= -4.9D-01, -5.1D-01, -4.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.402545 2 N s 271 -5.173610 10 N s
35 4.929489 2 N s 267 -4.629941 10 N s
47 -2.357100 2 N dxx 52 -2.356791 2 N dzz
50 -2.332638 2 N dyy 279 2.220767 10 N dxx
282 2.224489 10 N dyy 284 2.220674 10 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284306D+01
MO Center= -3.4D-01, -6.4D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.612247 10 N s 39 5.035477 2 N s
267 4.846494 10 N s 35 4.648343 2 N s
279 -2.351650 10 N dxx 282 -2.348264 10 N dyy
284 -2.351545 10 N dzz 47 -2.227803 2 N dxx
52 -2.227436 2 N dzz 50 -2.209376 2 N dyy
Vector 385 Occ=0.000000D+00 E= 1.789615D+01
MO Center= 1.4D+00, -1.5D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.345281 10 N s 296 5.134197 11 O s
300 4.867753 11 O s 304 -4.414037 11 O s
335 4.208505 13 O s 339 3.935108 13 O s
364 -3.548429 14 O s 159 -3.384611 6 C s
368 -3.199846 14 O s 343 -2.960621 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794189D+01
MO Center= -1.7D+00, 5.6D-01, -1.9D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.242156 2 N s 64 5.070752 3 O s
68 5.001788 3 O s 6 4.918916 1 O s
10 4.673118 1 O s 159 4.535357 6 C s
14 -4.418670 1 O s 72 -4.405781 3 O s
130 -3.991934 5 C s 133 -3.541947 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.796297D+01
MO Center= 1.2D+00, -1.5D-01, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.906466 14 O s 368 5.729056 14 O s
275 4.620208 10 N s 339 3.616442 13 O s
335 3.573056 13 O s 343 -3.427598 13 O s
43 2.901189 2 N s 376 -2.619136 14 O dxx
381 -2.617863 14 O dzz 379 -2.601340 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812644D+01
MO Center= -2.1D+00, 4.8D-01, -2.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.309154 1 O s 72 -7.089620 3 O s
10 -5.899868 1 O s 68 5.880045 3 O s
45 -5.728784 2 N py 6 -5.120144 1 O s
64 5.077949 3 O s 18 2.309545 1 O dxx
21 2.310872 1 O dyy 23 2.310464 1 O dzz
Vector 389 Occ=0.000000D+00 E= 1.815375D+01
MO Center= 1.1D+00, -2.0D+00, 1.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.070776 11 O s 343 -7.230238 13 O s
300 -6.440716 11 O s 339 5.843719 13 O s
296 -5.082032 11 O s 335 4.713818 13 O s
276 -3.997926 10 N px 278 -3.996752 10 N pz
277 -2.757808 10 N py 130 2.519425 5 C s
Vector 390 Occ=0.000000D+00 E= 3.500726D+01
MO Center= 2.6D-01, 1.2D+00, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.886601 6 C s 151 4.403971 6 C s
147 -3.080403 6 C s 242 3.038421 9 C s
213 2.943347 8 C s 122 2.842798 5 C s
97 2.800709 4 C s 238 2.722763 9 C s
43 -2.613567 2 N s 130 2.584406 5 C s
Vector 391 Occ=0.000000D+00 E= 3.591990D+01
MO Center= -1.4D-02, 1.1D+00, -1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.078747 5 C s 155 -5.248538 6 C s
122 4.311125 5 C s 213 4.309071 8 C s
159 4.089451 6 C s 242 -3.273225 9 C s
118 -3.203117 5 C s 130 -3.196536 5 C s
188 2.997967 7 C s 101 -2.710111 4 C s
Vector 392 Occ=0.000000D+00 E= 3.605409D+01
MO Center= 3.7D-01, 9.4D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.919160 4 C s 184 5.067552 7 C s
126 -4.941596 5 C s 180 3.830753 7 C s
176 -2.966838 7 C s 213 2.883523 8 C s
122 -2.858451 5 C s 118 2.441125 5 C s
209 2.367800 8 C s 275 -2.062205 10 N s
Vector 393 Occ=0.000000D+00 E= 3.626144D+01
MO Center= 4.0D-01, 3.3D-01, 3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.529518 8 C s 184 6.492713 7 C s
238 -4.450593 9 C s 97 -3.924752 4 C s
151 3.243400 6 C s 180 3.212264 7 C s
176 -2.800160 7 C s 234 2.334437 9 C s
201 -2.300663 7 C dyy 203 -2.118682 7 C dzz
Vector 394 Occ=0.000000D+00 E= 3.635412D+01
MO Center= -2.5D-01, 1.9D-01, -2.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.292738 4 C s 213 -6.187217 8 C s
93 4.348373 4 C s 43 -3.755584 2 N s
89 -3.599305 4 C s 209 -3.563792 8 C s
205 2.906876 8 C s 111 -2.697864 4 C dxx
116 -2.708782 4 C dzz 114 -2.654829 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.666612D+01
MO Center= 1.4D-01, 4.1D-01, 1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.612437 7 C s 242 5.251032 9 C s
213 -5.200362 8 C s 238 4.833985 9 C s
155 -4.405311 6 C s 126 3.641572 5 C s
97 -3.555982 4 C s 151 -3.467985 6 C s
234 -2.961291 9 C s 180 2.456696 7 C s
Vector 396 Occ=0.000000D+00 E= 5.102940D+01
MO Center= -8.9D-01, -1.7D-01, -9.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.860028 2 N s 271 -4.659764 10 N s
35 4.454060 2 N s 31 -3.683300 2 N s
267 -3.125805 10 N s 263 2.578892 10 N s
53 -2.288628 2 N dxx 58 -2.286967 2 N dzz
56 -2.180389 2 N dyy 30 2.169321 2 N s
Vector 397 Occ=0.000000D+00 E= 5.125024D+01
MO Center= 5.7D-02, -9.9D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.050212 10 N s 39 4.885171 2 N s
267 4.421531 10 N s 263 -3.700694 10 N s
35 3.112222 2 N s 31 -2.588987 2 N s
285 -2.337602 10 N dxx 290 -2.339664 10 N dzz
288 -2.320937 10 N dyy 262 2.173173 10 N s
Vector 398 Occ=0.000000D+00 E= 6.762757D+01
MO Center= 1.3D+00, -1.7D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.424252 10 N s 300 4.979274 11 O s
304 -4.802158 11 O s 339 4.254403 13 O s
159 -4.150608 6 C s 296 3.541640 11 O s
343 -3.528988 13 O s 335 3.086420 13 O s
292 -2.976421 11 O s 368 -2.734105 14 O s
Vector 399 Occ=0.000000D+00 E= 6.776848D+01
MO Center= -1.9D+00, 5.9D-01, -2.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.466575 2 N s 68 5.199553 3 O s
72 -4.998738 3 O s 159 4.944584 6 C s
10 4.863653 1 O s 14 -4.880540 1 O s
130 -4.618912 5 C s 133 -3.988278 5 C pz
101 -3.873133 4 C s 131 -3.877545 5 C px
Vector 400 Occ=0.000000D+00 E= 6.790301D+01
MO Center= 1.4D+00, -8.7D-02, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.206018 14 O s 275 4.730040 10 N s
364 4.300682 14 O s 343 -4.081312 13 O s
339 3.762364 13 O s 360 -3.652378 14 O s
335 2.480400 13 O s 43 2.283762 2 N s
359 2.265281 14 O s 382 -2.219492 14 O dxx
Vector 401 Occ=0.000000D+00 E= 6.842748D+01
MO Center= -2.1D+00, 5.4D-01, -2.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.410382 1 O s 72 -8.107732 3 O s
45 -6.690147 2 N py 10 -6.211246 1 O s
68 6.142457 3 O s 6 -3.604914 1 O s
64 3.538422 3 O s 2 3.114763 1 O s
60 -3.064478 3 O s 24 1.982809 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.865746D+01
MO Center= 1.2D+00, -2.0D+00, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.373726 11 O s 343 -8.107704 13 O s
300 -6.970926 11 O s 339 6.004784 13 O s
276 -4.636009 10 N px 278 -4.638645 10 N pz
296 -3.601065 11 O s 292 3.203993 11 O s
277 -3.155583 10 N py 335 3.153989 13 O s
center of mass
--------------
x = -0.01690971 y = -0.06562959 z = -0.01207389
moments of inertia (a.u.)
------------------
3055.957779900874 423.904040103439 -1467.134541890812
423.904040103439 2957.991473907432 588.691007362786
-1467.134541890812 588.691007362786 2781.397968763417
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.141286 0.353944 0.353944 -0.849174
1 0 1 0 -1.302038 1.845669 1.845669 -4.993377
1 0 0 1 -0.023404 0.216079 0.216079 -0.455562
2 2 0 0 -69.319250 -375.286500 -375.286500 681.253750
2 1 1 0 -1.395408 106.134669 106.134669 -213.664746
2 1 0 1 -14.394626 -379.589532 -379.589532 744.784437
2 0 2 0 -79.940932 -408.941652 -408.941652 737.942372
2 0 1 1 0.839357 149.361997 149.361997 -297.884636
2 0 0 2 -71.030688 -445.716201 -445.716201 820.401715
Line search:
step= 1.00 grad=-2.3D-03 hess= 1.2D-03 energy= -716.126541 mode=accept
new step= 1.00 predicted energy= -716.126541
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.15761984 1.70093300 -2.45727298
2 N 7.0000 -1.79630145 0.62697841 -1.97050279
3 O 8.0000 -2.25352431 -0.45889596 -2.35284029
4 C 6.0000 -0.79561414 0.65325179 -0.90904890
5 C 6.0000 -0.25043239 1.88703600 -0.44599536
6 C 6.0000 0.69921152 1.98042723 0.55475630
7 C 6.0000 1.09208942 0.73919021 1.08995729
8 C 6.0000 0.55865514 -0.50718288 0.64355445
9 C 6.0000 -0.40020158 -0.54547846 -0.37301088
10 N 7.0000 0.96407719 -1.77048621 1.19506760
11 O 8.0000 1.81995633 -1.78146430 2.10769041
12 H 1.0000 2.17638790 -0.19430498 2.33345793
13 O 8.0000 0.47238645 -2.81574828 0.77064335
14 O 8.0000 2.02022188 0.73385551 2.07381649
15 H 1.0000 -0.63716428 2.77122223 -0.93990467
16 H 1.0000 -0.79662936 -1.48764707 -0.70415301
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 764.0609027860
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.8491740616 -4.9933766654 -0.4555616310
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.18927E-07
Largest S eigenvalue : 8.63910E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.19D-07 1.20D-06 1.91D-06 5.48D-06 8.64D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 7168.9
Time prior to 1st pass: 7169.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1265408589 -1.48D+03 1.98D-06 1.60D-07 7203.0
d= 0,ls=0.0,diis 2 -716.1265407796 7.93D-08 1.53D-06 9.91D-07 7236.7
Total DFT energy = -716.126540779596
One electron energy = -2507.657878418699
Coulomb energy = 1118.025240133132
Exchange-Corr. energy = -90.554805280057
Nuclear repulsion energy = 764.060902786028
Numeric. integr. density = 93.999982198665
Total iterative time = 67.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905841D+01
MO Center= 1.8D+00, -1.8D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552701 11 O s 292 0.463216 11 O s
304 -0.058969 11 O s 300 0.047311 11 O s
275 0.037043 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905427D+01
MO Center= 4.7D-01, -2.8D+00, 7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552696 13 O s 331 0.463243 13 O s
343 -0.055059 13 O s 339 0.045519 13 O s
275 0.036809 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904289D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552693 1 O s 2 0.463247 1 O s
14 -0.056566 1 O s 10 0.044432 1 O s
43 0.041488 2 N s 45 0.028853 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904099D+01
MO Center= -2.3D+00, -4.6D-01, -2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552694 3 O s 60 0.463251 3 O s
72 -0.055478 3 O s 68 0.044893 3 O s
43 0.041164 2 N s 45 -0.027888 2 N py
159 0.025778 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903102D+01
MO Center= 2.0D+00, 7.3D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552704 14 O s 360 0.463211 14 O s
368 0.040544 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444782D+01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559275 10 N s 263 0.457656 10 N s
271 0.049919 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443469D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559272 2 N s 31 0.457692 2 N s
39 0.050928 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013242D+01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565249 7 C s 176 0.452778 7 C s
184 0.055030 7 C s 180 0.034427 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011740D+01
MO Center= 5.6D-01, -5.1D-01, 6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565163 8 C s 205 0.452500 8 C s
213 0.071593 8 C s 209 0.031768 8 C s
275 -0.026405 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010718D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565171 4 C s 89 0.452531 4 C s
97 0.074737 4 C s 43 -0.035094 2 N s
93 0.030926 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008353D+01
MO Center= -4.0D-01, -5.5D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565091 9 C s 234 0.452524 9 C s
238 0.045372 9 C s 155 0.027476 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005645D+01
MO Center= -2.5D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565175 5 C s 118 0.452843 5 C s
126 0.049670 5 C s 122 0.037328 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993849D+00
MO Center= 7.0D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565152 6 C s 147 0.453156 6 C s
151 0.041294 6 C s 155 0.036027 6 C s
242 0.028072 9 C s
Vector 14 Occ=2.000000D+00 E=-1.121874D+00
MO Center= 1.0D+00, -2.0D+00, 1.3D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386100 10 N s 335 0.269540 13 O s
296 0.262893 11 O s 271 0.166902 10 N s
339 0.161765 13 O s 300 0.152663 11 O s
263 -0.138540 10 N s 275 0.098290 10 N s
331 -0.092767 13 O s 262 -0.091723 10 N s
Vector 15 Occ=2.000000D+00 E=-1.107313D+00
MO Center= -2.0D+00, 6.4D-01, -2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391093 2 N s 6 0.271772 1 O s
64 0.261896 3 O s 10 0.158092 1 O s
68 0.153955 3 O s 39 0.152761 2 N s
31 -0.139175 2 N s 43 0.099610 2 N s
2 -0.093143 1 O s 30 -0.092171 2 N s
Vector 16 Occ=2.000000D+00 E=-9.555739D-01
MO Center= 1.4D+00, -9.6D-01, 1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.322285 14 O s 335 -0.274628 13 O s
296 0.259032 11 O s 368 0.218813 14 O s
339 -0.213567 13 O s 300 0.203705 11 O s
360 -0.109404 14 O s 180 0.104738 7 C s
331 0.094412 13 O s 268 0.092039 10 N px
Vector 17 Occ=2.000000D+00 E=-9.331387D-01
MO Center= 1.5D+00, -5.3D-01, 1.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.386934 14 O s 368 0.260397 14 O s
296 -0.257426 11 O s 335 0.215508 13 O s
300 -0.196364 11 O s 339 0.164851 13 O s
360 -0.130896 14 O s 180 0.107749 7 C s
184 0.093785 7 C s 270 -0.088519 10 N pz
Vector 18 Occ=2.000000D+00 E=-9.313706D-01
MO Center= -2.0D+00, 6.0D-01, -2.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.360652 3 O s 6 0.353783 1 O s
68 -0.267848 3 O s 10 0.260893 1 O s
37 0.206736 2 N py 33 0.144980 2 N py
60 0.123491 3 O s 2 -0.120946 1 O s
59 0.079982 3 O s 1 -0.078349 1 O s
Vector 19 Occ=2.000000D+00 E=-7.669543D-01
MO Center= -2.1D-02, -4.5D-02, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.258402 8 C s 238 0.239862 9 C s
93 0.235274 4 C s 122 0.135448 5 C s
180 0.120113 7 C s 213 0.100280 8 C s
205 -0.097340 8 C s 242 0.093453 9 C s
335 -0.091858 13 O s 234 -0.090894 9 C s
Vector 20 Occ=2.000000D+00 E=-7.084667D-01
MO Center= -1.6D-01, -2.2D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.255917 4 C s 209 -0.227341 8 C s
267 -0.158855 10 N s 275 0.147782 10 N s
269 -0.134884 10 N py 43 -0.132536 2 N s
296 0.128242 11 O s 335 0.127099 13 O s
35 0.121155 2 N s 122 0.121235 5 C s
Vector 21 Occ=2.000000D+00 E=-6.439868D-01
MO Center= 1.1D-01, 8.0D-01, 4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.257941 6 C s 180 0.221239 7 C s
122 0.200652 5 C s 35 -0.141305 2 N s
64 0.108860 3 O s 267 -0.104151 10 N s
68 0.096725 3 O s 147 -0.093941 6 C s
155 0.093521 6 C s 39 -0.088825 2 N s
Vector 22 Occ=2.000000D+00 E=-5.975081D-01
MO Center= -1.8D-01, -2.0D-01, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.325034 9 C s 267 -0.195750 10 N s
35 -0.156208 2 N s 296 0.141906 11 O s
122 -0.136204 5 C s 300 0.133126 11 O s
242 0.128621 9 C s 6 0.124102 1 O s
234 -0.118672 9 C s 10 0.110906 1 O s
Vector 23 Occ=2.000000D+00 E=-5.555424D-01
MO Center= 1.7D-01, 7.8D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.283253 7 C s 122 0.269593 5 C s
35 -0.177671 2 N s 126 0.130142 5 C s
64 0.124541 3 O s 68 0.121521 3 O s
364 0.110228 14 O s 267 0.105939 10 N s
184 -0.104221 7 C s 211 -0.104669 8 C py
Vector 24 Occ=2.000000D+00 E=-4.996325D-01
MO Center= 9.6D-01, -8.7D-01, 1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.224574 10 N s 300 -0.205231 11 O s
335 -0.194134 13 O s 339 -0.183146 13 O s
296 -0.171126 11 O s 209 -0.165021 8 C s
271 0.127491 10 N s 238 0.111510 9 C s
366 0.109120 14 O py 213 -0.105638 8 C s
Vector 25 Occ=2.000000D+00 E=-4.681797D-01
MO Center= -4.1D-01, 3.5D-01, -4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.219771 6 C s 35 0.191149 2 N s
68 -0.187366 3 O s 64 -0.176937 3 O s
93 -0.165547 4 C s 10 -0.153215 1 O s
6 -0.143566 1 O s 182 0.133361 7 C py
39 0.107174 2 N s 238 0.106046 9 C s
Vector 26 Occ=2.000000D+00 E=-4.498749D-01
MO Center= -1.6D-01, -2.9D-01, -1.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.154738 1 O s 300 0.147367 11 O s
6 0.137816 1 O s 296 0.134848 11 O s
68 0.132812 3 O s 269 0.119863 10 N py
35 -0.118929 2 N s 64 0.117624 3 O s
8 0.116841 1 O py 66 -0.114022 3 O py
Vector 27 Occ=2.000000D+00 E=-4.305281D-01
MO Center= 9.8D-01, -1.8D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240681 10 N px 270 -0.226359 10 N pz
264 0.157582 10 N px 272 0.152598 10 N px
266 -0.148207 10 N pz 274 -0.143477 10 N pz
297 0.128703 11 O px 336 0.129230 13 O px
338 -0.121406 13 O pz 299 -0.120532 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.219723D-01
MO Center= 1.2D-01, 8.2D-01, 4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.170957 1 O s 151 0.154346 6 C s
6 0.153329 1 O s 366 -0.126002 14 O py
367 0.126024 14 O pz 95 -0.115690 4 C py
8 0.110796 1 O py 365 0.106719 14 O px
321 0.104138 12 H s 122 -0.100949 5 C s
Vector 29 Occ=2.000000D+00 E=-4.173087D-01
MO Center= 3.3D-01, -1.7D+00, 5.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.263459 13 O s 335 0.213340 13 O s
337 -0.192524 13 O py 269 0.171719 10 N py
130 0.152758 5 C s 159 -0.140536 6 C s
300 -0.139587 11 O s 333 -0.135389 13 O py
341 -0.124452 13 O py 101 0.122158 4 C s
Vector 30 Occ=2.000000D+00 E=-4.155553D-01
MO Center= -1.9D+00, 6.0D-01, -2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.242332 2 N px 38 -0.228371 2 N pz
32 0.158743 2 N px 40 0.154900 2 N px
34 -0.149590 2 N pz 42 -0.145826 2 N pz
7 0.131558 1 O px 65 0.128740 3 O px
9 -0.123772 1 O pz 67 -0.121153 3 O pz
Vector 31 Occ=2.000000D+00 E=-4.003334D-01
MO Center= -5.3D-01, -3.3D-01, -5.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.181736 3 O s 37 0.157208 2 N py
66 -0.151408 3 O py 64 0.146200 3 O s
93 -0.137081 4 C s 300 -0.137682 11 O s
10 -0.122243 1 O s 296 -0.114395 11 O s
240 -0.108535 9 C py 270 0.108522 10 N pz
Vector 32 Occ=2.000000D+00 E=-3.896855D-01
MO Center= -8.4D-01, 6.8D-01, -9.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.164905 2 N py 10 -0.148549 1 O s
68 0.146360 3 O s 93 0.143073 4 C s
8 -0.136167 1 O py 389 -0.125612 15 H s
64 0.117163 3 O s 124 -0.116306 5 C py
6 -0.112558 1 O s 122 -0.109972 5 C s
Vector 33 Occ=2.000000D+00 E=-3.612781D-01
MO Center= 1.8D-01, 2.0D-02, 1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.129709 9 C pz 368 0.128675 14 O s
239 0.126599 9 C px 182 0.119787 7 C py
364 0.115314 14 O s 366 0.115311 14 O py
399 -0.111830 16 H s 212 -0.101173 8 C pz
210 -0.100244 8 C px 130 -0.097301 5 C s
Vector 34 Occ=2.000000D+00 E=-3.034070D-01
MO Center= -1.3D-01, 5.4D-01, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.191338 4 C py 240 -0.185732 9 C py
124 -0.146720 5 C py 91 0.132504 4 C py
236 -0.131302 9 C py 399 0.126595 16 H s
180 0.120306 7 C s 398 0.112492 16 H s
99 0.111459 4 C py 244 -0.109883 9 C py
Vector 35 Occ=2.000000D+00 E=-2.910062D-01
MO Center= 1.2D+00, 4.7D-01, 1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.196408 14 O px 367 -0.183723 14 O pz
369 0.171007 14 O px 371 -0.160197 14 O pz
181 0.151781 7 C px 183 -0.144671 7 C pz
361 0.133819 14 O px 363 -0.125173 14 O pz
177 0.098305 7 C px 179 -0.093717 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.677201D-01
MO Center= 1.0D+00, 8.3D-01, 9.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.186620 14 O py 368 0.163705 14 O s
365 0.155995 14 O px 367 0.146980 14 O pz
130 -0.143910 5 C s 370 0.141130 14 O py
362 0.130466 14 O py 369 0.128928 14 O px
371 0.122865 14 O pz 188 0.120141 7 C s
Vector 37 Occ=2.000000D+00 E=-2.558839D-01
MO Center= 5.5D-01, 6.3D-01, 5.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.187096 11 O py 302 0.177362 11 O py
389 0.146475 15 H s 124 0.140207 5 C py
182 0.134565 7 C py 294 0.130031 11 O py
388 0.109527 15 H s 125 -0.108638 5 C pz
154 0.106338 6 C pz 366 -0.104732 14 O py
Vector 38 Occ=2.000000D+00 E=-2.356011D-01
MO Center= 4.3D-01, 4.7D-02, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.154865 14 O px 367 -0.146484 14 O pz
369 0.138162 14 O px 239 -0.131406 9 C px
371 -0.130877 14 O pz 94 -0.130119 4 C px
241 0.123846 9 C pz 96 0.122337 4 C pz
297 0.110289 11 O px 361 0.105788 14 O px
Vector 39 Occ=2.000000D+00 E=-2.143326D-01
MO Center= 1.0D+00, -1.9D+00, 1.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.217198 11 O px 338 0.211810 13 O pz
336 -0.208053 13 O px 301 0.200761 11 O px
299 -0.197538 11 O pz 342 0.191907 13 O pz
340 -0.187522 13 O px 303 -0.183278 11 O pz
293 0.149389 11 O px 334 0.145480 13 O pz
Vector 40 Occ=2.000000D+00 E=-2.136868D-01
MO Center= 4.7D-01, -1.4D+00, 6.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.202760 13 O py 341 0.176412 13 O py
298 0.168259 11 O py 302 0.158161 11 O py
338 -0.148784 13 O pz 336 -0.145634 13 O px
333 0.142172 13 O py 342 -0.142417 13 O pz
340 -0.139713 13 O px 275 -0.126316 10 N s
Vector 41 Occ=2.000000D+00 E=-2.025016D-01
MO Center= -1.5D+00, -8.3D-02, -1.6D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.195277 2 N s 67 -0.190424 3 O pz
65 -0.174594 3 O px 71 -0.174428 3 O pz
9 -0.173422 1 O pz 7 -0.166530 1 O px
69 -0.158828 3 O px 13 -0.154627 1 O pz
11 -0.150010 1 O px 63 -0.134236 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.009166D-01
MO Center= -2.2D+00, 5.9D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.233292 3 O px 7 0.225161 1 O px
67 0.219236 3 O pz 9 -0.211902 1 O pz
69 -0.212445 3 O px 11 0.204336 1 O px
71 0.199616 3 O pz 13 -0.192282 1 O pz
61 -0.160291 3 O px 3 0.154572 1 O px
Vector 43 Occ=2.000000D+00 E=-1.907338D-01
MO Center= 1.0D+00, -1.3D+00, 1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.310639 11 O py 302 0.299449 11 O py
294 0.215294 11 O py 338 0.180506 13 O pz
366 0.165886 14 O py 336 0.164136 13 O px
342 0.162311 13 O pz 340 0.145927 13 O px
370 0.129902 14 O py 334 0.125777 13 O pz
Vector 44 Occ=2.000000D+00 E=-1.772340D-01
MO Center= -2.0D+00, 6.2D-01, -2.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.340066 6 C s 130 0.311155 5 C s
101 0.266921 4 C s 188 -0.261963 7 C s
133 0.254222 5 C pz 131 0.251157 5 C px
8 -0.213001 1 O py 66 -0.209002 3 O py
162 0.188483 6 C pz 12 -0.184917 1 O py
Vector 45 Occ=2.000000D+00 E=-1.476698D-01
MO Center= 1.3D-01, 3.1D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177040 8 C px 212 -0.166492 8 C pz
214 0.156593 8 C px 123 -0.148049 5 C px
216 -0.147756 8 C pz 125 0.139433 5 C pz
127 -0.118027 5 C px 206 0.115608 8 C px
129 0.111196 5 C pz 94 -0.109873 4 C px
Vector 46 Occ=2.000000D+00 E=-1.123921D-01
MO Center= 3.9D-01, 8.6D-01, 3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.141576 6 C px 365 -0.141181 14 O px
369 -0.136601 14 O px 154 -0.133300 6 C pz
367 0.133262 14 O pz 371 0.128894 14 O pz
239 -0.116422 9 C px 181 0.114131 7 C px
156 0.111722 6 C px 185 0.109552 7 C px
Vector 47 Occ=2.000000D+00 E=-4.826153D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.354056 6 C s 153 0.266719 6 C py
151 0.233596 6 C s 157 0.230108 6 C py
149 0.188476 6 C py 159 0.118211 6 C s
152 0.113632 6 C px 122 -0.105630 5 C s
372 -0.096829 14 O s 390 -0.096190 15 H s
Vector 48 Occ=0.000000D+00 E= 9.749046D-03
MO Center= 2.7D-01, -1.1D+00, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.242208 10 N px 274 -0.227539 10 N pz
268 0.211441 10 N px 270 -0.198609 10 N pz
301 -0.160209 11 O px 340 -0.160548 13 O px
303 0.150441 11 O pz 342 0.150752 13 O pz
297 -0.143057 11 O px 336 -0.143713 13 O px
Vector 49 Occ=0.000000D+00 E= 2.868057D-02
MO Center= -8.6D-01, 4.9D-01, -9.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.236403 2 N px 42 -0.222354 2 N pz
36 0.203713 2 N px 38 -0.191707 2 N pz
69 -0.155281 3 O px 11 -0.151744 1 O px
185 0.150807 7 C px 71 0.146109 3 O pz
13 0.142746 1 O pz 187 -0.142130 7 C pz
Vector 50 Occ=0.000000D+00 E= 1.052112D-01
MO Center= -5.9D-02, -1.1D+00, 4.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.471836 16 H s 248 3.429282 9 C py
275 -3.062265 10 N s 219 -2.680692 8 C py
43 -2.441107 2 N s 130 -1.763107 5 C s
247 1.724312 9 C px 391 1.723376 15 H s
104 -1.555340 4 C pz 102 -1.528475 4 C px
Vector 51 Occ=0.000000D+00 E= 1.174943D-01
MO Center= 5.7D-01, 1.7D+00, 4.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.713224 15 H s 133 3.774617 5 C pz
132 -3.647463 5 C py 131 3.228927 5 C px
159 -2.791360 6 C s 323 -2.645503 12 H s
191 2.301233 7 C pz 43 -2.026754 2 N s
189 2.020262 7 C px 104 -1.851264 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.240952D-01
MO Center= 1.2D-01, -1.9D-02, 1.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.667335 16 H s 159 5.202663 6 C s
391 -4.756768 15 H s 133 -4.557276 5 C pz
248 4.487659 9 C py 130 -4.214374 5 C s
131 -4.130195 5 C px 188 3.907949 7 C s
101 -3.682610 4 C s 190 3.256959 7 C py
Vector 53 Occ=0.000000D+00 E= 1.273192D-01
MO Center= 3.5D-01, 3.2D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.585996 8 C px 220 -0.557719 8 C pz
247 -0.465683 9 C px 249 0.436717 9 C pz
131 0.352001 5 C px 160 -0.321463 6 C px
133 -0.315974 5 C pz 162 0.316516 6 C pz
214 0.285773 8 C px 216 -0.269560 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.381980D-01
MO Center= -2.1D-01, 6.5D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.855587 4 C px 104 -0.788931 4 C pz
247 -0.528677 9 C px 249 0.485839 9 C pz
131 -0.432753 5 C px 133 0.391015 5 C pz
44 -0.315828 2 N px 98 0.304193 4 C px
46 0.294527 2 N pz 100 -0.283872 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.536399D-01
MO Center= 4.8D-03, -3.8D-01, 3.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.489444 10 N s 43 6.744134 2 N s
130 -4.291372 5 C s 219 3.802312 8 C py
101 -3.669565 4 C s 401 3.498766 16 H s
246 -2.973584 9 C s 104 2.564442 4 C pz
217 -2.480518 8 C s 102 2.441237 4 C px
Vector 56 Occ=0.000000D+00 E= 1.567412D-01
MO Center= -4.0D-01, -1.9D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.234651 2 N s 104 5.255304 4 C pz
102 4.650931 4 C px 159 4.614316 6 C s
219 -4.388550 8 C py 130 -4.337996 5 C s
220 3.948139 8 C pz 275 -3.807992 10 N s
101 -3.636575 4 C s 218 3.313527 8 C px
Vector 57 Occ=0.000000D+00 E= 1.693047D-01
MO Center= -9.7D-02, 3.7D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.426381 9 C px 249 -0.379706 9 C pz
189 0.334262 7 C px 191 -0.278162 7 C pz
131 0.213534 5 C px 243 -0.197559 9 C px
245 0.188305 9 C pz 104 -0.137469 4 C pz
133 -0.133703 5 C pz 127 -0.128300 5 C px
Vector 58 Occ=0.000000D+00 E= 1.743204D-01
MO Center= 1.2D+00, 8.6D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.364939 6 C s 130 -4.781052 5 C s
191 -3.510923 7 C pz 101 -3.470834 4 C s
103 -3.278760 4 C py 189 -3.056629 7 C px
219 -2.887943 8 C py 14 -2.862000 1 O s
133 -2.862051 5 C pz 190 2.843415 7 C py
Vector 59 Occ=0.000000D+00 E= 1.980355D-01
MO Center= 1.6D-01, 5.6D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.063164 8 C px 220 -0.986152 8 C pz
102 -0.696614 4 C px 104 0.655305 4 C pz
189 0.510817 7 C px 191 -0.470415 7 C pz
276 -0.438271 10 N px 131 -0.423106 5 C px
278 0.416107 10 N pz 133 0.375389 5 C pz
Vector 60 Occ=0.000000D+00 E= 2.007222D-01
MO Center= 1.2D-01, 8.0D-01, 4.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.176479 5 C s 159 -8.864863 6 C s
101 8.143920 4 C s 275 6.101004 10 N s
190 -5.706681 7 C py 162 5.536814 6 C pz
160 5.206044 6 C px 103 4.887418 4 C py
188 -4.796323 7 C s 343 -4.574086 13 O s
Vector 61 Occ=0.000000D+00 E= 2.012613D-01
MO Center= 2.2D-01, 7.8D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.992557 9 C pz 247 0.986303 9 C px
162 0.570089 6 C pz 191 0.435114 7 C pz
189 -0.426320 7 C px 160 -0.414140 6 C px
104 0.349255 4 C pz 102 -0.341321 4 C px
133 0.218342 5 C pz 130 0.180181 5 C s
Vector 62 Occ=0.000000D+00 E= 2.051951D-01
MO Center= -7.9D-02, 1.2D+00, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.200099 2 N s 130 -11.141836 5 C s
159 10.702488 6 C s 101 -8.587462 4 C s
188 7.493957 7 C s 162 -6.355221 6 C pz
131 -6.131780 5 C px 133 -6.084448 5 C pz
160 -5.834579 6 C px 103 -5.648030 4 C py
Vector 63 Occ=0.000000D+00 E= 2.125170D-01
MO Center= -2.5D-01, -8.5D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.840901 2 N s 275 -6.404925 10 N s
159 6.272306 6 C s 104 6.219622 4 C pz
102 5.415700 4 C px 220 5.327395 8 C pz
103 -4.820729 4 C py 218 4.792490 8 C px
133 -4.537917 5 C pz 249 -4.334232 9 C pz
Vector 64 Occ=0.000000D+00 E= 2.229444D-01
MO Center= -1.0D+00, -1.1D+00, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.751390 9 C py 401 7.558064 16 H s
275 -5.928929 10 N s 219 -5.299614 8 C py
130 -3.813365 5 C s 14 3.167511 1 O s
43 -3.094057 2 N s 246 -2.954293 9 C s
103 -2.909078 4 C py 101 -2.868415 4 C s
Vector 65 Occ=0.000000D+00 E= 2.332168D-01
MO Center= -3.3D-01, 1.9D+00, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.641278 6 C s 133 -12.289596 5 C pz
131 -11.337387 5 C px 130 -10.828974 5 C s
188 10.831273 7 C s 101 -10.278495 4 C s
190 8.306471 7 C py 391 -8.082202 15 H s
162 -6.926436 6 C pz 160 -6.375543 6 C px
Vector 66 Occ=0.000000D+00 E= 2.415860D-01
MO Center= 5.1D-02, 8.2D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.513697 4 C px 189 2.375656 7 C px
218 -2.376865 8 C px 104 -2.322123 4 C pz
191 -2.303493 7 C pz 220 2.244108 8 C pz
131 -1.830970 5 C px 133 1.660545 5 C pz
44 -0.592155 2 N px 46 0.547079 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.427180D-01
MO Center= 2.4D-01, 9.5D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.827908 10 N s 391 7.709821 15 H s
132 -7.360918 5 C py 133 6.836970 5 C pz
248 -6.081827 9 C py 131 5.742164 5 C px
219 5.658311 8 C py 159 -5.498306 6 C s
103 5.080086 4 C py 304 -4.645747 11 O s
Vector 68 Occ=0.000000D+00 E= 2.473918D-01
MO Center= 1.5D-01, 6.6D-01, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.785903 9 C px 249 -2.640708 9 C pz
218 -2.347119 8 C px 220 2.179292 8 C pz
102 -1.893992 4 C px 104 1.800707 4 C pz
160 1.217765 6 C px 162 -1.060899 6 C pz
276 0.385192 10 N px 189 0.363597 7 C px
Vector 69 Occ=0.000000D+00 E= 2.507200D-01
MO Center= 1.4D-01, 4.9D-01, 1.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.895295 10 N s 159 -10.282681 6 C s
130 8.681322 5 C s 101 6.634050 4 C s
219 5.907499 8 C py 132 4.824938 5 C py
220 -4.607635 8 C pz 188 -4.350508 7 C s
304 -4.326148 11 O s 162 4.178169 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.556498D-01
MO Center= 7.5D-01, -4.3D-01, 8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.846092 11 O s 343 -6.394993 13 O s
278 -5.252085 10 N pz 276 -5.224963 10 N px
401 -4.058135 16 H s 188 3.868415 7 C s
277 -3.320501 10 N py 162 -3.246421 6 C pz
72 -3.119644 3 O s 159 2.951576 6 C s
Vector 71 Occ=0.000000D+00 E= 2.635391D-01
MO Center= 2.5D-01, 8.1D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.662976 10 N s 43 11.046150 2 N s
219 9.750509 8 C py 130 -9.031108 5 C s
101 -6.666231 4 C s 188 6.644333 7 C s
133 -6.471473 5 C pz 131 -6.373048 5 C px
161 6.164688 6 C py 14 -5.614894 1 O s
Vector 72 Occ=0.000000D+00 E= 2.652505D-01
MO Center= 4.3D-01, 1.1D+00, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.993648 8 C px 189 -5.681528 7 C px
220 -5.554253 8 C pz 102 5.445038 4 C px
191 5.383230 7 C pz 104 -5.315810 4 C pz
247 -4.999364 9 C px 249 4.734792 9 C pz
160 4.694174 6 C px 131 -4.652812 5 C px
Vector 73 Occ=0.000000D+00 E= 2.671651D-01
MO Center= 9.5D-02, 2.3D-01, 7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.591632 2 N s 104 7.954691 4 C pz
102 7.534650 4 C px 72 -5.957784 3 O s
275 4.983800 10 N s 248 -4.728578 9 C py
401 -4.189435 16 H s 101 -3.927603 4 C s
191 -3.484889 7 C pz 131 -3.351522 5 C px
Vector 74 Occ=0.000000D+00 E= 2.787398D-01
MO Center= -1.4D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.124132 8 C px 102 2.087602 4 C px
220 -1.859311 8 C pz 104 -1.831284 4 C pz
247 -1.470959 9 C px 249 1.283154 9 C pz
44 -1.019438 2 N px 276 -1.010952 10 N px
46 0.934110 2 N pz 131 -0.933402 5 C px
Vector 75 Occ=0.000000D+00 E= 2.799529D-01
MO Center= 4.0D-02, -2.5D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.253232 8 C pz 249 -8.028525 9 C pz
218 7.554547 8 C px 247 -7.425145 9 C px
304 6.857437 11 O s 104 6.299041 4 C pz
275 -5.701363 10 N s 276 -5.644018 10 N px
278 -5.626112 10 N pz 102 5.547623 4 C px
Vector 76 Occ=0.000000D+00 E= 2.837933D-01
MO Center= -2.2D-01, 4.7D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.638432 5 C s 103 12.447175 4 C py
45 -10.084828 2 N py 14 8.701753 1 O s
275 -8.456806 10 N s 248 -8.124160 9 C py
101 7.737000 4 C s 188 -7.448438 7 C s
190 -7.434604 7 C py 159 -7.261128 6 C s
Vector 77 Occ=0.000000D+00 E= 2.915148D-01
MO Center= 1.8D-01, -4.3D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.151108 2 N s 133 -7.408092 5 C pz
131 -7.190773 5 C px 104 6.821504 4 C pz
101 -6.386110 4 C s 102 6.256655 4 C px
159 6.063396 6 C s 130 -5.903596 5 C s
72 -5.850505 3 O s 45 -4.032749 2 N py
Vector 78 Occ=0.000000D+00 E= 2.990180D-01
MO Center= -6.1D-01, 4.4D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.917782 11 O s 343 -5.681595 13 O s
276 -4.830499 10 N px 278 -4.831808 10 N pz
130 -3.510420 5 C s 219 3.471941 8 C py
277 -3.289018 10 N py 161 3.033010 6 C py
190 -3.041215 7 C py 14 2.947173 1 O s
Vector 79 Occ=0.000000D+00 E= 3.078174D-01
MO Center= 2.8D-01, 2.6D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.592361 6 C s 130 -20.865935 5 C s
101 -17.204599 4 C s 43 17.084797 2 N s
188 15.839794 7 C s 275 -15.111232 10 N s
162 -14.792314 6 C pz 131 -14.413943 5 C px
133 -14.254089 5 C pz 160 -13.370796 6 C px
Vector 80 Occ=0.000000D+00 E= 3.100038D-01
MO Center= 1.5D-01, 1.1D+00, 5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.541253 5 C px 162 2.320764 6 C pz
160 -1.898664 6 C px 133 -1.862674 5 C pz
102 -1.832816 4 C px 247 1.725517 9 C px
249 -1.673500 9 C pz 104 1.500050 4 C pz
218 -1.404788 8 C px 191 -1.272301 7 C pz
Vector 81 Occ=0.000000D+00 E= 3.184534D-01
MO Center= 8.5D-01, -4.0D-01, 9.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.416194 10 N s 219 11.550920 8 C py
130 -9.877935 5 C s 304 -8.132520 11 O s
162 -7.890010 6 C pz 220 -6.935002 8 C pz
160 -6.816052 6 C px 161 6.683858 6 C py
188 5.767653 7 C s 101 -5.722709 4 C s
Vector 82 Occ=0.000000D+00 E= 3.212586D-01
MO Center= -4.5D-01, 1.2D+00, -5.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.485737 6 C s 130 -28.503997 5 C s
188 26.761782 7 C s 101 -21.859748 4 C s
131 -18.245616 5 C px 133 -18.334049 5 C pz
162 -18.086129 6 C pz 160 -16.225071 6 C px
43 -15.277395 2 N s 190 14.507211 7 C py
Vector 83 Occ=0.000000D+00 E= 3.270533D-01
MO Center= -3.0D-02, -3.2D-01, -1.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 -0.898224 7 C px 305 0.894625 11 O px
102 0.882642 4 C px 307 -0.847836 11 O pz
191 0.792214 7 C pz 104 -0.777894 4 C pz
15 -0.653937 1 O px 17 0.611924 1 O pz
160 0.579225 6 C px 344 -0.463038 13 O px
Vector 84 Occ=0.000000D+00 E= 3.381948D-01
MO Center= -3.8D-01, -8.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.528774 4 C px 218 -3.438239 8 C px
104 -3.362186 4 C pz 220 3.244063 8 C pz
189 1.825663 7 C px 191 -1.734936 7 C pz
133 1.627051 5 C pz 131 -1.497658 5 C px
44 -1.350452 2 N px 46 1.213144 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.408988D-01
MO Center= -2.7D-01, 1.9D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -14.092865 5 C s 43 12.816638 2 N s
101 -11.196688 4 C s 159 10.188767 6 C s
190 10.155808 7 C py 162 -8.097732 6 C pz
160 -7.525394 6 C px 188 7.498776 7 C s
275 6.801603 10 N s 131 -5.207499 5 C px
Vector 86 Occ=0.000000D+00 E= 3.450299D-01
MO Center= 1.3D-01, 7.3D-01, 7.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 47.521827 5 C s 159 -46.420402 6 C s
188 -39.465938 7 C s 101 36.898130 4 C s
162 31.286291 6 C pz 131 30.914447 5 C px
133 30.508594 5 C pz 160 27.694033 6 C px
132 24.971413 5 C py 190 -19.935935 7 C py
Vector 87 Occ=0.000000D+00 E= 3.619067D-01
MO Center= 6.1D-01, -3.0D-01, 6.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.341435 5 C s 159 -14.270913 6 C s
188 -12.683484 7 C s 101 12.162276 4 C s
162 10.330882 6 C pz 133 9.827130 5 C pz
131 9.706727 5 C px 160 9.287103 6 C px
190 -8.809258 7 C py 275 -7.299166 10 N s
Vector 88 Occ=0.000000D+00 E= 3.707420D-01
MO Center= -5.2D-01, -3.6D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.779866 7 C px 191 -2.539096 7 C pz
160 -2.060580 6 C px 162 1.957285 6 C pz
131 1.288347 5 C px 247 -1.185532 9 C px
220 1.168867 8 C pz 218 -1.151560 8 C px
133 -1.139573 5 C pz 73 1.095640 3 O px
Vector 89 Occ=0.000000D+00 E= 3.726981D-01
MO Center= -7.9D-02, -3.9D-01, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.447753 5 C s 249 -6.914019 9 C pz
247 -6.522396 9 C px 101 5.890808 4 C s
304 5.749908 11 O s 43 -4.903216 2 N s
278 -4.864874 10 N pz 276 -4.729406 10 N px
401 -4.659945 16 H s 190 -4.210513 7 C py
Vector 90 Occ=0.000000D+00 E= 3.758185D-01
MO Center= 4.2D-02, -7.1D-02, 4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 6.788566 6 C pz 160 6.095399 6 C px
132 5.692104 5 C py 191 -5.694490 7 C pz
189 -5.601290 7 C px 304 5.277786 11 O s
277 -5.005291 10 N py 343 -5.014888 13 O s
130 4.624329 5 C s 159 -4.553180 6 C s
Vector 91 Occ=0.000000D+00 E= 3.811461D-01
MO Center= -3.6D-01, 4.0D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.919385 5 C s 159 -22.882263 6 C s
101 19.919496 4 C s 188 -16.306797 7 C s
131 15.197769 5 C px 133 14.783148 5 C pz
132 14.653356 5 C py 162 13.630652 6 C pz
160 12.040719 6 C px 190 -11.569705 7 C py
Vector 92 Occ=0.000000D+00 E= 3.891103D-01
MO Center= -6.5D-01, 7.8D-03, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.386001 9 C py 130 -5.996867 5 C s
401 5.924775 16 H s 247 5.542548 9 C px
249 5.082925 9 C pz 190 4.578151 7 C py
219 -4.188467 8 C py 400 4.108247 16 H s
102 -3.942563 4 C px 104 -3.872787 4 C pz
Vector 93 Occ=0.000000D+00 E= 3.949018D-01
MO Center= 5.5D-01, -1.1D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.990357 6 C s 130 22.913793 5 C s
101 19.266610 4 C s 133 17.543114 5 C pz
188 -17.462020 7 C s 131 17.090043 5 C px
190 -14.010777 7 C py 162 13.586457 6 C pz
160 12.175337 6 C px 103 9.286011 4 C py
Vector 94 Occ=0.000000D+00 E= 3.967000D-01
MO Center= 4.1D-01, -1.5D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.627278 10 N px 278 -2.634528 10 N pz
44 1.911724 2 N px 46 -1.813695 2 N pz
305 -1.547440 11 O px 307 1.455537 11 O pz
15 -1.251496 1 O px 17 1.169774 1 O pz
344 -0.992105 13 O px 346 0.950879 13 O pz
Vector 95 Occ=0.000000D+00 E= 4.024085D-01
MO Center= 3.8D-01, 8.2D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.909216 6 C s 130 13.397719 5 C s
133 12.951599 5 C pz 131 12.093509 5 C px
101 11.584388 4 C s 188 -10.090238 7 C s
190 -9.481715 7 C py 162 7.406485 6 C pz
160 6.742213 6 C px 103 5.828490 4 C py
Vector 96 Occ=0.000000D+00 E= 4.069562D-01
MO Center= 1.7D-02, -9.5D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.812950 8 C px 220 -6.596757 8 C pz
276 -5.281139 10 N px 278 5.040439 10 N pz
189 -3.588900 7 C px 191 3.485013 7 C pz
44 3.392463 2 N px 46 -3.131394 2 N pz
102 -2.380343 4 C px 104 2.139034 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.084415D-01
MO Center= -1.3D-01, 4.7D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.425420 5 C s 159 -21.599646 6 C s
188 -17.253446 7 C s 103 16.844496 4 C py
101 15.481867 4 C s 133 15.368788 5 C pz
131 14.422409 5 C px 45 -12.732926 2 N py
162 10.478910 6 C pz 160 9.473399 6 C px
Vector 98 Occ=0.000000D+00 E= 4.233327D-01
MO Center= 3.8D-01, 3.4D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.061623 5 C s 159 -8.056880 6 C s
277 -7.588315 10 N py 190 -7.402482 7 C py
219 7.146213 8 C py 343 -6.709497 13 O s
101 5.914586 4 C s 103 5.699689 4 C py
162 5.494010 6 C pz 160 5.212600 6 C px
Vector 99 Occ=0.000000D+00 E= 4.307081D-01
MO Center= 9.5D-02, 3.0D-01, 5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.028510 4 C px 104 -5.509856 4 C pz
189 -5.175883 7 C px 218 5.064402 8 C px
191 4.850448 7 C pz 220 -4.418877 8 C pz
44 -4.343335 2 N px 247 -4.259552 9 C px
46 4.166144 2 N pz 249 3.945565 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.320154D-01
MO Center= 5.0D-01, -1.1D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.797134 5 C s 159 -11.269571 6 C s
101 9.265937 4 C s 133 7.537978 5 C pz
188 -7.502360 7 C s 190 -7.516257 7 C py
131 7.442257 5 C px 162 6.282858 6 C pz
132 6.251111 5 C py 160 5.812091 6 C px
Vector 101 Occ=0.000000D+00 E= 4.413217D-01
MO Center= -1.4D-01, -1.4D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.244079 6 C s 103 -12.699855 4 C py
133 -12.353727 5 C pz 130 -12.107280 5 C s
131 -11.588751 5 C px 248 11.554492 9 C py
188 11.132959 7 C s 101 -10.523920 4 C s
220 10.329752 8 C pz 218 9.122982 8 C px
Vector 102 Occ=0.000000D+00 E= 4.486156D-01
MO Center= 2.6D-02, 1.0D-01, 1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.256391 5 C s 159 -21.767186 6 C s
190 -17.247938 7 C py 101 17.051156 4 C s
131 14.962776 5 C px 162 15.028890 6 C pz
133 14.867194 5 C pz 188 -14.805591 7 C s
160 13.543237 6 C px 103 11.584805 4 C py
Vector 103 Occ=0.000000D+00 E= 4.564283D-01
MO Center= 3.7D-01, 1.5D-02, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.631347 6 C s 130 -20.558808 5 C s
132 -18.142400 5 C py 101 -17.843684 4 C s
188 17.041835 7 C s 162 -15.333326 6 C pz
131 -13.520362 5 C px 160 -13.539538 6 C px
133 -12.672643 5 C pz 161 9.912882 6 C py
Vector 104 Occ=0.000000D+00 E= 4.626643D-01
MO Center= 6.3D-01, 9.1D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.919824 6 C s 190 6.915572 7 C py
372 -6.861743 14 O s 45 6.172084 2 N py
103 -6.165808 4 C py 130 -5.555389 5 C s
277 5.371789 10 N py 343 4.495878 13 O s
14 -4.320625 1 O s 43 4.311956 2 N s
Vector 105 Occ=0.000000D+00 E= 4.665629D-01
MO Center= -2.5D-01, -9.2D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.794170 10 N s 159 -8.557141 6 C s
304 -7.342750 11 O s 219 7.297316 8 C py
277 -6.650106 10 N py 104 -6.069067 4 C pz
213 5.893831 8 C s 97 -5.634803 4 C s
343 -5.479517 13 O s 102 -5.233072 4 C px
Vector 106 Occ=0.000000D+00 E= 4.782979D-01
MO Center= -7.9D-01, 5.0D-01, -8.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.352974 6 C s 130 34.673211 5 C s
188 -29.117796 7 C s 101 27.260083 4 C s
133 27.256164 5 C pz 131 26.768247 5 C px
162 19.712657 6 C pz 160 17.519087 6 C px
190 -16.679150 7 C py 103 15.745409 4 C py
Vector 107 Occ=0.000000D+00 E= 4.984710D-01
MO Center= -7.2D-01, 1.1D-01, -7.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.302788 2 N s 159 -9.749310 6 C s
72 -8.128071 3 O s 220 -6.549065 8 C pz
130 6.477939 5 C s 188 -6.129130 7 C s
191 5.849801 7 C pz 218 -5.852747 8 C px
133 5.419502 5 C pz 14 -5.283871 1 O s
Vector 108 Occ=0.000000D+00 E= 5.046997D-01
MO Center= -4.9D-02, 2.9D-01, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.265042 2 N s 104 9.726979 4 C pz
14 -9.655173 1 O s 219 -9.419292 8 C py
102 8.828668 4 C px 249 -7.536079 9 C pz
248 6.904245 9 C py 46 -6.775092 2 N pz
247 -6.461801 9 C px 44 -5.884811 2 N px
Vector 109 Occ=0.000000D+00 E= 5.081621D-01
MO Center= 2.9D-03, -6.3D-01, 6.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.169924 5 C s 159 -22.961185 6 C s
188 -22.010908 7 C s 101 20.042958 4 C s
133 19.961481 5 C pz 131 19.387973 5 C px
162 15.434181 6 C pz 160 13.621636 6 C px
190 -11.217923 7 C py 161 -9.990483 6 C py
Vector 110 Occ=0.000000D+00 E= 5.118250D-01
MO Center= 7.7D-01, 4.8D-02, 8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.773744 10 N s 219 12.107537 8 C py
43 -8.711892 2 N s 248 -8.659823 9 C py
72 6.659772 3 O s 372 -6.250499 14 O s
220 -5.884881 8 C pz 159 -5.723660 6 C s
133 5.448000 5 C pz 104 -5.383259 4 C pz
Vector 111 Occ=0.000000D+00 E= 5.265839D-01
MO Center= -3.8D-01, 1.9D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.709326 6 C s 275 -15.044780 10 N s
130 -14.056628 5 C s 101 -11.840069 4 C s
188 11.241639 7 C s 43 11.184471 2 N s
133 -9.391272 5 C pz 343 9.387152 13 O s
131 -9.162313 5 C px 249 6.839522 9 C pz
Vector 112 Occ=0.000000D+00 E= 5.353934D-01
MO Center= 2.1D-01, -7.2D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 21.599732 10 N s 343 -11.366488 13 O s
43 -10.489441 2 N s 372 -10.023386 14 O s
219 9.277452 8 C py 304 -8.657751 11 O s
104 -7.545232 4 C pz 322 7.484818 12 H s
102 -6.748510 4 C px 242 6.666837 9 C s
Vector 113 Occ=0.000000D+00 E= 5.556042D-01
MO Center= 6.0D-01, 4.1D-01, 6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.451323 6 C s 275 -16.216882 10 N s
130 -14.683491 5 C s 101 -11.068000 4 C s
188 10.545184 7 C s 184 10.171246 7 C s
131 -9.713095 5 C px 103 -9.586650 4 C py
133 -9.624074 5 C pz 162 -8.816455 6 C pz
Vector 114 Occ=0.000000D+00 E= 5.666536D-01
MO Center= -2.5D-01, 5.7D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.961804 2 N s 275 -12.678182 10 N s
188 -8.791996 7 C s 242 8.425452 9 C s
72 -7.438134 3 O s 126 -7.445851 5 C s
343 7.344467 13 O s 104 6.691381 4 C pz
130 6.695917 5 C s 102 6.518230 4 C px
Vector 115 Occ=0.000000D+00 E= 5.835406D-01
MO Center= -4.4D-01, 6.2D-02, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.653540 2 N s 275 21.616056 10 N s
130 -18.657153 5 C s 14 -17.435028 1 O s
101 -11.761353 4 C s 304 -11.216303 11 O s
188 10.420350 7 C s 159 10.083356 6 C s
190 9.955658 7 C py 133 -9.768247 5 C pz
Vector 116 Occ=0.000000D+00 E= 5.879827D-01
MO Center= -2.6D-01, 4.2D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.596340 3 O s 14 -8.461144 1 O s
45 7.621815 2 N py 155 6.287971 6 C s
130 -5.833531 5 C s 159 5.664374 6 C s
188 4.783842 7 C s 343 3.815481 13 O s
103 -3.670753 4 C py 133 -3.315176 5 C pz
Vector 117 Occ=0.000000D+00 E= 5.974000D-01
MO Center= -7.4D-01, 2.1D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.473417 3 O s 159 -16.764825 6 C s
45 16.222855 2 N py 43 -14.916698 2 N s
188 -14.476345 7 C s 133 13.543709 5 C pz
131 13.416350 5 C px 101 12.693484 4 C s
130 10.716415 5 C s 14 -10.446053 1 O s
Vector 118 Occ=0.000000D+00 E= 6.172797D-01
MO Center= 8.1D-01, -1.2D+00, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 30.052190 11 O s 343 -26.416561 13 O s
130 22.499412 5 C s 159 -22.362372 6 C s
101 19.021550 4 C s 276 -19.007650 10 N px
278 -19.039299 10 N pz 162 17.799947 6 C pz
190 -17.161692 7 C py 131 16.214583 5 C px
Vector 119 Occ=0.000000D+00 E= 6.254161D-01
MO Center= 1.8D-01, 4.6D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.746035 4 C px 104 -1.653413 4 C pz
218 1.514778 8 C px 220 -1.336967 8 C pz
247 -1.322037 9 C px 249 1.117125 9 C pz
133 0.915185 5 C pz 131 -0.736255 5 C px
44 -0.732020 2 N px 46 0.703991 2 N pz
Vector 120 Occ=0.000000D+00 E= 6.360746D-01
MO Center= -3.5D-01, -6.1D-01, -3.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.328578 9 C px 102 2.208063 4 C px
249 2.018352 9 C pz 218 1.902020 8 C px
104 -1.877052 4 C pz 220 -1.654099 8 C pz
44 -1.161237 2 N px 131 -1.163199 5 C px
276 -1.155668 10 N px 46 1.057563 2 N pz
Vector 121 Occ=0.000000D+00 E= 6.393235D-01
MO Center= -6.4D-01, 8.4D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.776595 1 O s 45 -20.552774 2 N py
72 -15.618251 3 O s 304 -13.713843 11 O s
275 13.613103 10 N s 249 10.430919 9 C pz
43 -10.067633 2 N s 132 -9.506957 5 C py
219 9.172482 8 C py 247 9.162894 9 C px
Vector 122 Occ=0.000000D+00 E= 6.601440D-01
MO Center= -4.1D-01, 1.1D-02, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.998053 2 N s 97 -10.751037 4 C s
130 -9.890863 5 C s 159 9.714407 6 C s
45 -9.215946 2 N py 101 -8.660746 4 C s
72 -8.379849 3 O s 275 -8.411328 10 N s
132 -8.332184 5 C py 188 7.372216 7 C s
Vector 123 Occ=0.000000D+00 E= 6.622902D-01
MO Center= -2.6D-01, 1.3D+00, -4.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.345100 2 N s 155 10.673909 6 C s
104 8.518431 4 C pz 102 7.913569 4 C px
126 -7.370363 5 C s 97 -6.087545 4 C s
249 -5.512927 9 C pz 275 5.281913 10 N s
247 -4.943116 9 C px 220 4.108472 8 C pz
Vector 124 Occ=0.000000D+00 E= 6.646847D-01
MO Center= -2.4D-01, 1.7D+00, -4.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -0.953284 5 C pz 131 0.936689 5 C px
104 0.826929 4 C pz 127 -0.790292 5 C px
129 0.758913 5 C pz 44 0.727808 2 N px
46 -0.713003 2 N pz 100 0.503723 4 C pz
102 -0.472741 4 C px 123 0.443606 5 C px
Vector 125 Occ=0.000000D+00 E= 6.739103D-01
MO Center= 4.1D-01, 3.3D-01, 5.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.299858 6 C s 184 -8.223968 7 C s
275 8.046108 10 N s 304 -7.996348 11 O s
130 -7.732503 5 C s 278 5.531616 10 N pz
276 5.400816 10 N px 101 -5.136982 4 C s
213 -5.129164 8 C s 277 4.238993 10 N py
Vector 126 Occ=0.000000D+00 E= 6.745101D-01
MO Center= 6.8D-01, 2.4D-01, 5.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.194775 6 C s 130 2.154030 5 C s
304 1.997954 11 O s 184 1.839290 7 C s
276 -1.774370 10 N px 249 -1.680897 9 C pz
275 -1.653059 10 N s 101 1.397093 4 C s
220 1.293643 8 C pz 187 -1.279272 7 C pz
Vector 127 Occ=0.000000D+00 E= 6.778752D-01
MO Center= 8.6D-01, 4.3D-01, 8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.666456 10 N s 159 -8.702698 6 C s
213 -6.411923 8 C s 219 6.180770 8 C py
322 6.057558 12 H s 103 5.955295 4 C py
130 5.818486 5 C s 184 -5.713075 7 C s
45 -5.394582 2 N py 343 -5.176138 13 O s
Vector 128 Occ=0.000000D+00 E= 7.140937D-01
MO Center= 7.5D-01, 6.2D-01, 7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -11.818415 8 C s 184 11.754089 7 C s
159 -8.817119 6 C s 188 -7.847360 7 C s
133 7.626521 5 C pz 131 7.154068 5 C px
130 6.977703 5 C s 101 6.776373 4 C s
43 -5.545658 2 N s 126 -5.378849 5 C s
Vector 129 Occ=0.000000D+00 E= 7.220131D-01
MO Center= 4.8D-01, 6.0D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 0.931238 6 C px 133 0.863610 5 C pz
44 -0.777239 2 N px 46 0.736675 2 N pz
98 0.729169 4 C px 218 -0.706262 8 C px
156 -0.641752 6 C px 100 -0.597261 4 C pz
130 0.560742 5 C s 159 -0.555994 6 C s
Vector 130 Occ=0.000000D+00 E= 7.285224D-01
MO Center= 6.1D-01, 9.1D-01, 5.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.384612 6 C s 130 21.700741 5 C s
101 16.852960 4 C s 188 -16.205404 7 C s
162 14.828705 6 C pz 160 13.287248 6 C px
131 12.348609 5 C px 133 12.020273 5 C pz
132 11.778039 5 C py 190 -11.479179 7 C py
Vector 131 Occ=0.000000D+00 E= 7.341842D-01
MO Center= 3.0D-01, 3.1D-01, 2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.224766 8 C px 216 -1.212021 8 C pz
131 -1.018341 5 C px 278 0.948523 10 N pz
162 -0.822630 6 C pz 185 -0.803445 7 C px
127 0.795892 5 C px 187 0.777921 7 C pz
276 -0.691952 10 N px 129 -0.639578 5 C pz
Vector 132 Occ=0.000000D+00 E= 7.491790D-01
MO Center= -2.0D-01, 3.3D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.431045 4 C s 43 14.076283 2 N s
155 -12.587904 6 C s 126 10.931831 5 C s
242 10.757132 9 C s 213 -9.409125 8 C s
184 8.522252 7 C s 275 7.526343 10 N s
130 -6.360124 5 C s 14 -5.416232 1 O s
Vector 133 Occ=0.000000D+00 E= 7.564110D-01
MO Center= -1.1D-01, 1.1D+00, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.216749 4 C px 100 -1.146278 4 C pz
243 -0.831690 9 C px 245 0.792021 9 C pz
185 0.734204 7 C px 187 -0.708861 7 C pz
44 -0.697699 2 N px 46 0.664138 2 N pz
156 -0.654764 6 C px 189 -0.645543 7 C px
Vector 134 Occ=0.000000D+00 E= 7.745549D-01
MO Center= 2.2D-01, 2.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.496894 6 C s 130 17.311183 5 C s
101 14.119228 4 C s 133 13.646370 5 C pz
131 12.954543 5 C px 188 -12.404102 7 C s
190 -11.352904 7 C py 103 10.865897 4 C py
248 -9.756786 9 C py 162 9.438653 6 C pz
Vector 135 Occ=0.000000D+00 E= 7.899711D-01
MO Center= -1.7D-01, 8.7D-01, -2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -11.808550 5 C s 97 10.951439 4 C s
43 -8.926096 2 N s 184 -7.353099 7 C s
132 -6.626311 5 C py 275 5.667291 10 N s
390 4.779861 15 H s 14 4.613261 1 O s
213 -4.433065 8 C s 104 -4.353332 4 C pz
Vector 136 Occ=0.000000D+00 E= 7.921156D-01
MO Center= 3.3D-01, 4.2D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 14.000982 12 H s 372 -11.614755 14 O s
132 -9.787003 5 C py 184 9.204535 7 C s
126 -7.456915 5 C s 130 -7.359360 5 C s
159 7.060098 6 C s 162 -6.263550 6 C pz
97 5.812332 4 C s 188 5.810833 7 C s
Vector 137 Occ=0.000000D+00 E= 7.988937D-01
MO Center= 1.7D-01, 7.8D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -1.484426 6 C px 162 1.473868 6 C pz
131 1.453885 5 C px 156 1.333794 6 C px
185 -1.339614 7 C px 133 -1.303766 5 C pz
187 1.266333 7 C pz 158 -1.244004 6 C pz
189 1.230688 7 C px 127 -1.177258 5 C px
Vector 138 Occ=0.000000D+00 E= 8.052465D-01
MO Center= 1.2D-01, 7.7D-01, 4.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -0.991629 8 C s 184 0.950558 7 C s
97 0.843974 4 C s 276 -0.791612 10 N px
160 0.770064 6 C px 43 -0.683951 2 N s
189 -0.652253 7 C px 247 -0.626781 9 C px
275 0.610508 10 N s 158 0.577615 6 C pz
Vector 139 Occ=0.000000D+00 E= 8.069965D-01
MO Center= -5.3D-02, 5.4D-01, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.019643 7 C s 97 12.476859 4 C s
213 -11.871816 8 C s 155 -9.306790 6 C s
43 -8.485735 2 N s 275 7.951574 10 N s
343 -5.911440 13 O s 249 -5.846039 9 C pz
247 -5.136152 9 C px 271 -4.767651 10 N s
Vector 140 Occ=0.000000D+00 E= 8.491764D-01
MO Center= 3.7D-02, -7.7D-02, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.843757 7 C s 126 -7.399559 5 C s
39 -6.360495 2 N s 271 6.271151 10 N s
155 -6.027763 6 C s 275 -5.701050 10 N s
130 5.531731 5 C s 97 5.196067 4 C s
188 -4.203534 7 C s 248 -3.671143 9 C py
Vector 141 Occ=0.000000D+00 E= 8.561865D-01
MO Center= -5.8D-01, 1.2D-01, -6.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.998992 8 C s 39 8.914510 2 N s
130 8.383547 5 C s 275 -7.331646 10 N s
322 -6.322981 12 H s 372 6.320642 14 O s
101 6.105724 4 C s 242 -5.120003 9 C s
162 4.790003 6 C pz 184 -4.715647 7 C s
Vector 142 Occ=0.000000D+00 E= 8.617041D-01
MO Center= 3.5D-01, -4.8D-01, 4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.628510 4 C s 271 9.065085 10 N s
43 -6.619948 2 N s 155 5.576624 6 C s
244 -4.717769 9 C py 372 -4.307226 14 O s
242 -4.125299 9 C s 343 -4.130929 13 O s
130 3.944347 5 C s 304 -3.902658 11 O s
Vector 143 Occ=0.000000D+00 E= 8.856808D-01
MO Center= 2.1D-01, 1.5D+00, 9.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.427829 5 C s 213 8.418822 8 C s
155 -8.275214 6 C s 97 7.505629 4 C s
322 -6.753808 12 H s 184 -4.220216 7 C s
158 4.112014 6 C pz 43 -4.070051 2 N s
156 3.807573 6 C px 128 3.627554 5 C py
Vector 144 Occ=0.000000D+00 E= 8.903147D-01
MO Center= 6.5D-01, 2.8D-01, 6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.727052 8 C px 220 1.715071 8 C pz
189 1.643038 7 C px 191 -1.467638 7 C pz
278 -1.438788 10 N pz 276 1.421006 10 N px
160 -1.079937 6 C px 127 -0.755749 5 C px
133 -0.701137 5 C pz 162 0.645124 6 C pz
Vector 145 Occ=0.000000D+00 E= 8.926786D-01
MO Center= 1.0D-01, 4.3D-01, 5.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.712621 6 C s 126 -15.819444 5 C s
184 -13.629917 7 C s 242 10.927353 9 C s
213 4.625635 8 C s 215 4.614194 8 C py
185 4.106515 7 C px 187 4.003446 7 C pz
156 -3.802542 6 C px 158 -3.743838 6 C pz
Vector 146 Occ=0.000000D+00 E= 8.994510D-01
MO Center= -1.2D-01, 4.8D-01, -1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.020954 4 C px 104 -0.994540 4 C pz
44 -0.871187 2 N px 46 0.847562 2 N pz
40 0.626442 2 N px 42 -0.604493 2 N pz
127 -0.542790 5 C px 156 0.535221 6 C px
129 0.522057 5 C pz 158 -0.520707 6 C pz
Vector 147 Occ=0.000000D+00 E= 9.186039D-01
MO Center= 6.5D-01, 5.2D-02, 6.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.861536 8 C pz 214 0.787217 8 C px
272 -0.557807 10 N px 187 0.554975 7 C pz
185 -0.543380 7 C px 274 0.544698 10 N pz
112 0.491645 4 C dxy 327 -0.453742 12 H px
115 -0.439236 4 C dyz 329 0.429131 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.247464D-01
MO Center= -2.6D-02, 2.1D-01, -4.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.776958 9 C s 97 -19.349203 4 C s
213 -18.861050 8 C s 155 -18.365851 6 C s
126 15.487931 5 C s 184 13.665539 7 C s
271 6.554653 10 N s 244 5.000686 9 C py
304 -4.948779 11 O s 39 4.296075 2 N s
Vector 149 Occ=0.000000D+00 E= 9.443885D-01
MO Center= 3.2D-01, -6.7D-01, 4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.095642 8 C px 220 -1.952283 8 C pz
276 -1.642675 10 N px 278 1.621522 10 N pz
272 1.165868 10 N px 274 -1.142437 10 N pz
189 -0.933658 7 C px 191 0.899225 7 C pz
249 0.898179 9 C pz 247 -0.788007 9 C px
Vector 150 Occ=0.000000D+00 E= 9.469859D-01
MO Center= -3.0D-02, 7.2D-01, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.833876 5 C s 97 -10.194143 4 C s
99 -10.086728 4 C py 130 8.923098 5 C s
159 -8.012136 6 C s 101 6.887374 4 C s
184 6.769939 7 C s 128 -6.527877 5 C py
188 -6.548853 7 C s 131 6.043763 5 C px
Vector 151 Occ=0.000000D+00 E= 9.691312D-01
MO Center= -6.5D-01, 5.9D-01, -8.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.358201 9 C s 213 -3.895140 8 C s
99 3.336156 4 C py 186 -2.684937 7 C py
184 2.222707 7 C s 215 -2.134698 8 C py
104 -1.982382 4 C pz 97 -1.723902 4 C s
44 -1.654374 2 N px 127 1.661517 5 C px
Vector 152 Occ=0.000000D+00 E= 9.691911D-01
MO Center= -2.4D-01, 5.0D-01, -2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -14.866869 9 C s 213 13.542258 8 C s
99 -11.407115 4 C py 186 9.398434 7 C py
184 -8.158414 7 C s 215 7.861598 8 C py
97 6.221022 4 C s 244 -5.620892 9 C py
129 -4.369712 5 C pz 127 -4.026278 5 C px
Vector 153 Occ=0.000000D+00 E= 9.820019D-01
MO Center= 1.2D-01, -3.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.617249 8 C px 220 -1.473197 8 C pz
102 -1.342694 4 C px 104 1.308394 4 C pz
276 -1.256901 10 N px 278 1.143078 10 N pz
44 1.122694 2 N px 46 -1.099664 2 N pz
272 0.940809 10 N px 274 -0.886229 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.006725D+00
MO Center= -2.8D-01, 4.2D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.877790 8 C s 242 -8.525356 9 C s
43 6.809880 2 N s 184 6.400335 7 C s
372 -6.283018 14 O s 72 -5.331646 3 O s
130 5.018507 5 C s 248 -4.674073 9 C py
185 4.172323 7 C px 187 4.179246 7 C pz
Vector 155 Occ=0.000000D+00 E= 1.029872D+00
MO Center= 4.7D-01, 6.9D-02, 4.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -13.391768 7 C py 155 12.836392 6 C s
97 8.367491 4 C s 215 -7.892592 8 C py
242 -6.782986 9 C s 157 -6.576213 6 C py
214 -6.463540 8 C px 275 6.289262 10 N s
216 -6.098996 8 C pz 128 5.629125 5 C py
Vector 156 Occ=0.000000D+00 E= 1.034910D+00
MO Center= 5.5D-01, -9.9D-02, 5.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.641272 10 N s 39 5.071755 2 N s
97 -4.547995 4 C s 159 4.146355 6 C s
190 4.121470 7 C py 130 -3.887908 5 C s
343 -3.766185 13 O s 242 -3.731608 9 C s
133 -3.304871 5 C pz 188 3.294966 7 C s
Vector 157 Occ=0.000000D+00 E= 1.049641D+00
MO Center= 2.1D-01, -3.4D-01, 2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.198661 8 C s 271 -9.366191 10 N s
155 -8.759184 6 C s 186 7.534645 7 C py
39 -6.379413 2 N s 372 6.405059 14 O s
130 6.369380 5 C s 216 6.021890 8 C pz
97 5.979233 4 C s 242 5.757127 9 C s
Vector 158 Occ=0.000000D+00 E= 1.064271D+00
MO Center= -2.5D-01, 2.8D-01, -2.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.244115 8 C s 97 -7.439272 4 C s
43 -6.165217 2 N s 39 5.893507 2 N s
271 -4.996643 10 N s 372 -4.765456 14 O s
275 3.579206 10 N s 128 -3.389537 5 C py
186 3.313939 7 C py 130 -3.289611 5 C s
Vector 159 Occ=0.000000D+00 E= 1.109756D+00
MO Center= 3.7D-03, -3.4D-01, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.419227 9 C px 98 -1.226248 4 C px
245 -1.182248 9 C pz 100 0.968901 4 C pz
129 -0.532607 5 C pz 249 0.487800 9 C pz
405 -0.483672 16 H px 216 0.476045 8 C pz
127 0.455572 5 C px 247 -0.456774 9 C px
Vector 160 Occ=0.000000D+00 E= 1.113369D+00
MO Center= 2.6D-01, 3.5D-01, 2.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.283565 8 C s 184 -7.831404 7 C s
155 5.773808 6 C s 187 5.083040 7 C pz
185 4.501768 7 C px 99 3.790667 4 C py
245 -3.357597 9 C pz 186 -3.208450 7 C py
243 -3.135214 9 C px 157 -2.980905 6 C py
Vector 161 Occ=0.000000D+00 E= 1.134840D+00
MO Center= -4.1D-01, 6.0D-01, -5.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.085571 5 C px 129 -0.962615 5 C pz
214 0.704912 8 C px 216 -0.682330 8 C pz
98 -0.664396 4 C px 112 -0.487897 4 C dxy
115 0.489974 4 C dyz 395 -0.488653 15 H px
100 0.470227 4 C pz 397 0.455813 15 H pz
Vector 162 Occ=0.000000D+00 E= 1.144827D+00
MO Center= -1.3D-01, 2.3D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.237665 5 C s 155 -15.759408 6 C s
213 -9.602599 8 C s 97 -9.550433 4 C s
184 9.132522 7 C s 100 -8.411446 4 C pz
98 -7.966324 4 C px 242 7.736010 9 C s
43 -5.782324 2 N s 39 -5.468399 2 N s
Vector 163 Occ=0.000000D+00 E= 1.159163D+00
MO Center= 2.6D-01, -3.9D-01, 3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.962512 4 C px 243 -0.876350 9 C px
155 0.672165 6 C s 199 0.650880 7 C dxy
202 -0.646640 7 C dyz 245 0.647085 9 C pz
242 -0.634958 9 C s 405 0.627956 16 H px
301 0.607008 11 O px 407 -0.596291 16 H pz
Vector 164 Occ=0.000000D+00 E= 1.168024D+00
MO Center= 6.4D-01, -4.8D-01, 7.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -19.794803 9 C s 155 19.048022 6 C s
184 -17.786103 7 C s 215 16.198410 8 C py
126 -12.559895 5 C s 97 12.127373 4 C s
213 10.816534 8 C s 244 -9.984572 9 C py
271 8.279003 10 N s 187 7.014302 7 C pz
Vector 165 Occ=0.000000D+00 E= 1.174795D+00
MO Center= 5.3D-01, -1.1D+00, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.326712 10 N s 159 14.901097 6 C s
184 12.577501 7 C s 155 -11.193415 6 C s
130 -10.999225 5 C s 275 -10.696179 10 N s
101 -9.788530 4 C s 242 9.827707 9 C s
133 -9.175980 5 C pz 131 -8.887866 5 C px
Vector 166 Occ=0.000000D+00 E= 1.176820D+00
MO Center= -2.9D-01, -9.3D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -1.011308 10 N s 159 0.996910 6 C s
340 0.844302 13 O px 133 -0.754137 5 C pz
184 0.750998 7 C s 130 -0.740477 5 C s
275 -0.701408 10 N s 101 -0.658640 4 C s
342 -0.628411 13 O pz 301 -0.604501 11 O px
Vector 167 Occ=0.000000D+00 E= 1.185030D+00
MO Center= -9.3D-01, 1.3D-01, -1.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.674593 5 C s 69 0.670596 3 O px
71 -0.642670 3 O pz 13 0.621648 1 O pz
39 -0.612338 2 N s 11 -0.595643 1 O px
129 0.569061 5 C pz 261 -0.559847 9 C dzz
155 -0.542327 6 C s 100 -0.480603 4 C pz
Vector 168 Occ=0.000000D+00 E= 1.186752D+00
MO Center= 2.1D-01, 2.2D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.870644 2 N s 126 -14.418386 5 C s
155 10.998947 6 C s 100 8.231354 4 C pz
98 7.670320 4 C px 242 -7.033477 9 C s
129 -6.344961 5 C pz 213 5.953032 8 C s
127 -5.662128 5 C px 372 4.673493 14 O s
Vector 169 Occ=0.000000D+00 E= 1.197137D+00
MO Center= -1.6D+00, 5.7D-01, -1.7D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.360269 6 C s 130 14.437364 5 C s
188 -12.829090 7 C s 101 11.774778 4 C s
133 11.759112 5 C pz 131 11.511883 5 C px
43 -9.200810 2 N s 162 8.264075 6 C pz
72 7.703549 3 O s 160 7.348153 6 C px
Vector 170 Occ=0.000000D+00 E= 1.205671D+00
MO Center= -5.5D-01, -6.1D-01, -5.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.077028 8 C px 220 -1.077743 8 C pz
247 -0.949156 9 C px 249 0.897474 9 C pz
340 -0.836758 13 O px 276 -0.803831 10 N px
342 0.782239 13 O pz 278 0.751328 10 N pz
344 0.727631 13 O px 346 -0.693459 13 O pz
Vector 171 Occ=0.000000D+00 E= 1.217235D+00
MO Center= -5.7D-02, 1.4D-01, -7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.368874 4 C s 155 10.694977 6 C s
159 9.198075 6 C s 126 -8.657807 5 C s
130 -7.825863 5 C s 184 -7.776969 7 C s
133 -6.866678 5 C pz 131 -6.562110 5 C px
101 -6.357042 4 C s 188 6.187406 7 C s
Vector 172 Occ=0.000000D+00 E= 1.217555D+00
MO Center= -1.7D+00, 7.9D-01, -1.9D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.722001 2 N px 46 -1.620738 2 N pz
11 1.116185 1 O px 15 -1.090432 1 O px
13 -1.043075 1 O pz 17 1.018332 1 O pz
69 0.863479 3 O px 73 -0.867615 3 O px
75 0.827862 3 O pz 71 -0.813481 3 O pz
Vector 173 Occ=0.000000D+00 E= 1.224408D+00
MO Center= 1.2D+00, -1.6D+00, 1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.500352 10 N px 278 -1.392146 10 N pz
301 1.160151 11 O px 303 -1.074155 11 O pz
305 -1.010468 11 O px 307 0.946724 11 O pz
340 0.810681 13 O px 344 -0.776336 13 O px
342 -0.768432 13 O pz 346 0.748527 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.240127D+00
MO Center= 4.4D-01, -3.8D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.514153 4 C s 242 -10.405947 9 C s
213 10.172257 8 C s 126 -9.377101 5 C s
275 8.854495 10 N s 343 -8.556282 13 O s
100 6.564857 4 C pz 98 6.398381 4 C px
128 5.824310 5 C py 39 5.643622 2 N s
Vector 175 Occ=0.000000D+00 E= 1.256010D+00
MO Center= -2.7D-01, -2.2D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.537421 3 O s 43 11.129244 2 N s
242 -8.614684 9 C s 275 -8.258791 10 N s
343 7.674488 13 O s 155 7.588925 6 C s
97 6.859786 4 C s 126 -6.315016 5 C s
45 -6.096694 2 N py 300 -4.637794 11 O s
Vector 176 Occ=0.000000D+00 E= 1.260858D+00
MO Center= -1.0D-01, -6.3D-01, -5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.113227 9 C s 97 -17.018234 4 C s
155 -12.672050 6 C s 126 11.887729 5 C s
100 -8.303755 4 C pz 213 -8.277727 8 C s
244 8.218220 9 C py 98 -7.651960 4 C px
304 -6.985313 11 O s 184 6.915410 7 C s
Vector 177 Occ=0.000000D+00 E= 1.264525D+00
MO Center= 1.7D+00, 6.0D-01, 1.7D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.265794 7 C px 191 -2.112571 7 C pz
218 -1.891228 8 C px 220 1.793724 8 C pz
369 1.581521 14 O px 371 -1.398598 14 O pz
373 -1.235301 14 O px 375 1.169108 14 O pz
102 -1.106161 4 C px 160 -1.103728 6 C px
Vector 178 Occ=0.000000D+00 E= 1.270431D+00
MO Center= 4.7D-01, 6.4D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.868806 8 C s 155 14.760415 6 C s
184 -13.299525 7 C s 242 -12.861330 9 C s
215 9.017030 8 C py 159 -6.471776 6 C s
126 -6.419709 5 C s 130 5.864081 5 C s
244 -5.866358 9 C py 97 5.252877 4 C s
Vector 179 Occ=0.000000D+00 E= 1.277309D+00
MO Center= -4.9D-01, 6.9D-01, -5.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.266495 4 C px 104 -1.132806 4 C pz
141 -0.908476 5 C dxy 44 -0.900753 2 N px
100 0.891830 4 C pz 247 -0.828576 9 C px
46 0.817566 2 N pz 40 0.809545 2 N px
98 -0.810453 4 C px 144 0.812259 5 C dyz
Vector 180 Occ=0.000000D+00 E= 1.282611D+00
MO Center= -5.0D-01, -1.7D-01, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.739289 1 O s 304 -14.684185 11 O s
43 -12.584224 2 N s 343 8.577213 13 O s
45 -7.956142 2 N py 39 -7.602154 2 N s
278 6.995329 10 N pz 276 6.951690 10 N px
155 -6.829568 6 C s 275 6.679343 10 N s
Vector 181 Occ=0.000000D+00 E= 1.300153D+00
MO Center= 8.5D-02, 7.7D-02, 8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.251485 8 C s 159 8.320047 6 C s
343 7.559478 13 O s 184 -7.280996 7 C s
186 6.980799 7 C py 130 -6.874520 5 C s
242 -6.528004 9 C s 245 -6.160474 9 C pz
243 -5.839160 9 C px 14 -5.637644 1 O s
Vector 182 Occ=0.000000D+00 E= 1.306588D+00
MO Center= -1.2D-01, 4.6D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.405987 9 C s 126 -9.065968 5 C s
155 -8.334625 6 C s 72 -7.020133 3 O s
184 -6.977304 7 C s 99 6.000172 4 C py
213 5.157053 8 C s 43 4.784698 2 N s
45 -4.375359 2 N py 130 4.138928 5 C s
Vector 183 Occ=0.000000D+00 E= 1.319735D+00
MO Center= 1.3D-01, -3.8D-01, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.869812 8 C px 220 -1.778503 8 C pz
189 -1.449580 7 C px 247 -1.441290 9 C px
102 1.395973 4 C px 191 1.388243 7 C pz
104 -1.342565 4 C pz 249 1.346747 9 C pz
216 1.205769 8 C pz 214 -1.197266 8 C px
Vector 184 Occ=0.000000D+00 E= 1.325451D+00
MO Center= 4.0D-02, 2.8D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.461180 9 C s 130 9.074992 5 C s
97 -8.387482 4 C s 213 -8.251840 8 C s
159 -7.731343 6 C s 343 -7.758902 13 O s
72 -7.087385 3 O s 14 6.826662 1 O s
45 -6.547833 2 N py 244 6.433610 9 C py
Vector 185 Occ=0.000000D+00 E= 1.337720D+00
MO Center= 5.6D-02, -4.2D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 19.892246 9 C s 275 -16.066835 10 N s
97 -14.422923 4 C s 304 11.454608 11 O s
244 9.656865 9 C py 14 9.179941 1 O s
184 9.223183 7 C s 271 -8.817339 10 N s
43 -8.436587 2 N s 99 8.322148 4 C py
Vector 186 Occ=0.000000D+00 E= 1.348774D+00
MO Center= 8.4D-02, -3.7D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.139688 9 C s 275 -10.424944 10 N s
43 -10.086308 2 N s 343 8.601483 13 O s
14 6.597774 1 O s 184 6.383706 7 C s
215 -6.064168 8 C py 213 -5.973695 8 C s
10 -5.778907 1 O s 339 -4.841632 13 O s
Vector 187 Occ=0.000000D+00 E= 1.356181D+00
MO Center= 1.1D-01, -5.5D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.855539 2 N s 184 14.191217 7 C s
130 -13.447357 5 C s 159 12.949191 6 C s
304 -11.793149 11 O s 343 11.732668 13 O s
72 -11.269722 3 O s 101 -11.213949 4 C s
99 11.093454 4 C py 131 -10.358536 5 C px
Vector 188 Occ=0.000000D+00 E= 1.386316D+00
MO Center= -1.5D-01, -2.0D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.873322 3 O s 159 -8.718620 6 C s
14 -8.592281 1 O s 45 8.334434 2 N py
101 6.897056 4 C s 97 6.800227 4 C s
188 -6.648616 7 C s 130 6.250741 5 C s
131 6.271690 5 C px 133 6.189661 5 C pz
Vector 189 Occ=0.000000D+00 E= 1.395169D+00
MO Center= 2.3D-01, 8.0D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.072280 6 C dxx 174 -1.069361 6 C dzz
261 -0.817215 9 C dzz 256 0.769082 9 C dxx
257 -0.755007 9 C dxy 127 0.728851 5 C px
216 0.657225 8 C pz 140 0.644726 5 C dxx
227 0.635683 8 C dxx 129 -0.629756 5 C pz
Vector 190 Occ=0.000000D+00 E= 1.403160D+00
MO Center= 6.1D-01, -3.6D-01, 6.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.006079 10 N s 304 -10.582711 11 O s
213 -8.883625 8 C s 242 8.708228 9 C s
130 -8.432574 5 C s 219 8.153137 8 C py
99 7.117694 4 C py 184 -6.725889 7 C s
188 6.324541 7 C s 101 -6.122834 4 C s
Vector 191 Occ=0.000000D+00 E= 1.410674D+00
MO Center= -1.4D-01, -2.9D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.951056 10 N s 339 6.485469 13 O s
155 5.621715 6 C s 97 -5.535792 4 C s
43 5.302906 2 N s 68 5.278642 3 O s
343 -5.051521 13 O s 72 -4.856779 3 O s
213 -4.297518 8 C s 271 -3.544024 10 N s
Vector 192 Occ=0.000000D+00 E= 1.416219D+00
MO Center= 1.0D-01, 6.7D-01, 4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.974214 6 C s 159 9.202890 6 C s
304 -9.184472 11 O s 343 8.780994 13 O s
130 -8.359696 5 C s 101 -7.348068 4 C s
126 -7.381150 5 C s 242 -6.817411 9 C s
133 -6.661586 5 C pz 131 -6.545631 5 C px
Vector 193 Occ=0.000000D+00 E= 1.427952D+00
MO Center= -2.7D-01, -1.3D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.835883 1 O s 304 10.122767 11 O s
343 -9.978264 13 O s 300 -8.313582 11 O s
45 -7.738392 2 N py 10 -7.355631 1 O s
43 -6.603224 2 N s 155 -6.294679 6 C s
339 5.872826 13 O s 72 -5.025830 3 O s
Vector 194 Occ=0.000000D+00 E= 1.431692D+00
MO Center= 6.0D-02, 9.0D-01, -2.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.424409 6 C dxy 173 -1.411734 6 C dyz
156 -1.253414 6 C px 158 1.138022 6 C pz
185 1.067298 7 C px 187 -0.972012 7 C pz
141 -0.906761 5 C dxy 260 0.812132 9 C dyz
144 0.758339 5 C dyz 257 -0.746697 9 C dxy
Vector 195 Occ=0.000000D+00 E= 1.436772D+00
MO Center= -1.7D-01, 1.1D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.607722 2 N s 159 9.429394 6 C s
304 9.435100 11 O s 184 9.146835 7 C s
72 -7.746878 3 O s 104 7.459941 4 C pz
133 -7.412629 5 C pz 68 7.353918 3 O s
130 -7.337670 5 C s 131 -7.184537 5 C px
Vector 196 Occ=0.000000D+00 E= 1.451911D+00
MO Center= -9.1D-01, 8.1D-02, -9.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.406151 3 O s 126 -8.971508 5 C s
45 8.879313 2 N py 68 -7.476687 3 O s
343 -7.273218 13 O s 159 -6.376459 6 C s
43 -6.082404 2 N s 101 5.834056 4 C s
155 5.761544 6 C s 14 -5.611668 1 O s
Vector 197 Occ=0.000000D+00 E= 1.464550D+00
MO Center= -3.7D-01, 4.4D-02, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.349877 9 C s 213 10.136177 8 C s
275 -9.177793 10 N s 184 -8.243696 7 C s
14 -8.108282 1 O s 10 6.782983 1 O s
304 6.616158 11 O s 45 6.305405 2 N py
155 -6.279803 6 C s 186 6.024558 7 C py
Vector 198 Occ=0.000000D+00 E= 1.465015D+00
MO Center= 1.1D-01, 4.1D-02, -8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.524623 9 C s 213 5.492540 8 C s
275 -4.918330 10 N s 184 -4.318965 7 C s
14 -4.261468 1 O s 10 3.592487 1 O s
304 3.563528 11 O s 155 -3.353296 6 C s
45 3.328027 2 N py 186 3.171778 7 C py
Vector 199 Occ=0.000000D+00 E= 1.480223D+00
MO Center= -2.8D-01, 7.3D-01, -3.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.489074 6 C s 213 7.172500 8 C s
368 -6.221457 14 O s 216 -4.479857 8 C pz
275 -4.417059 10 N s 99 4.160758 4 C py
214 -4.127652 8 C px 159 4.030390 6 C s
130 -3.968861 5 C s 97 -3.894057 4 C s
Vector 200 Occ=0.000000D+00 E= 1.500326D+00
MO Center= 9.2D-02, -3.2D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.249228 8 C dxy 231 -1.090798 8 C dyz
141 -0.873744 5 C dxy 144 0.741456 5 C dyz
272 0.722618 10 N px 276 -0.723700 10 N px
111 -0.589623 4 C dxx 116 0.573426 4 C dzz
257 -0.569664 9 C dxy 104 0.555947 4 C pz
Vector 201 Occ=0.000000D+00 E= 1.506245D+00
MO Center= 4.0D-02, -2.3D-01, 6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.944947 7 C s 215 -9.839378 8 C py
126 -9.722891 5 C s 99 9.539572 4 C py
186 -8.713899 7 C py 214 -8.602575 8 C px
216 -8.184850 8 C pz 155 7.731167 6 C s
68 -7.358778 3 O s 245 -7.365312 9 C pz
Vector 202 Occ=0.000000D+00 E= 1.531300D+00
MO Center= 2.8D-01, 4.4D-01, 2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 23.947236 4 C s 213 -17.943125 8 C s
184 10.576374 7 C s 126 -10.414484 5 C s
242 -6.091033 9 C s 343 -6.048224 13 O s
300 -5.659336 11 O s 304 4.778664 11 O s
244 -4.750847 9 C py 43 -4.570394 2 N s
Vector 203 Occ=0.000000D+00 E= 1.537740D+00
MO Center= 3.5D-01, 8.9D-01, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.943013 9 C s 99 14.181229 4 C py
126 -8.180680 5 C s 244 7.448154 9 C py
159 7.397123 6 C s 130 -7.131673 5 C s
127 6.007474 5 C px 129 5.864464 5 C pz
128 5.548002 5 C py 101 -4.400033 4 C s
Vector 204 Occ=0.000000D+00 E= 1.553261D+00
MO Center= 1.4D-01, 9.7D-01, 5.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.154185 9 C s 97 -17.274899 4 C s
99 12.948773 4 C py 244 11.070732 9 C py
155 10.986074 6 C s 213 -10.645424 8 C s
184 -9.243302 7 C s 215 -7.100998 8 C py
43 6.049801 2 N s 372 5.561404 14 O s
Vector 205 Occ=0.000000D+00 E= 1.554894D+00
MO Center= 1.8D-01, 2.2D-01, 1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -19.012499 9 C s 213 17.660951 8 C s
214 -12.911606 8 C px 216 -12.821836 8 C pz
245 -11.585989 9 C pz 186 -10.957158 7 C py
243 -10.859676 9 C px 215 -9.393208 8 C py
97 7.391496 4 C s 99 5.330838 4 C py
Vector 206 Occ=0.000000D+00 E= 1.580908D+00
MO Center= 4.7D-01, 1.1D-01, 4.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.177751 9 C s 126 -13.917011 5 C s
213 -13.657289 8 C s 271 -10.889301 10 N s
97 8.298087 4 C s 99 7.980641 4 C py
216 7.970416 8 C pz 300 7.254155 11 O s
215 -7.197681 8 C py 214 6.844194 8 C px
Vector 207 Occ=0.000000D+00 E= 1.605126D+00
MO Center= 9.9D-01, 2.4D-01, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.038100 4 C s 242 -14.130369 9 C s
126 -9.947746 5 C s 184 7.967039 7 C s
186 -7.126228 7 C py 322 -6.396360 12 H s
128 6.357103 5 C py 99 5.864600 4 C py
215 -5.576079 8 C py 214 -5.318524 8 C px
Vector 208 Occ=0.000000D+00 E= 1.621008D+00
MO Center= -6.3D-01, 1.6D-01, -6.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.393572 9 C dxy 260 -1.378581 9 C dyz
116 1.017408 4 C dzz 213 -0.891418 8 C s
141 -0.866694 5 C dxy 111 -0.805746 4 C dxx
158 0.793380 6 C pz 97 -0.763219 4 C s
228 -0.760913 8 C dxy 145 -0.754529 5 C dzz
Vector 209 Occ=0.000000D+00 E= 1.624000D+00
MO Center= 2.1D-01, 5.4D-01, 1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 22.483470 8 C s 97 17.755796 4 C s
184 -15.384224 7 C s 242 -11.795417 9 C s
155 8.089631 6 C s 215 8.026662 8 C py
186 7.375895 7 C py 244 -7.388100 9 C py
39 -6.818693 2 N s 99 -5.614820 4 C py
Vector 210 Occ=0.000000D+00 E= 1.633420D+00
MO Center= 1.1D-01, -9.8D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.777472 4 C dyz 112 0.763443 4 C dxy
144 -0.653648 5 C dyz 141 0.615659 5 C dxy
261 0.557767 9 C dzz 256 -0.525682 9 C dxx
358 0.503059 13 O dzz 353 -0.494112 13 O dxx
315 -0.471362 11 O dxy 318 0.473498 11 O dyz
Vector 211 Occ=0.000000D+00 E= 1.645554D+00
MO Center= -1.4D+00, 3.6D-01, -1.6D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.688297 4 C dxy 115 -0.632281 4 C dyz
28 0.560656 1 O dyz 83 -0.539305 3 O dxy
25 -0.515109 1 O dxy 24 -0.465979 1 O dxx
140 0.453566 5 C dxx 86 0.444371 3 O dyz
155 0.428471 6 C s 29 0.411280 1 O dzz
Vector 212 Occ=0.000000D+00 E= 1.653761D+00
MO Center= 1.9D-01, 1.1D+00, 1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.504874 6 C s 126 -14.716096 5 C s
184 -14.420262 7 C s 97 8.522026 4 C s
159 -8.372090 6 C s 130 6.916554 5 C s
101 6.288797 4 C s 190 -5.639830 7 C py
103 5.395782 4 C py 133 5.404050 5 C pz
Vector 213 Occ=0.000000D+00 E= 1.661085D+00
MO Center= 1.8D-03, -1.4D-01, 1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 23.219386 9 C s 213 -21.707647 8 C s
184 20.822220 7 C s 97 -17.262459 4 C s
155 -15.528008 6 C s 126 13.030830 5 C s
275 7.120026 10 N s 215 -4.599802 8 C py
43 4.397013 2 N s 100 -4.365799 4 C pz
Vector 214 Occ=0.000000D+00 E= 1.687957D+00
MO Center= -1.3D-01, 4.3D-01, -1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.717074 5 C s 155 -17.068315 6 C s
242 10.489209 9 C s 216 9.175490 8 C pz
214 8.756716 8 C px 213 -8.696370 8 C s
245 7.725034 9 C pz 243 7.219541 9 C px
186 6.507972 7 C py 97 -6.281821 4 C s
Vector 215 Occ=0.000000D+00 E= 1.723726D+00
MO Center= -7.7D-01, 2.8D-01, -8.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.411829 2 N s 271 -6.549438 10 N s
100 4.882690 4 C pz 98 4.761422 4 C px
128 4.025297 5 C py 390 -3.647239 15 H s
215 -3.189912 8 C py 368 3.063975 14 O s
132 3.042580 5 C py 42 2.688257 2 N pz
Vector 216 Occ=0.000000D+00 E= 1.731189D+00
MO Center= 4.4D-01, -5.5D-01, 5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.218926 7 C dxy 112 1.167724 4 C dxy
202 1.135177 7 C dyz 115 -1.121729 4 C dyz
227 -0.984761 8 C dxx 232 0.987755 8 C dzz
144 -0.920289 5 C dyz 170 -0.868662 6 C dxy
141 0.839739 5 C dxy 174 -0.833043 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.757292D+00
MO Center= 1.5D-02, 3.9D-01, -2.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.174838 7 C s 215 -7.020658 8 C py
128 5.062923 5 C py 271 -4.884739 10 N s
99 4.585860 4 C py 186 -3.889057 7 C py
159 3.571599 6 C s 133 -3.550823 5 C pz
244 3.261391 9 C py 131 -3.239814 5 C px
Vector 218 Occ=0.000000D+00 E= 1.769875D+00
MO Center= 1.0D-01, -5.6D-02, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.021162 10 N s 159 4.891818 6 C s
213 3.731494 8 C s 188 3.632882 7 C s
130 -3.577644 5 C s 339 -3.307605 13 O s
99 3.212770 4 C py 133 -2.984688 5 C pz
131 -2.936668 5 C px 101 -2.837536 4 C s
Vector 219 Occ=0.000000D+00 E= 1.773710D+00
MO Center= 3.7D-01, 1.1D-01, 3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.812255 9 C s 213 -6.782457 8 C s
271 5.344321 10 N s 214 4.833923 8 C px
39 4.764626 2 N s 216 4.713260 8 C pz
339 -4.650864 13 O s 130 4.589695 5 C s
215 4.497140 8 C py 159 -4.187540 6 C s
Vector 220 Occ=0.000000D+00 E= 1.822589D+00
MO Center= -1.3D+00, 4.0D-01, -1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.169160 4 C dzz 111 1.146842 4 C dxx
257 -1.035520 9 C dxy 260 1.025552 9 C dyz
40 0.926222 2 N px 42 -0.865505 2 N pz
141 0.674033 5 C dxy 228 0.667324 8 C dxy
53 0.612721 2 N dxx 58 -0.606194 2 N dzz
Vector 221 Occ=0.000000D+00 E= 1.846380D+00
MO Center= 6.5D-01, -4.3D-01, 7.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -1.388062 8 C dyz 228 1.379015 8 C dxy
199 1.335446 7 C dxy 202 -1.279808 7 C dyz
112 -1.235793 4 C dxy 115 1.206445 4 C dyz
257 -0.897639 9 C dxy 144 0.769039 5 C dyz
261 -0.740297 9 C dzz 141 -0.714517 5 C dxy
Vector 222 Occ=0.000000D+00 E= 1.864646D+00
MO Center= -2.1D-01, 5.4D-01, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.068254 4 C s 213 -4.822310 8 C s
271 4.744408 10 N s 39 4.658888 2 N s
389 -3.893374 15 H s 42 3.641311 2 N pz
186 -3.622457 7 C py 40 3.287296 2 N px
273 3.128076 10 N py 99 2.981648 4 C py
Vector 223 Occ=0.000000D+00 E= 1.892263D+00
MO Center= -2.8D-01, -2.1D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.020250 7 C s 130 5.031712 5 C s
159 -4.549839 6 C s 215 -4.495962 8 C py
101 3.987096 4 C s 242 3.976518 9 C s
271 -3.783098 10 N s 273 -3.707315 10 N py
188 -3.662921 7 C s 131 3.095478 5 C px
Vector 224 Occ=0.000000D+00 E= 1.915806D+00
MO Center= -2.6D-01, 1.7D-01, -3.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.065369 2 N s 216 6.527145 8 C pz
271 -6.441866 10 N s 100 6.223302 4 C pz
273 -6.053086 10 N py 186 5.731480 7 C py
214 5.663501 8 C px 98 5.513100 4 C px
215 -5.282726 8 C py 184 5.198020 7 C s
Vector 225 Occ=0.000000D+00 E= 1.972555D+00
MO Center= 2.6D-01, 4.6D-02, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.139837 8 C py 186 8.566271 7 C py
99 -5.743828 4 C py 214 4.861115 8 C px
97 -4.588178 4 C s 128 -4.303911 5 C py
216 4.294234 8 C pz 130 4.263299 5 C s
274 -4.057543 10 N pz 242 4.024305 9 C s
Vector 226 Occ=0.000000D+00 E= 1.998648D+00
MO Center= -1.1D+00, 9.7D-02, -1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.170834 10 N s 99 6.776460 4 C py
41 -5.696617 2 N py 126 -4.986256 5 C s
39 4.573275 2 N s 68 -4.271261 3 O s
213 -4.095769 8 C s 186 -3.773412 7 C py
273 3.724959 10 N py 216 -3.614456 8 C pz
Vector 227 Occ=0.000000D+00 E= 2.021953D+00
MO Center= -1.2D+00, -6.2D-02, -1.2D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.742633 2 N s 242 -10.859905 9 C s
271 6.081456 10 N s 43 -4.874983 2 N s
216 -4.687510 8 C pz 214 -4.602496 8 C px
41 4.413779 2 N py 99 -4.297570 4 C py
155 4.151785 6 C s 10 -3.960609 1 O s
Vector 228 Occ=0.000000D+00 E= 2.041659D+00
MO Center= 4.7D-01, -6.0D-02, 5.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.183065 9 C s 99 8.621926 4 C py
213 -6.502828 8 C s 216 6.321264 8 C pz
97 -6.175965 4 C s 214 5.705065 8 C px
244 5.451998 9 C py 273 -4.886735 10 N py
41 -4.435004 2 N py 39 3.895470 2 N s
Vector 229 Occ=0.000000D+00 E= 2.055610D+00
MO Center= -3.1D-01, -3.4D-01, -2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.592402 10 N s 39 -12.303989 2 N s
242 10.161996 9 C s 213 -7.818596 8 C s
215 6.183696 8 C py 100 -5.708060 4 C pz
98 -5.422389 4 C px 245 4.858279 9 C pz
243 4.610922 9 C px 214 3.776681 8 C px
Vector 230 Occ=0.000000D+00 E= 2.066429D+00
MO Center= 1.5D+00, -1.9D-01, 1.6D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
386 -0.993323 14 O dyz 383 0.960010 14 O dxy
199 -0.809344 7 C dxy 369 -0.788580 14 O px
371 0.736729 14 O pz 203 -0.716639 7 C dzz
272 0.692429 10 N px 202 0.666712 7 C dyz
198 0.638272 7 C dxx 274 -0.586901 10 N pz
Vector 231 Occ=0.000000D+00 E= 2.076993D+00
MO Center= -2.3D-02, -3.4D-01, 8.2D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.681204 9 C s 271 -12.490003 10 N s
39 11.139434 2 N s 97 -7.784862 4 C s
216 6.204225 8 C pz 99 5.934710 4 C py
244 5.728984 9 C py 214 5.384692 8 C px
215 -5.013684 8 C py 273 -4.219143 10 N py
Vector 232 Occ=0.000000D+00 E= 2.092599D+00
MO Center= 1.7D+00, 1.1D-01, 1.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.920215 14 O dxy 198 -0.792683 7 C dxx
387 0.767386 14 O dzz 203 0.735335 7 C dzz
386 -0.731239 14 O dyz 382 -0.687395 14 O dxx
228 -0.661228 8 C dxy 231 0.619493 8 C dyz
202 0.587511 7 C dyz 278 -0.563457 10 N pz
Vector 233 Occ=0.000000D+00 E= 2.124827D+00
MO Center= -4.6D-01, 4.9D-02, -4.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.657984 10 N s 215 6.310850 8 C py
184 -3.816689 7 C s 213 3.462539 8 C s
187 2.378561 7 C pz 273 2.373466 10 N py
372 -2.380711 14 O s 185 2.355247 7 C px
230 -2.312590 8 C dyy 99 -2.279277 4 C py
Vector 234 Occ=0.000000D+00 E= 2.168145D+00
MO Center= 2.2D-01, 4.9D-02, 2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.361882 10 N s 184 -5.062667 7 C s
201 4.334870 7 C dyy 209 -4.346172 8 C s
238 3.975359 9 C s 130 3.903317 5 C s
114 -3.763893 4 C dyy 144 3.266022 5 C dyz
141 3.071949 5 C dxy 101 3.049694 4 C s
Vector 235 Occ=0.000000D+00 E= 2.189260D+00
MO Center= -2.6D-01, 7.5D-01, -3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.056266 9 C s 39 -5.089885 2 N s
99 4.431139 4 C py 155 -3.582976 6 C s
130 -3.134703 5 C s 271 3.038321 10 N s
201 3.014653 7 C dyy 129 2.797008 5 C pz
100 -2.771637 4 C pz 127 2.667047 5 C px
Vector 236 Occ=0.000000D+00 E= 2.211640D+00
MO Center= -1.7D+00, 4.4D-01, -1.9D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.053297 1 O dxy 83 -1.040445 3 O dxy
86 0.993037 3 O dyz 28 -0.973904 1 O dyz
53 -0.923748 2 N dxx 58 0.925637 2 N dzz
102 0.681208 4 C px 44 -0.653400 2 N px
40 0.634298 2 N px 104 -0.636279 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.236325D+00
MO Center= 9.1D-01, -1.1D+00, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.220167 10 N dxy 228 1.207658 8 C dxy
231 -1.048219 8 C dyz 289 -1.051663 10 N dyz
198 0.843029 7 C dxx 203 -0.829007 7 C dzz
314 -0.620647 11 O dxx 319 0.586903 11 O dzz
290 0.568584 10 N dzz 260 0.559656 9 C dyz
Vector 238 Occ=0.000000D+00 E= 2.255367D+00
MO Center= 1.1D+00, -5.0D-01, 1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.809955 10 N s 215 5.170967 8 C py
372 -4.481824 14 O s 322 2.999799 12 H s
321 -2.950138 12 H s 275 2.682279 10 N s
213 -2.619820 8 C s 259 -2.570721 9 C dyy
185 2.536020 7 C px 187 2.514091 7 C pz
Vector 239 Occ=0.000000D+00 E= 2.298576D+00
MO Center= -3.3D-01, 3.9D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.908533 16 H s 113 7.114762 4 C dxz
259 -6.887323 9 C dyy 257 -5.808906 9 C dxy
43 5.460503 2 N s 260 -5.034013 9 C dyz
116 4.906149 4 C dzz 242 4.729115 9 C s
184 -4.705532 7 C s 97 -4.603606 4 C s
Vector 240 Occ=0.000000D+00 E= 2.351443D+00
MO Center= -5.0D-01, -6.6D-01, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.334652 2 N dxy 57 -1.270680 2 N dyz
354 0.810432 13 O dxy 357 -0.799796 13 O dyz
289 -0.784581 10 N dyz 285 0.763433 10 N dxx
290 -0.713763 10 N dzz 286 0.692663 10 N dxy
86 -0.680451 3 O dyz 83 0.647837 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.375475D+00
MO Center= -4.1D-02, 3.0D-01, -7.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -5.778316 10 N s 39 5.326735 2 N s
231 -3.807919 8 C dyz 228 -3.198230 8 C dxy
399 3.122093 16 H s 200 -3.011291 7 C dxz
273 -2.875113 10 N py 126 -2.593134 5 C s
230 2.582489 8 C dyy 257 -2.547154 9 C dxy
Vector 242 Occ=0.000000D+00 E= 2.396118D+00
MO Center= -3.4D-01, -4.6D-01, -3.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.367467 2 N dxy 57 -1.285860 2 N dyz
112 -1.011945 4 C dxy 115 0.954010 4 C dyz
285 -0.851741 10 N dxx 199 0.833849 7 C dxy
202 -0.819215 7 C dyz 290 0.820254 10 N dzz
354 -0.765639 13 O dxy 357 0.746383 13 O dyz
Vector 243 Occ=0.000000D+00 E= 2.448930D+00
MO Center= 1.2D+00, -6.3D-01, 1.3D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.583900 10 N s 368 -5.298877 14 O s
184 4.795006 7 C s 39 4.626159 2 N s
242 -3.733152 9 C s 275 3.666061 10 N s
304 -3.523640 11 O s 155 3.492904 6 C s
288 -3.454402 10 N dyy 209 3.325706 8 C s
Vector 244 Occ=0.000000D+00 E= 2.490846D+00
MO Center= -5.4D-02, 2.7D-01, -8.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.158793 14 O s 39 -5.223843 2 N s
200 -3.453598 7 C dxz 122 3.403652 5 C s
43 -3.307859 2 N s 230 3.299840 8 C dyy
271 -3.143849 10 N s 114 -3.102153 4 C dyy
143 2.873299 5 C dyy 216 2.865303 8 C pz
Vector 245 Occ=0.000000D+00 E= 2.568421D+00
MO Center= 1.4D+00, -4.2D-01, 1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.152754 11 O s 213 3.322096 8 C s
97 -2.859256 4 C s 231 2.750394 8 C dyz
228 2.688093 8 C dxy 339 2.568170 13 O s
372 -2.543153 14 O s 321 -2.460869 12 H s
215 2.358978 8 C py 271 -2.317486 10 N s
Vector 246 Occ=0.000000D+00 E= 2.614138D+00
MO Center= 9.3D-01, 1.8D-01, 9.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 12.912419 14 O s 201 -4.333906 7 C dyy
321 -4.179522 12 H s 180 -4.037678 7 C s
275 4.001651 10 N s 187 -3.531218 7 C pz
244 -3.203543 9 C py 97 3.098936 4 C s
185 -3.094984 7 C px 151 2.979036 6 C s
Vector 247 Occ=0.000000D+00 E= 2.622420D+00
MO Center= -5.0D-01, -2.2D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.922594 2 N s 10 -5.440121 1 O s
68 -4.191512 3 O s 300 -3.451681 11 O s
271 3.352655 10 N s 339 -3.016617 13 O s
43 -2.904472 2 N s 12 2.735459 1 O py
275 -2.363237 10 N s 70 -2.037299 3 O py
Vector 248 Occ=0.000000D+00 E= 2.644982D+00
MO Center= -3.1D-01, -4.8D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.309495 3 O s 39 5.172752 2 N s
300 4.797494 11 O s 43 -4.637529 2 N s
10 -4.540260 1 O s 271 -4.431029 10 N s
275 3.376794 10 N s 339 2.946391 13 O s
70 -2.718917 3 O py 12 2.253239 1 O py
Vector 249 Occ=0.000000D+00 E= 2.665346D+00
MO Center= 2.9D-03, -1.3D+00, 1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.581269 13 O s 300 -4.703338 11 O s
68 -4.543133 3 O s 41 -4.324719 2 N py
273 4.281932 10 N py 216 -4.256875 8 C pz
214 -4.158452 8 C px 272 3.996259 10 N px
274 3.847956 10 N pz 10 3.550679 1 O s
Vector 250 Occ=0.000000D+00 E= 2.668434D+00
MO Center= -5.3D-01, -7.0D-02, -5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.727283 2 N py 68 6.399821 3 O s
242 -6.205087 9 C s 99 -6.068198 4 C py
10 -5.889541 1 O s 130 -3.954779 5 C s
275 3.869363 10 N s 372 -3.741347 14 O s
215 3.452189 8 C py 188 3.226396 7 C s
Vector 251 Occ=0.000000D+00 E= 2.728432D+00
MO Center= -5.5D-02, -5.5D-01, -5.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.019566 9 C s 339 -6.965945 13 O s
300 6.332809 11 O s 184 -6.164464 7 C s
214 5.631149 8 C px 216 5.527895 8 C pz
272 -5.195223 10 N px 274 -5.175985 10 N pz
215 4.861111 8 C py 186 4.017380 7 C py
Vector 252 Occ=0.000000D+00 E= 2.741381D+00
MO Center= 1.4D-01, 5.9D-01, 9.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.499202 9 C px 210 0.482663 8 C px
181 0.451712 7 C px 94 0.443835 4 C px
183 -0.429661 7 C pz 212 -0.409366 8 C pz
235 -0.406750 9 C px 96 -0.401521 4 C pz
206 -0.402877 8 C px 177 -0.392034 7 C px
Vector 253 Occ=0.000000D+00 E= 2.753428D+00
MO Center= -1.3D-01, 4.2D-01, -1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.670299 10 N s 41 -4.012711 2 N py
115 -3.876016 4 C dyz 112 -3.719771 4 C dxy
399 3.697690 16 H s 68 -3.576733 3 O s
10 2.928358 1 O s 343 -2.855753 13 O s
130 -2.823098 5 C s 231 -2.824297 8 C dyz
Vector 254 Occ=0.000000D+00 E= 2.837721D+00
MO Center= -1.6D+00, 3.7D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.412562 2 N s 39 5.155439 2 N s
213 4.355619 8 C s 126 -4.057993 5 C s
114 -3.695005 4 C dyy 14 -3.574228 1 O s
72 -3.388681 3 O s 155 3.366445 6 C s
271 -3.314587 10 N s 245 -3.128199 9 C pz
Vector 255 Occ=0.000000D+00 E= 2.880515D+00
MO Center= 3.4D-01, -8.7D-04, 3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 4.124898 9 C s 322 2.925789 12 H s
229 -2.906697 8 C dxz 259 2.851003 9 C dyy
399 -2.841244 16 H s 126 -2.689035 5 C s
115 2.458442 4 C dyz 257 2.262039 9 C dxy
112 2.204111 4 C dxy 273 2.184151 10 N py
Vector 256 Occ=0.000000D+00 E= 2.886845D+00
MO Center= 1.2D+00, -1.4D+00, 1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.858522 14 O s 271 -7.812974 10 N s
242 5.432945 9 C s 275 -4.890945 10 N s
155 -4.587117 6 C s 321 -4.332928 12 H s
186 4.125079 7 C py 304 3.799440 11 O s
97 -3.578527 4 C s 216 3.477782 8 C pz
Vector 257 Occ=0.000000D+00 E= 2.952863D+00
MO Center= -6.1D-02, 1.0D+00, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.917391 5 C px 125 -0.859769 5 C pz
119 -0.671196 5 C px 121 0.630819 5 C pz
210 -0.563253 8 C px 112 -0.532970 4 C dxy
212 0.530038 8 C pz 115 0.506084 4 C dyz
94 0.432204 4 C px 181 -0.427821 7 C px
Vector 258 Occ=0.000000D+00 E= 2.953919D+00
MO Center= -2.9D-01, 5.9D-01, -3.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.910326 4 C px 96 -0.856397 4 C pz
210 -0.663138 8 C px 90 -0.649718 4 C px
212 0.623974 8 C pz 92 0.610468 4 C pz
123 -0.523273 5 C px 125 0.495691 5 C pz
206 0.469110 8 C px 208 -0.441340 8 C pz
Vector 259 Occ=0.000000D+00 E= 2.985135D+00
MO Center= 5.2D-01, 1.4D-01, 5.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.984276 7 C px 183 -0.929324 7 C pz
239 -0.809534 9 C px 241 0.760145 9 C pz
177 -0.690104 7 C px 179 0.651308 7 C pz
235 0.566654 9 C px 237 -0.532618 9 C pz
227 -0.460199 8 C dxx 232 0.441087 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.995128D+00
MO Center= 3.0D-01, 7.7D-01, 2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.856096 6 C px 154 -0.802896 6 C pz
210 -0.702939 8 C px 212 0.656989 8 C pz
148 -0.630672 6 C px 150 0.592161 6 C pz
239 0.522140 9 C px 94 -0.492251 4 C px
241 -0.493714 9 C pz 199 -0.484438 7 C dxy
Vector 261 Occ=0.000000D+00 E= 3.043130D+00
MO Center= 1.6D+00, -2.8D-02, 1.7D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 -3.632196 12 H s 275 3.564144 10 N s
184 3.391500 7 C s 300 -3.208249 11 O s
368 2.511227 14 O s 219 2.288433 8 C py
321 2.269573 12 H s 159 -2.077401 6 C s
339 2.053178 13 O s 14 1.707230 1 O s
Vector 262 Occ=0.000000D+00 E= 3.133977D+00
MO Center= -3.3D-01, 9.3D-01, -4.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.353445 8 C s 126 5.191571 5 C s
389 4.886927 15 H s 242 -4.314103 9 C s
215 4.194239 8 C py 399 -4.155844 16 H s
244 -4.123753 9 C py 128 -3.789822 5 C py
343 3.721125 13 O s 122 -3.316683 5 C s
Vector 263 Occ=0.000000D+00 E= 3.168912D+00
MO Center= 2.4D-01, 6.3D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.772318 3 O s 45 3.693800 2 N py
213 2.369512 8 C s 242 -2.210714 9 C s
14 -2.198001 1 O s 343 -2.001659 13 O s
249 -1.884905 9 C pz 43 -1.801287 2 N s
276 -1.755474 10 N px 278 -1.763536 10 N pz
Vector 264 Occ=0.000000D+00 E= 3.200199D+00
MO Center= 6.7D-02, 6.5D-01, 8.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.602301 9 C dxy 260 -0.588920 9 C dyz
181 0.524428 7 C px 218 -0.525982 8 C px
152 -0.508414 6 C px 220 0.503775 8 C pz
183 -0.495573 7 C pz 102 -0.481904 4 C px
154 0.481447 6 C pz 123 0.478184 5 C px
Vector 265 Occ=0.000000D+00 E= 3.215200D+00
MO Center= 1.3D-01, 6.1D-01, 8.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.515731 4 C dxy 109 -0.491177 4 C dyz
193 0.485818 7 C dxy 112 -0.456850 4 C dxy
196 -0.450288 7 C dyz 115 0.415584 4 C dyz
255 -0.401341 9 C dzz 250 0.379342 9 C dxx
221 -0.374836 8 C dxx 226 0.366739 8 C dzz
Vector 266 Occ=0.000000D+00 E= 3.264312D+00
MO Center= 2.7D-01, 8.9D-01, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.555991 6 C px 154 -0.520648 6 C pz
164 0.404066 6 C dxy 167 -0.404689 6 C dyz
148 -0.389620 6 C px 135 0.387584 5 C dxy
150 0.365630 6 C pz 254 0.367374 9 C dyz
197 -0.359669 7 C dzz 210 0.346728 8 C px
Vector 267 Occ=0.000000D+00 E= 3.268940D+00
MO Center= -3.4D-01, 2.6D-01, -3.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.332440 9 C s 213 -6.186987 8 C s
126 6.060095 5 C s 97 -5.787363 4 C s
43 5.458749 2 N s 184 5.076467 7 C s
72 -3.674301 3 O s 343 -3.418894 13 O s
244 3.290546 9 C py 275 3.167900 10 N s
Vector 268 Occ=0.000000D+00 E= 3.318897D+00
MO Center= 5.8D-01, -1.2D+00, 7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.138347 10 N s 304 -8.361676 11 O s
300 7.143244 11 O s 213 5.694727 8 C s
72 5.290876 3 O s 159 -4.907503 6 C s
339 4.313880 13 O s 68 -4.228491 3 O s
242 -3.639685 9 C s 43 -3.527213 2 N s
Vector 269 Occ=0.000000D+00 E= 3.363466D+00
MO Center= -1.6D-01, -4.1D-02, -1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.487807 2 N s 242 -10.355738 9 C s
14 -6.916790 1 O s 213 6.475206 8 C s
343 6.204400 13 O s 368 -5.695383 14 O s
97 5.634173 4 C s 68 4.803152 3 O s
244 -4.802316 9 C py 159 4.770122 6 C s
Vector 270 Occ=0.000000D+00 E= 3.383425D+00
MO Center= -1.6D+00, 7.7D-01, -1.7D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.044705 1 O s 72 -10.564140 3 O s
10 -10.282068 1 O s 45 -9.249401 2 N py
68 8.245929 3 O s 213 3.845902 8 C s
242 -3.710986 9 C s 368 -3.079253 14 O s
99 -2.650267 4 C py 126 2.655399 5 C s
Vector 271 Occ=0.000000D+00 E= 3.393843D+00
MO Center= 1.2D+00, -1.2D+00, 1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.452565 11 O s 300 -12.213662 11 O s
343 -10.339254 13 O s 339 7.502964 13 O s
278 -7.122874 10 N pz 276 -7.057879 10 N px
368 -5.801309 14 O s 72 4.603772 3 O s
14 -4.384789 1 O s 45 4.362790 2 N py
Vector 272 Occ=0.000000D+00 E= 3.413766D+00
MO Center= -4.2D-01, -4.1D-01, -4.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.060405 13 O s 43 -7.309685 2 N s
72 7.166137 3 O s 339 -6.211958 13 O s
68 -5.718953 3 O s 275 -5.365557 10 N s
97 -4.995898 4 C s 368 -4.332948 14 O s
188 -3.215108 7 C s 126 2.997937 5 C s
Vector 273 Occ=0.000000D+00 E= 3.424838D+00
MO Center= -2.8D-01, 2.9D-01, -3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.049424 9 C s 159 6.864048 6 C s
343 6.377456 13 O s 130 -6.156453 5 C s
339 -5.772635 13 O s 275 -5.612911 10 N s
101 -4.508784 4 C s 131 -3.615276 5 C px
133 -3.628151 5 C pz 14 -3.485140 1 O s
Vector 274 Occ=0.000000D+00 E= 3.440594D+00
MO Center= -1.5D-01, 6.8D-01, -2.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -0.844560 9 C s 115 0.786461 4 C dyz
251 -0.762386 9 C dxy 254 0.692551 9 C dyz
145 0.642439 5 C dzz 39 0.604806 2 N s
100 0.598523 4 C pz 112 -0.590936 4 C dxy
135 -0.586087 5 C dxy 260 -0.540805 9 C dyz
Vector 275 Occ=0.000000D+00 E= 3.442244D+00
MO Center= -8.8D-03, 5.2D-01, -5.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.163339 9 C s 130 3.593599 5 C s
39 -3.465504 2 N s 159 -3.297968 6 C s
133 3.250855 5 C pz 131 3.074946 5 C px
188 -2.952999 7 C s 101 2.751912 4 C s
343 2.561289 13 O s 14 2.436101 1 O s
Vector 276 Occ=0.000000D+00 E= 3.464022D+00
MO Center= -2.1D-01, 8.0D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.664619 4 C s 43 -5.565083 2 N s
72 3.916018 3 O s 126 -3.932999 5 C s
242 -3.759161 9 C s 159 -3.651167 6 C s
130 3.505013 5 C s 93 -3.330650 4 C s
389 -3.247159 15 H s 101 2.977522 4 C s
Vector 277 Occ=0.000000D+00 E= 3.473895D+00
MO Center= 3.2D-01, 8.6D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.754390 7 C dxy 196 -0.725648 7 C dyz
199 -0.627634 7 C dxy 202 0.597971 7 C dyz
222 -0.495207 8 C dxy 225 0.496635 8 C dyz
228 0.477983 8 C dxy 243 0.473093 9 C px
167 0.467787 6 C dyz 214 -0.461407 8 C px
Vector 278 Occ=0.000000D+00 E= 3.499293D+00
MO Center= 3.8D-01, 6.0D-01, 3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.984371 2 N s 97 -0.679465 4 C s
187 -0.660209 7 C pz 368 0.633021 14 O s
133 -0.619661 5 C pz 216 0.606544 8 C pz
159 0.570356 6 C s 104 0.561760 4 C pz
130 -0.550887 5 C s 14 -0.535326 1 O s
Vector 279 Occ=0.000000D+00 E= 3.501799D+00
MO Center= 6.6D-02, 9.6D-01, -2.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.125951 2 N s 97 -5.080986 4 C s
368 4.499462 14 O s 130 -3.793551 5 C s
159 3.798688 6 C s 14 -3.732545 1 O s
10 3.433089 1 O s 133 -3.342711 5 C pz
131 -3.245323 5 C px 242 3.110772 9 C s
Vector 280 Occ=0.000000D+00 E= 3.532600D+00
MO Center= 1.4D-01, 7.9D-01, 7.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.708766 5 C dxy 138 -0.677407 5 C dyz
141 -0.505284 5 C dxy 144 0.506056 5 C dyz
192 -0.467009 7 C dxx 100 0.453589 4 C pz
228 -0.452505 8 C dxy 222 0.442621 8 C dxy
98 -0.436864 4 C px 197 0.437911 7 C dzz
Vector 281 Occ=0.000000D+00 E= 3.541975D+00
MO Center= 3.0D-01, 3.5D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.513705 9 C s 155 -8.502018 6 C s
275 -5.668719 10 N s 368 4.269536 14 O s
339 -3.883387 13 O s 99 3.623815 4 C py
151 3.167443 6 C s 216 3.146519 8 C pz
229 2.972201 8 C dxz 214 2.925611 8 C px
Vector 282 Occ=0.000000D+00 E= 3.596069D+00
MO Center= -1.2D-01, 2.1D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.175006 9 C s 97 -7.805918 4 C s
213 -5.431777 8 C s 244 4.163126 9 C py
100 -3.466315 4 C pz 238 -3.373458 9 C s
155 -3.304077 6 C s 98 -3.075643 4 C px
126 3.048118 5 C s 72 2.389440 3 O s
Vector 283 Occ=0.000000D+00 E= 3.617698D+00
MO Center= 1.6D-01, 8.5D-01, 8.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.394080 8 C s 275 4.294328 10 N s
126 4.135849 5 C s 130 -3.832383 5 C s
271 3.281691 10 N s 188 3.058913 7 C s
304 -3.024525 11 O s 186 -2.902418 7 C py
43 -2.848801 2 N s 372 -2.861466 14 O s
Vector 284 Occ=0.000000D+00 E= 3.630005D+00
MO Center= 4.9D-01, 8.3D-01, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.213185 6 C s 368 4.653167 14 O s
215 -3.702915 8 C py 186 -3.097563 7 C py
213 -3.025762 8 C s 129 -2.810410 5 C pz
126 -2.737757 5 C s 130 -2.725631 5 C s
14 -2.683673 1 O s 159 2.627822 6 C s
Vector 285 Occ=0.000000D+00 E= 3.659925D+00
MO Center= 6.2D-02, 2.9D-01, 3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 -0.743921 4 C dxy 106 0.738920 4 C dxy
115 0.736343 4 C dyz 109 -0.705762 4 C dyz
227 -0.656756 8 C dxx 232 0.643436 8 C dzz
221 0.601061 8 C dxx 226 -0.577475 8 C dzz
245 0.544010 9 C pz 199 -0.496167 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.670823D+00
MO Center= -2.2D-01, 6.9D-01, -3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.966619 5 C s 99 -6.517610 4 C py
213 -5.026244 8 C s 245 4.251546 9 C pz
243 4.068379 9 C px 39 -3.821845 2 N s
41 3.498286 2 N py 98 -2.963652 4 C px
216 2.811056 8 C pz 214 2.666979 8 C px
Vector 287 Occ=0.000000D+00 E= 3.685314D+00
MO Center= 7.8D-02, 3.7D-01, 4.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.140632 7 C s 99 6.098143 4 C py
215 -5.296122 8 C py 126 -5.221849 5 C s
186 -5.215914 7 C py 214 -4.528101 8 C px
216 -4.312195 8 C pz 244 3.505957 9 C py
245 -3.443721 9 C pz 159 3.018162 6 C s
Vector 288 Occ=0.000000D+00 E= 3.704120D+00
MO Center= 8.4D-01, 4.6D-01, 8.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.372499 10 N s 184 -5.785472 7 C s
97 5.153849 4 C s 213 -4.029739 8 C s
304 -3.535860 11 O s 159 -3.329779 6 C s
300 3.326966 11 O s 214 3.015677 8 C px
216 2.899576 8 C pz 43 -2.623040 2 N s
Vector 289 Occ=0.000000D+00 E= 3.705094D+00
MO Center= 2.7D-01, 8.8D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.846264 6 C dxy 199 -0.735287 7 C dxy
167 -0.708101 6 C dyz 170 -0.702496 6 C dxy
275 0.705104 10 N s 97 0.655637 4 C s
193 0.657125 7 C dxy 184 -0.648850 7 C s
112 -0.613594 4 C dxy 106 0.560612 4 C dxy
Vector 290 Occ=0.000000D+00 E= 3.718884D+00
MO Center= 3.6D-01, 2.9D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.394139 8 C dxy 231 -1.191506 8 C dyz
222 -1.016066 8 C dxy 225 0.903813 8 C dyz
198 0.693102 7 C dxx 203 -0.653419 7 C dzz
141 -0.477576 5 C dxy 192 -0.467186 7 C dxx
111 -0.450760 4 C dxx 116 0.452958 4 C dzz
Vector 291 Occ=0.000000D+00 E= 3.733007D+00
MO Center= -6.2D-02, 8.0D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.898835 9 C dxy 260 -0.773163 9 C dyz
251 -0.630162 9 C dxy 116 0.588798 4 C dzz
111 -0.560101 4 C dxx 254 0.555498 9 C dyz
163 0.502200 6 C dxx 98 -0.484200 4 C px
168 -0.482443 6 C dzz 110 -0.474607 4 C dzz
Vector 292 Occ=0.000000D+00 E= 3.757663D+00
MO Center= 4.8D-01, 6.5D-01, 4.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.251236 4 C s 155 13.898767 6 C s
126 -13.808876 5 C s 242 -13.084397 9 C s
213 12.350212 8 C s 184 -12.041998 7 C s
244 -8.207465 9 C py 215 7.091019 8 C py
100 5.203717 4 C pz 98 4.823140 4 C px
Vector 293 Occ=0.000000D+00 E= 3.761117D+00
MO Center= -1.5D-02, 6.8D-01, -8.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 0.784807 6 C dxy 173 -0.785110 6 C dyz
111 -0.710970 4 C dxx 116 0.695856 4 C dzz
141 -0.697819 5 C dxy 228 -0.681072 8 C dxy
156 -0.655529 6 C px 260 -0.649173 9 C dyz
158 0.595172 6 C pz 167 0.594873 6 C dyz
Vector 294 Occ=0.000000D+00 E= 3.811060D+00
MO Center= 6.3D-02, 6.1D-01, 9.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.839839 4 C s 126 -6.728084 5 C s
155 4.939273 6 C s 128 4.157200 5 C py
186 -2.891627 7 C py 242 -2.646389 9 C s
213 -2.628145 8 C s 98 2.586203 4 C px
100 2.561408 4 C pz 157 -2.438945 6 C py
Vector 295 Occ=0.000000D+00 E= 3.859787D+00
MO Center= 6.4D-01, 1.3D+00, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.519317 6 C s 184 -14.528119 7 C s
213 10.731711 8 C s 126 -8.600683 5 C s
215 6.707984 8 C py 242 -6.197254 9 C s
97 5.779706 4 C s 187 5.306796 7 C pz
185 5.111025 7 C px 157 -4.478151 6 C py
Vector 296 Occ=0.000000D+00 E= 3.871533D+00
MO Center= 8.8D-02, 5.2D-01, 4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.323863 7 C s 126 4.054229 5 C s
242 -3.806251 9 C s 399 3.307213 16 H s
112 2.732443 4 C dxy 115 2.630471 4 C dyz
99 -2.511122 4 C py 258 -2.397793 9 C dxz
41 2.373636 2 N py 275 -2.327397 10 N s
Vector 297 Occ=0.000000D+00 E= 3.874190D+00
MO Center= 3.7D-01, 6.7D-01, 3.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.068570 4 C dxy 115 -0.928395 4 C dyz
199 -0.860795 7 C dxy 202 0.759877 7 C dyz
140 0.676417 5 C dxx 174 -0.673556 6 C dzz
145 -0.619632 5 C dzz 227 -0.604392 8 C dxx
261 0.586071 9 C dzz 106 -0.582770 4 C dxy
Vector 298 Occ=0.000000D+00 E= 3.903976D+00
MO Center= 9.3D-02, -8.3D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.943967 10 N px 270 -0.887593 10 N pz
218 -0.710322 8 C px 264 -0.707443 10 N px
220 0.666715 8 C pz 266 0.664814 10 N pz
36 -0.657592 2 N px 276 0.628974 10 N px
38 0.619021 2 N pz 278 -0.594216 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.914137D+00
MO Center= 3.1D-02, 7.1D-01, -3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.412404 9 C s 213 -5.314483 8 C s
155 -4.947089 6 C s 97 -4.116133 4 C s
99 3.373010 4 C py 184 3.019469 7 C s
144 -2.688042 5 C dyz 141 -2.497263 5 C dxy
186 2.451685 7 C py 202 -2.256761 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.928709D+00
MO Center= -7.9D-01, 2.1D-01, -8.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.963273 2 N px 38 -0.902727 2 N pz
260 0.729886 9 C dyz 32 -0.708579 2 N px
257 -0.700963 9 C dxy 34 0.665454 2 N pz
102 -0.636271 4 C px 104 0.608231 4 C pz
100 -0.600539 4 C pz 98 0.592011 4 C px
Vector 301 Occ=0.000000D+00 E= 3.969992D+00
MO Center= 4.1D-01, 4.9D-01, 3.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.148738 8 C s 184 -2.751081 7 C s
201 -2.263044 7 C dyy 97 -2.129945 4 C s
43 2.071395 2 N s 122 2.073422 5 C s
215 1.872912 8 C py 258 1.881421 9 C dxz
142 1.786171 5 C dxz 180 -1.586835 7 C s
Vector 302 Occ=0.000000D+00 E= 3.982765D+00
MO Center= 1.8D+00, -2.5D-02, 2.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.938798 7 C dxy 202 -0.934392 7 C dyz
324 -0.823556 12 H px 218 -0.770065 8 C px
326 0.771876 12 H pz 220 0.751381 8 C pz
189 0.614916 7 C px 191 -0.553095 7 C pz
327 0.542427 12 H px 228 0.515395 8 C dxy
Vector 303 Occ=0.000000D+00 E= 4.059361D+00
MO Center= 9.0D-02, 8.1D-01, 1.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.588826 7 C s 213 -3.679960 8 C s
115 -3.100445 4 C dyz 155 -3.014660 6 C s
242 2.835793 9 C s 142 -2.763031 5 C dxz
112 -2.608585 4 C dxy 202 -2.561543 7 C dyz
97 -2.523919 4 C s 114 2.321246 4 C dyy
Vector 304 Occ=0.000000D+00 E= 4.110294D+00
MO Center= -7.1D-01, -1.3D+00, -6.3D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.836934 16 H px 404 -0.785859 16 H pz
405 -0.764939 16 H px 407 0.718338 16 H pz
257 -0.679797 9 C dxy 260 0.679444 9 C dyz
254 -0.593335 9 C dyz 251 0.589875 9 C dxy
218 -0.353135 8 C px 220 0.322924 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.126799D+00
MO Center= -5.3D-01, 2.4D+00, -7.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.945701 5 C s 213 1.948498 8 C s
97 1.925785 4 C s 155 1.673074 6 C s
184 -1.576709 7 C s 242 -1.287685 9 C s
257 -1.174106 9 C dxy 231 -1.010367 8 C dyz
201 0.986087 7 C dyy 209 -0.933688 8 C s
Vector 306 Occ=0.000000D+00 E= 4.127324D+00
MO Center= -1.4D-01, 5.7D-01, -2.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.696698 4 C s 126 -7.659706 5 C s
213 7.679620 8 C s 155 6.659425 6 C s
184 -6.292004 7 C s 242 -5.190058 9 C s
257 -3.992106 9 C dxy 201 3.872275 7 C dyy
260 -3.737087 9 C dyz 209 -3.663089 8 C s
Vector 307 Occ=0.000000D+00 E= 4.197562D+00
MO Center= 3.7D-01, 4.2D-01, 3.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.791375 9 C s 213 -6.798689 8 C s
216 3.258262 8 C pz 126 -3.168803 5 C s
214 3.048836 8 C px 260 -2.887915 9 C dyz
399 2.853115 16 H s 257 -2.821573 9 C dxy
339 -2.705470 13 O s 122 2.537158 5 C s
Vector 308 Occ=0.000000D+00 E= 4.218256D+00
MO Center= -3.1D-02, 9.4D-02, -4.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.596274 7 C s 213 -5.049055 8 C s
231 3.085433 8 C dyz 228 2.629803 8 C dxy
214 -2.597577 8 C px 186 -2.569256 7 C py
216 -2.579377 8 C pz 113 2.536180 4 C dxz
126 -2.548506 5 C s 273 2.197355 10 N py
Vector 309 Occ=0.000000D+00 E= 4.230124D+00
MO Center= 1.2D-01, 1.1D+00, 2.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.011549 9 C s 389 -5.178890 15 H s
97 -4.415223 4 C s 144 -4.015553 5 C dyz
99 3.868135 4 C py 143 3.507164 5 C dyy
141 -3.260310 5 C dxy 122 2.836498 5 C s
126 -2.603906 5 C s 113 -2.453944 4 C dxz
Vector 310 Occ=0.000000D+00 E= 4.307627D+00
MO Center= 4.4D-01, 4.5D-01, 4.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.442997 9 C s 399 5.440956 16 H s
238 -5.192125 9 C s 155 -5.078733 6 C s
259 -4.853455 9 C dyy 151 3.464515 6 C s
122 -3.259876 5 C s 97 -3.160036 4 C s
201 -2.937296 7 C dyy 113 2.760015 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.341902D+00
MO Center= 5.9D-02, 9.9D-02, 5.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.158957 8 C s 155 -4.150226 6 C s
271 -2.707881 10 N s 242 -2.396596 9 C s
99 2.288534 4 C py 245 -2.228543 9 C pz
243 -1.984890 9 C px 127 1.608253 5 C px
129 1.586955 5 C pz 230 -1.546290 8 C dyy
Vector 312 Occ=0.000000D+00 E= 4.357382D+00
MO Center= -4.0D-01, 9.7D-01, -5.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.765117 4 C s 242 -5.277222 9 C s
184 3.957500 7 C s 126 -2.769659 5 C s
155 -2.719492 6 C s 201 -2.233350 7 C dyy
213 -2.121125 8 C s 180 -1.868507 7 C s
151 1.716955 6 C s 39 -1.611187 2 N s
Vector 313 Occ=0.000000D+00 E= 4.387851D+00
MO Center= 1.0D+00, -4.7D-02, 1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.920629 16 H s 238 3.572766 9 C s
259 3.583598 9 C dyy 322 3.355199 12 H s
275 2.941012 10 N s 180 2.755660 7 C s
372 -2.713698 14 O s 304 -2.521425 11 O s
242 -2.107337 9 C s 229 -2.077469 8 C dxz
Vector 314 Occ=0.000000D+00 E= 4.404663D+00
MO Center= 4.2D-01, -2.0D-02, 4.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.260203 9 C s 155 3.241245 6 C s
97 -3.112946 4 C s 99 3.025297 4 C py
186 -2.909568 7 C py 213 -2.706177 8 C s
126 -2.329564 5 C s 231 -2.237356 8 C dyz
322 -1.986379 12 H s 228 -1.873981 8 C dxy
Vector 315 Occ=0.000000D+00 E= 4.460523D+00
MO Center= 6.3D-01, 4.9D-01, 6.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.715826 5 C s 97 4.451082 4 C s
155 3.727931 6 C s 114 -2.873928 4 C dyy
184 -2.621612 7 C s 151 -2.088486 6 C s
244 -1.847670 9 C py 113 1.797257 4 C dxz
202 -1.606054 7 C dyz 130 1.545161 5 C s
Vector 316 Occ=0.000000D+00 E= 4.514965D+00
MO Center= 7.9D-01, 2.9D-01, 8.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.536562 4 C s 213 -3.073274 8 C s
368 2.697928 14 O s 114 -2.658415 4 C dyy
159 -2.586687 6 C s 130 2.450714 5 C s
187 -2.118998 7 C pz 185 -2.087236 7 C px
113 1.990488 4 C dxz 101 1.933979 4 C s
Vector 317 Occ=0.000000D+00 E= 4.554459D+00
MO Center= -5.8D-02, 3.9D-04, -6.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.533307 5 C s 159 -3.423349 6 C s
155 2.911419 6 C s 101 2.568830 4 C s
133 2.425804 5 C pz 190 -2.366843 7 C py
188 -2.329397 7 C s 131 2.312812 5 C px
103 2.161892 4 C py 142 -2.113375 5 C dxz
Vector 318 Occ=0.000000D+00 E= 4.598720D+00
MO Center= -6.9D-01, 3.8D-01, -7.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.041392 4 C py 215 -5.033351 8 C py
244 4.647292 9 C py 186 -4.395499 7 C py
242 4.294589 9 C s 97 -3.610962 4 C s
245 -3.349488 9 C pz 213 -2.916762 8 C s
243 -2.726217 9 C px 127 2.619891 5 C px
Vector 319 Occ=0.000000D+00 E= 4.636302D+00
MO Center= 2.1D-01, -2.5D-01, 2.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.597743 8 C s 231 -5.244370 8 C dyz
99 5.169747 4 C py 260 -5.088057 9 C dyz
257 -5.033251 9 C dxy 228 -4.911991 8 C dxy
114 -4.144403 4 C dyy 126 -4.086878 5 C s
242 -4.057439 9 C s 186 -3.995087 7 C py
Vector 320 Occ=0.000000D+00 E= 4.767999D+00
MO Center= 4.9D-02, 4.0D-01, 1.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.312192 7 C s 126 -3.044616 5 C s
97 -3.005123 4 C s 389 2.910836 15 H s
368 -2.551907 14 O s 200 2.322344 7 C dxz
93 2.124213 4 C s 143 -1.871334 5 C dyy
130 -1.824525 5 C s 43 1.790431 2 N s
Vector 321 Occ=0.000000D+00 E= 4.836871D+00
MO Center= -2.6D-01, -2.4D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.676097 16 H s 259 -4.146275 9 C dyy
230 2.925582 8 C dyy 242 -2.785275 9 C s
257 -2.766335 9 C dxy 238 -2.725144 9 C s
209 2.700069 8 C s 93 2.418294 4 C s
113 2.176939 4 C dxz 260 -2.162769 9 C dyz
Vector 322 Occ=0.000000D+00 E= 4.855039D+00
MO Center= -3.1D-01, 4.0D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.203248 6 C s 242 -3.784511 9 C s
389 -3.228823 15 H s 271 3.075123 10 N s
39 2.377620 2 N s 151 -2.262748 6 C s
144 -1.944447 5 C dyz 143 1.834124 5 C dyy
184 -1.808333 7 C s 257 -1.810415 9 C dxy
Vector 323 Occ=0.000000D+00 E= 4.935317D+00
MO Center= 1.4D-01, -1.0D+00, 2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.790967 10 N dxx 284 -0.757976 10 N dzz
285 -0.744542 10 N dxx 290 0.707520 10 N dzz
48 0.675111 2 N dxy 54 -0.631525 2 N dxy
51 -0.583792 2 N dyz 57 0.553170 2 N dyz
289 0.431633 10 N dyz 283 -0.418015 10 N dyz
Vector 324 Occ=0.000000D+00 E= 4.945021D+00
MO Center= -7.5D-01, -2.3D-01, -7.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.111819 2 N dxy 54 -1.087379 2 N dxy
51 -1.033808 2 N dyz 57 0.997369 2 N dyz
115 -0.747962 4 C dyz 112 0.738290 4 C dxy
280 -0.714289 10 N dxy 283 0.674009 10 N dyz
289 -0.651217 10 N dyz 286 0.630277 10 N dxy
Vector 325 Occ=0.000000D+00 E= 4.945703D+00
MO Center= -1.7D-01, -2.0D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.985655 10 N s 39 3.649156 2 N s
213 2.360197 8 C s 273 -2.064640 10 N py
230 1.708216 8 C dyy 126 -1.593942 5 C s
216 1.462877 8 C pz 97 -1.434744 4 C s
300 1.392500 11 O s 186 1.313329 7 C py
Vector 326 Occ=0.000000D+00 E= 4.965383D+00
MO Center= 1.3D-01, -1.0D+00, 2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.126865 10 N dxy 286 -1.007285 10 N dxy
283 -0.998911 10 N dyz 289 0.892955 10 N dyz
51 -0.572511 2 N dyz 228 -0.555790 8 C dxy
57 0.550880 2 N dyz 48 0.534972 2 N dxy
54 -0.523184 2 N dxy 231 0.507935 8 C dyz
Vector 327 Occ=0.000000D+00 E= 4.975810D+00
MO Center= -1.1D+00, 5.9D-02, -1.2D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.871414 2 N dxx 52 -0.858882 2 N dzz
53 -0.763800 2 N dxx 58 0.750611 2 N dzz
280 -0.500045 10 N dxy 286 0.437365 10 N dxy
116 0.410397 4 C dzz 283 0.404831 10 N dyz
111 -0.399625 4 C dxx 284 -0.384208 10 N dzz
Vector 328 Occ=0.000000D+00 E= 5.105688D+00
MO Center= 9.2D-01, -1.7D+00, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.846982 11 O px 299 -0.794784 11 O pz
293 -0.691840 11 O px 295 0.649368 11 O pz
336 -0.575138 13 O px 301 -0.552110 11 O px
338 0.538931 13 O pz 303 0.519920 11 O pz
332 0.474757 13 O px 334 -0.444834 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.126644D+00
MO Center= -1.0D+00, -2.3D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.691326 3 O px 67 -0.648797 3 O pz
7 -0.588922 1 O px 297 -0.574908 11 O px
61 -0.566717 3 O px 9 0.552788 1 O pz
299 0.539817 11 O pz 63 0.531910 3 O pz
3 0.484279 1 O px 293 0.463513 11 O px
Vector 330 Occ=0.000000D+00 E= 5.130797D+00
MO Center= 1.3D-01, -1.8D+00, 3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.903692 13 O px 338 -0.848799 13 O pz
332 -0.730781 13 O px 334 0.686522 13 O pz
340 -0.650955 13 O px 276 -0.614211 10 N px
342 0.612168 13 O pz 278 0.568503 10 N pz
218 0.473550 8 C px 7 -0.470879 1 O px
Vector 331 Occ=0.000000D+00 E= 5.140233D+00
MO Center= -2.0D+00, 4.7D-01, -2.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.787802 3 O px 7 0.758944 1 O px
67 -0.741144 3 O pz 9 -0.714021 1 O pz
44 -0.713349 2 N px 46 0.667361 2 N pz
61 -0.635391 3 O px 3 -0.612137 1 O px
63 0.597726 3 O pz 69 -0.583319 3 O px
Vector 332 Occ=0.000000D+00 E= 5.153736D+00
MO Center= -2.8D-01, -4.5D-01, -2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.719124 9 C s 257 2.963854 9 C dxy
231 2.820728 8 C dyz 260 2.793994 9 C dyz
184 2.760608 7 C s 228 2.632077 8 C dxy
155 -2.507371 6 C s 399 -2.465653 16 H s
213 -2.278833 8 C s 130 2.222415 5 C s
Vector 333 Occ=0.000000D+00 E= 5.158519D+00
MO Center= -8.7D-01, 1.3D+00, -1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.755691 5 C pz 131 2.533919 5 C px
159 -2.542663 6 C s 188 -1.984890 7 C s
101 1.842496 4 C s 72 1.561105 3 O s
130 1.536437 5 C s 271 1.508219 10 N s
99 1.492842 4 C py 390 1.497670 15 H s
Vector 334 Occ=0.000000D+00 E= 5.180540D+00
MO Center= 1.9D+00, 6.6D-01, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.133732 14 O px 367 -1.069817 14 O pz
189 -0.964251 7 C px 191 0.921444 7 C pz
361 -0.902361 14 O px 363 0.851925 14 O pz
369 -0.848768 14 O px 218 0.803520 8 C px
371 0.798485 14 O pz 220 -0.763687 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.227129D+00
MO Center= -2.7D-01, -1.1D+00, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.284139 13 O s 184 -1.981294 7 C s
242 -1.944059 9 C s 14 1.850908 1 O s
159 1.721561 6 C s 130 -1.614307 5 C s
399 -1.619402 16 H s 249 1.556506 9 C pz
101 -1.545099 4 C s 45 -1.505343 2 N py
Vector 336 Occ=0.000000D+00 E= 5.229769D+00
MO Center= -1.2D+00, 5.8D-02, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.749015 6 C s 130 -4.223610 5 C s
101 -3.979143 4 C s 45 -3.866253 2 N py
72 -3.697471 3 O s 188 3.528138 7 C s
131 -3.289531 5 C px 133 -3.206205 5 C pz
132 -3.078476 5 C py 162 -2.929668 6 C pz
Vector 337 Occ=0.000000D+00 E= 5.242481D+00
MO Center= -2.8D-01, -6.1D-01, -2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.690907 2 N s 304 -3.165441 11 O s
72 -2.255305 3 O s 278 2.147695 10 N pz
276 2.048568 10 N px 275 1.671035 10 N s
130 -1.625228 5 C s 249 1.595998 9 C pz
113 1.574959 4 C dxz 343 1.475911 13 O s
Vector 338 Occ=0.000000D+00 E= 5.246358D+00
MO Center= 2.3D-01, -9.2D-01, 3.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.930365 10 N s 43 -3.212468 2 N s
304 -2.919500 11 O s 130 -2.472694 5 C s
219 2.345660 8 C py 188 2.282254 7 C s
14 2.163448 1 O s 101 -1.686069 4 C s
343 -1.544840 13 O s 133 -1.518589 5 C pz
Vector 339 Occ=0.000000D+00 E= 5.338972D+00
MO Center= 8.2D-02, 7.5D-01, 1.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.643783 2 N s 182 2.225205 7 C py
271 -2.064834 10 N s 95 -2.047968 4 C py
154 -1.710643 6 C pz 125 -1.642274 5 C pz
115 -1.631116 4 C dyz 123 -1.631792 5 C px
186 1.609400 7 C py 202 -1.581210 7 C dyz
Vector 340 Occ=0.000000D+00 E= 5.375995D+00
MO Center= -5.0D-01, -1.1D-01, -5.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.083387 2 N s 242 -6.328695 9 C s
271 5.950774 10 N s 126 -5.240712 5 C s
155 4.561407 6 C s 184 -4.535725 7 C s
114 -4.023095 4 C dyy 97 3.897614 4 C s
213 3.200652 8 C s 93 -3.169160 4 C s
Vector 341 Occ=0.000000D+00 E= 5.504727D+00
MO Center= -2.0D-01, -5.4D-01, -1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.765336 10 N s 39 -7.486287 2 N s
215 4.972362 8 C py 184 -3.041559 7 C s
98 -2.578202 4 C px 126 2.574404 5 C s
100 -2.553492 4 C pz 209 -2.402996 8 C s
267 -2.336325 10 N s 273 2.201491 10 N py
Vector 342 Occ=0.000000D+00 E= 5.602818D+00
MO Center= 4.3D-01, -1.1D+00, 5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 2.614056 10 N dyz 286 2.443079 10 N dxy
215 -2.244583 8 C py 273 -1.794120 10 N py
229 -1.695878 8 C dxz 184 1.659607 7 C s
230 1.603510 8 C dyy 213 -1.337022 8 C s
231 -1.271988 8 C dyz 242 1.240295 9 C s
Vector 343 Occ=0.000000D+00 E= 5.643658D+00
MO Center= -6.9D-01, 7.9D-02, -7.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.452972 4 C dyz 112 2.033651 4 C dxy
126 1.949599 5 C s 230 -1.958095 8 C dyy
184 -1.776979 7 C s 54 1.639082 2 N dxy
229 1.626059 8 C dxz 242 1.579796 9 C s
42 -1.509670 2 N pz 97 -1.492316 4 C s
Vector 344 Occ=0.000000D+00 E= 5.679623D+00
MO Center= -5.9D-01, -6.9D-01, -5.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.299913 8 C py 273 1.907668 10 N py
57 -1.666588 2 N dyz 231 1.663488 8 C dyz
228 1.648447 8 C dxy 287 -1.617543 10 N dxz
112 -1.568959 4 C dxy 100 -1.502139 4 C pz
288 1.486883 10 N dyy 98 -1.427892 4 C px
Vector 345 Occ=0.000000D+00 E= 5.772235D+00
MO Center= -5.3D-01, -1.7D-01, -5.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.927523 4 C dyz 112 3.804936 4 C dxy
242 -3.490666 9 C s 57 2.920280 2 N dyz
259 2.833919 9 C dyy 54 2.770750 2 N dxy
238 2.743533 9 C s 257 2.688829 9 C dxy
228 2.675421 8 C dxy 231 2.652647 8 C dyz
Vector 346 Occ=0.000000D+00 E= 5.948313D+00
MO Center= 1.6D+00, 2.6D-01, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -2.433992 7 C py 155 2.408107 6 C s
229 2.338880 8 C dxz 130 -1.933050 5 C s
216 -1.788035 8 C pz 322 1.761219 12 H s
214 -1.738532 8 C px 228 -1.724556 8 C dxy
231 -1.626111 8 C dyz 202 1.503977 7 C dyz
Vector 347 Occ=0.000000D+00 E= 6.283371D+00
MO Center= 1.5D+00, -2.0D-01, 1.6D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.285180 8 C s 271 1.870882 10 N s
215 1.427628 8 C py 200 -1.417845 7 C dxz
184 -1.237860 7 C s 130 1.171981 5 C s
267 -1.169615 10 N s 201 1.062347 7 C dyy
367 -1.036428 14 O pz 155 1.003137 6 C s
Vector 348 Occ=0.000000D+00 E= 6.395604D+00
MO Center= -6.0D-01, -4.0D-01, -6.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.717475 2 N dyy 114 -1.371833 4 C dyy
231 1.363951 8 C dyz 43 1.330140 2 N s
39 -1.313620 2 N s 228 1.263357 8 C dxy
275 -1.249719 10 N s 229 1.205909 8 C dxz
201 -1.128106 7 C dyy 35 1.118360 2 N s
Vector 349 Occ=0.000000D+00 E= 6.406345D+00
MO Center= 1.7D-01, -1.1D-01, 1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 -3.092012 7 C dyy 155 -3.044230 6 C s
213 -2.964951 8 C s 114 2.919179 4 C dyy
231 2.834369 8 C dyz 184 2.796320 7 C s
228 2.670667 8 C dxy 126 2.404366 5 C s
242 2.403136 9 C s 238 -2.233964 9 C s
Vector 350 Occ=0.000000D+00 E= 6.503676D+00
MO Center= -1.2D-02, -1.3D+00, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.383370 7 C s 37 1.360093 2 N py
99 -1.317959 4 C py 337 -1.242457 13 O py
343 -1.209530 13 O s 214 1.197036 8 C px
215 1.177423 8 C py 186 1.164168 7 C py
216 1.159716 8 C pz 268 -1.159965 10 N px
Vector 351 Occ=0.000000D+00 E= 6.524101D+00
MO Center= -1.2D+00, -3.3D-01, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.051676 2 N py 242 -1.737342 9 C s
99 -1.675018 4 C py 41 1.460630 2 N py
57 -1.365964 2 N dyz 54 -1.303670 2 N dxy
238 -1.274149 9 C s 14 -1.238349 1 O s
66 1.190709 3 O py 72 1.145717 3 O s
Vector 352 Occ=0.000000D+00 E= 6.842000D+00
MO Center= 6.6D-01, -2.6D+00, 9.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.815793 13 O dzz 347 0.764329 13 O dxx
348 -0.647934 13 O dxy 351 0.468119 13 O dyz
312 -0.446006 11 O dyz 309 0.440492 11 O dxy
358 0.400877 13 O dzz 353 -0.375115 13 O dxx
354 0.323203 13 O dxy 357 -0.234444 13 O dyz
Vector 353 Occ=0.000000D+00 E= 6.848691D+00
MO Center= -2.2D+00, 7.7D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.692956 1 O dyz 77 -0.650611 3 O dxy
19 -0.626432 1 O dxy 18 -0.609120 1 O dxx
23 0.547882 1 O dzz 80 0.529997 3 O dyz
81 -0.481920 3 O dzz 76 0.426926 3 O dxx
28 -0.324016 1 O dyz 24 0.301451 1 O dxx
Vector 354 Occ=0.000000D+00 E= 6.858905D+00
MO Center= 4.6D-01, -9.5D-01, 5.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.989229 11 O dxy 312 -0.920641 11 O dyz
315 -0.504207 11 O dxy 318 0.471915 11 O dyz
377 0.453287 14 O dxy 380 -0.427307 14 O dyz
81 -0.400827 3 O dzz 348 0.386760 13 O dxy
76 0.383145 3 O dxx 18 0.333630 1 O dxx
Vector 355 Occ=0.000000D+00 E= 6.862882D+00
MO Center= -1.0D+00, -1.8D-01, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.670497 11 O dxy 312 -0.623890 11 O dyz
81 0.589488 3 O dzz 76 -0.559383 3 O dxx
18 -0.512080 1 O dxx 23 0.492772 1 O dzz
77 0.386098 3 O dxy 315 -0.342734 11 O dxy
318 0.320946 11 O dyz 87 -0.292466 3 O dzz
Vector 356 Occ=0.000000D+00 E= 6.948743D+00
MO Center= -2.1D+00, 6.7D-01, -2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.657477 2 N s 97 -1.662184 4 C s
213 -1.355163 8 C s 20 -1.253572 1 O dxz
78 -1.122099 3 O dxz 155 -1.038913 6 C s
39 0.771346 2 N s 216 0.737219 8 C pz
242 0.737420 9 C s 159 -0.730975 6 C s
Vector 357 Occ=0.000000D+00 E= 6.953750D+00
MO Center= -6.1D-02, -2.2D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.529962 4 C s 349 1.456265 13 O dxz
275 -1.434543 10 N s 242 -1.056821 9 C s
126 -1.016954 5 C s 215 -0.969013 8 C py
300 -0.820809 11 O s 355 -0.786576 13 O dxz
351 -0.736197 13 O dyz 274 0.710858 10 N pz
Vector 358 Occ=0.000000D+00 E= 6.986402D+00
MO Center= -1.7D+00, 1.5D-02, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.269377 9 C s 213 -3.299091 8 C s
99 2.541291 4 C py 97 -2.432567 4 C s
41 -1.881360 2 N py 244 1.775445 9 C py
216 1.721197 8 C pz 214 1.627042 8 C px
100 -1.196934 4 C pz 10 1.124095 1 O s
Vector 359 Occ=0.000000D+00 E= 7.018925D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.857186 13 O dxy 351 -0.835756 13 O dyz
308 0.737466 11 O dxx 313 -0.739570 11 O dzz
354 -0.590927 13 O dxy 357 0.577341 13 O dyz
319 0.511701 11 O dzz 314 -0.508890 11 O dxx
377 -0.341257 14 O dxy 285 -0.331032 10 N dxx
Vector 360 Occ=0.000000D+00 E= 7.040069D+00
MO Center= -2.2D+00, 6.7D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.843620 1 O dxy 80 -0.745238 3 O dyz
22 -0.709738 1 O dyz 77 0.706275 3 O dxy
25 -0.600702 1 O dxy 54 -0.563050 2 N dxy
86 0.531086 3 O dyz 57 0.526848 2 N dyz
28 0.506852 1 O dyz 83 -0.504867 3 O dxy
Vector 361 Occ=0.000000D+00 E= 7.056731D+00
MO Center= 1.2D+00, -1.9D+00, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 -0.740816 13 O dyz 348 0.705794 13 O dxy
313 0.635691 11 O dzz 308 -0.629698 11 O dxx
357 0.490927 13 O dyz 347 0.468703 13 O dxx
354 -0.467105 13 O dxy 377 -0.462954 14 O dxy
380 0.464619 14 O dyz 319 -0.433350 11 O dzz
Vector 362 Occ=0.000000D+00 E= 7.070062D+00
MO Center= 1.9D+00, 4.0D-01, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.919332 14 O dxx 381 -0.881547 14 O dzz
382 -0.602803 14 O dxx 387 0.579120 14 O dzz
380 -0.479731 14 O dyz 203 0.348494 7 C dzz
198 -0.333791 7 C dxx 377 0.332417 14 O dxy
386 0.302786 14 O dyz 369 0.295180 14 O px
Vector 363 Occ=0.000000D+00 E= 7.077825D+00
MO Center= -2.2D+00, 5.3D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.973210 3 O dxy 19 0.956386 1 O dxy
80 0.959730 3 O dyz 22 -0.860252 1 O dyz
83 0.665839 3 O dxy 86 -0.656447 3 O dyz
25 -0.652838 1 O dxy 28 0.587543 1 O dyz
40 -0.388021 2 N px 42 0.364336 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.098477D+00
MO Center= 1.8D+00, 1.2D-03, 1.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.137872 14 O dxy 380 -1.001798 14 O dyz
383 -0.755073 14 O dxy 386 0.662251 14 O dyz
309 -0.572978 11 O dxy 312 0.539581 11 O dyz
381 0.453344 14 O dzz 348 0.375012 13 O dxy
351 -0.374133 13 O dyz 315 0.367669 11 O dxy
Vector 365 Occ=0.000000D+00 E= 7.165520D+00
MO Center= 4.2D-01, -1.0D+00, 5.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.193521 9 C s 155 -1.747083 6 C s
97 -1.715229 4 C s 300 -1.032547 11 O s
126 0.999051 5 C s 186 0.935193 7 C py
275 -0.829712 10 N s 231 0.770028 8 C dyz
244 0.759195 9 C py 216 0.703423 8 C pz
Vector 366 Occ=0.000000D+00 E= 7.184313D+00
MO Center= -1.2D+00, -2.5D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.217997 9 C s 97 -1.753910 4 C s
126 1.697886 5 C s 155 -1.419272 6 C s
213 -1.309374 8 C s 216 1.020920 8 C pz
41 1.011844 2 N py 214 0.919416 8 C px
231 0.899078 8 C dyz 244 0.878118 9 C py
Vector 367 Occ=0.000000D+00 E= 7.211991D+00
MO Center= 1.4D+00, -1.9D+00, 1.6D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 1.614013 10 N s 215 1.472617 8 C py
184 -1.397996 7 C s 214 1.075056 8 C px
242 1.071973 9 C s 186 1.055540 7 C py
216 1.002594 8 C pz 274 -0.996151 10 N pz
310 0.947296 11 O dxz 272 -0.932411 10 N px
Vector 368 Occ=0.000000D+00 E= 7.305375D+00
MO Center= -5.1D-01, -5.3D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.497998 2 N s 242 -2.229924 9 C s
126 -1.934864 5 C s 100 1.716457 4 C pz
155 1.669614 6 C s 98 1.610491 4 C px
275 1.518207 10 N s 43 1.477190 2 N s
42 1.412272 2 N pz 184 -1.402197 7 C s
Vector 369 Occ=0.000000D+00 E= 7.343878D+00
MO Center= -3.4D-01, -7.3D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.009904 2 N s 271 -3.900591 10 N s
215 -3.374480 8 C py 126 -2.097526 5 C s
275 -2.050827 10 N s 98 1.995331 4 C px
100 1.977507 4 C pz 213 1.872725 8 C s
273 -1.832869 10 N py 43 1.709103 2 N s
Vector 370 Occ=0.000000D+00 E= 7.457152D+00
MO Center= 1.3D+00, -5.7D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.822970 14 O s 271 -3.715573 10 N s
155 -3.187560 6 C s 300 1.998790 11 O s
186 1.914516 7 C py 339 1.881323 13 O s
321 -1.839897 12 H s 187 -1.824241 7 C pz
370 -1.715851 14 O py 216 1.607516 8 C pz
Vector 371 Occ=0.000000D+00 E= 7.497981D+00
MO Center= 1.2D+00, -7.6D-01, 1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.545380 14 O s 300 -2.658965 11 O s
187 -2.264271 7 C pz 215 -2.194133 8 C py
185 -2.086337 7 C px 275 -2.076990 10 N s
273 -1.980957 10 N py 155 -1.961841 6 C s
180 -1.868158 7 C s 184 1.713944 7 C s
Vector 372 Occ=0.000000D+00 E= 7.510250D+00
MO Center= -1.5D+00, 5.5D-01, -1.6D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 3.420143 14 O s 242 2.844496 9 C s
10 -2.782523 1 O s 68 -2.766415 3 O s
43 -2.574713 2 N s 155 -1.994632 6 C s
35 1.526210 2 N s 70 -1.493545 3 O py
12 1.477572 1 O py 159 1.429486 6 C s
Vector 373 Occ=0.000000D+00 E= 7.542853D+00
MO Center= -1.4D-01, -7.9D-01, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.476193 11 O s 68 3.368942 3 O s
41 3.209145 2 N py 339 -3.174717 13 O s
99 -2.974287 4 C py 10 -2.955856 1 O s
214 2.515084 8 C px 216 2.489502 8 C pz
272 -2.265685 10 N px 274 -2.246672 10 N pz
Vector 374 Occ=0.000000D+00 E= 7.567971D+00
MO Center= -6.2D-01, -4.6D-01, -6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.701979 9 C s 41 -4.167305 2 N py
10 3.994452 1 O s 68 -3.765210 3 O s
99 3.577168 4 C py 300 3.550911 11 O s
339 -3.331307 13 O s 216 2.669545 8 C pz
214 2.567718 8 C px 273 -2.295348 10 N py
Vector 375 Occ=0.000000D+00 E= 7.632194D+00
MO Center= 1.7D+00, -3.9D-01, 1.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 3.801969 13 O s 242 -2.896015 9 C s
216 -2.555325 8 C pz 214 -2.492890 8 C px
300 -2.468611 11 O s 186 -2.440659 7 C py
273 2.361200 10 N py 275 2.320684 10 N s
184 2.115463 7 C s 213 -1.919448 8 C s
Vector 376 Occ=0.000000D+00 E= 7.707009D+00
MO Center= 2.0D+00, 4.4D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.425840 8 C py 372 -2.242319 14 O s
321 -2.211192 12 H s 186 1.913656 7 C py
328 -1.862812 12 H py 275 1.694786 10 N s
213 1.607524 8 C s 339 1.438119 13 O s
386 -1.444946 14 O dyz 185 1.423967 7 C px
Vector 377 Occ=0.000000D+00 E= 8.738728D+00
MO Center= 4.5D-02, 5.6D-01, -5.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.739602 9 C s 97 3.595425 4 C s
213 3.270280 8 C s 122 3.146936 5 C s
43 -2.850952 2 N s 93 2.642803 4 C s
151 2.588210 6 C s 180 2.553210 7 C s
209 2.512817 8 C s 242 2.268319 9 C s
Vector 378 Occ=0.000000D+00 E= 8.822588D+00
MO Center= 2.0D-01, 8.3D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.525690 6 C s 238 -4.001037 9 C s
184 3.283254 7 C s 126 3.161583 5 C s
213 -3.100454 8 C s 97 -2.901450 4 C s
122 2.136926 5 C s 180 1.977102 7 C s
163 -1.719069 6 C dxx 166 -1.714243 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.866115D+00
MO Center= 2.6D-01, 5.6D-01, 2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.077093 8 C s 209 3.641750 8 C s
97 -3.536503 4 C s 180 3.463843 7 C s
122 -3.160442 5 C s 184 3.071235 7 C s
93 -2.894395 4 C s 275 -2.729800 10 N s
43 2.462348 2 N s 221 -1.802804 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.045759D+00
MO Center= 3.1D-02, 6.9D-01, -3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.474829 4 C s 184 4.856229 7 C s
155 -4.228247 6 C s 242 -4.137839 9 C s
93 3.346436 4 C s 151 -2.920744 6 C s
180 2.718506 7 C s 238 -2.614574 9 C s
43 -2.191893 2 N s 116 -2.021350 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.058532D+00
MO Center= 2.2D-01, 5.7D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.376164 8 C s 126 4.829817 5 C s
242 -4.191520 9 C s 184 -4.033526 7 C s
122 3.401501 5 C s 159 3.128720 6 C s
209 3.083213 8 C s 130 -2.480501 5 C s
275 -2.387867 10 N s 188 2.361718 7 C s
Vector 382 Occ=0.000000D+00 E= 9.187685D+00
MO Center= 1.5D-01, 1.0D+00, 6.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.804974 6 C s 126 -6.946693 5 C s
97 6.844548 4 C s 242 -6.729117 9 C s
184 -6.530129 7 C s 213 6.316371 8 C s
151 3.134612 6 C s 122 -2.422567 5 C s
238 -2.356067 9 C s 130 2.086970 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282480D+01
MO Center= -4.9D-01, -5.1D-01, -4.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.400003 2 N s 271 -5.176444 10 N s
35 4.927142 2 N s 267 -4.632386 10 N s
47 -2.355975 2 N dxx 52 -2.355667 2 N dzz
50 -2.331522 2 N dyy 279 2.221954 10 N dxx
282 2.225674 10 N dyy 284 2.221861 10 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284306D+01
MO Center= -3.4D-01, -6.4D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.609635 10 N s 39 5.038203 2 N s
267 4.844156 10 N s 35 4.650831 2 N s
279 -2.350529 10 N dxx 282 -2.347140 10 N dyy
284 -2.350424 10 N dzz 47 -2.228992 2 N dxx
52 -2.228625 2 N dzz 50 -2.210553 2 N dyy
Vector 385 Occ=0.000000D+00 E= 1.789614D+01
MO Center= 1.4D+00, -1.5D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.346253 10 N s 296 5.134516 11 O s
300 4.868099 11 O s 304 -4.414377 11 O s
335 4.209217 13 O s 339 3.935818 13 O s
364 -3.547068 14 O s 159 -3.384900 6 C s
368 -3.198560 14 O s 343 -2.961286 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794188D+01
MO Center= -1.7D+00, 5.6D-01, -1.9D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.243215 2 N s 64 5.070862 3 O s
68 5.001821 3 O s 6 4.920111 1 O s
10 4.674387 1 O s 159 4.535277 6 C s
14 -4.419858 1 O s 72 -4.405763 3 O s
130 -3.992547 5 C s 133 -3.542189 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.796297D+01
MO Center= 1.2D+00, -1.5D-01, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.908071 14 O s 368 5.730420 14 O s
275 4.619371 10 N s 339 3.616222 13 O s
335 3.572746 13 O s 343 -3.427615 13 O s
43 2.898119 2 N s 376 -2.619836 14 O dxx
381 -2.618561 14 O dzz 379 -2.602034 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812643D+01
MO Center= -2.1D+00, 4.8D-01, -2.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.308721 1 O s 72 -7.089985 3 O s
10 -5.899413 1 O s 68 5.880466 3 O s
45 -5.728747 2 N py 6 -5.119676 1 O s
64 5.078383 3 O s 18 2.309339 1 O dxx
21 2.310665 1 O dyy 23 2.310258 1 O dzz
Vector 389 Occ=0.000000D+00 E= 1.815374D+01
MO Center= 1.1D+00, -2.0D+00, 1.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.070771 11 O s 343 -7.230100 13 O s
300 -6.440717 11 O s 339 5.843586 13 O s
296 -5.082030 11 O s 335 4.713693 13 O s
276 -3.997902 10 N px 278 -3.996731 10 N pz
277 -2.757764 10 N py 130 2.519500 5 C s
Vector 390 Occ=0.000000D+00 E= 3.500726D+01
MO Center= 2.6D-01, 1.2D+00, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.886625 6 C s 151 4.403938 6 C s
147 -3.080390 6 C s 242 3.038483 9 C s
213 2.943378 8 C s 122 2.842785 5 C s
97 2.800600 4 C s 238 2.722853 9 C s
43 -2.613519 2 N s 130 2.584415 5 C s
Vector 391 Occ=0.000000D+00 E= 3.591990D+01
MO Center= -1.4D-02, 1.1D+00, -1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.078999 5 C s 155 -5.248428 6 C s
122 4.311208 5 C s 213 4.309056 8 C s
159 4.089508 6 C s 242 -3.273144 9 C s
118 -3.203215 5 C s 130 -3.196636 5 C s
188 2.998014 7 C s 101 -2.710186 4 C s
Vector 392 Occ=0.000000D+00 E= 3.605410D+01
MO Center= 3.7D-01, 9.4D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.918942 4 C s 184 5.067321 7 C s
126 -4.941308 5 C s 180 3.830754 7 C s
176 -2.966795 7 C s 213 2.884271 8 C s
122 -2.858347 5 C s 118 2.441014 5 C s
209 2.368127 8 C s 275 -2.062473 10 N s
Vector 393 Occ=0.000000D+00 E= 3.626144D+01
MO Center= 4.0D-01, 3.3D-01, 3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.530414 8 C s 184 6.492788 7 C s
238 -4.450761 9 C s 97 -3.922904 4 C s
151 3.243546 6 C s 180 3.212045 7 C s
176 -2.800101 7 C s 234 2.334542 9 C s
201 -2.300716 7 C dyy 203 -2.118727 7 C dzz
Vector 394 Occ=0.000000D+00 E= 3.635414D+01
MO Center= -2.6D-01, 2.0D-01, -2.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.293716 4 C s 213 -6.185924 8 C s
93 4.348730 4 C s 43 -3.755920 2 N s
89 -3.599642 4 C s 209 -3.563352 8 C s
205 2.906441 8 C s 111 -2.698109 4 C dxx
116 -2.709043 4 C dzz 114 -2.655164 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.666611D+01
MO Center= 1.4D-01, 4.1D-01, 1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.612726 7 C s 242 5.251070 9 C s
213 -5.200360 8 C s 238 4.833752 9 C s
155 -4.405528 6 C s 126 3.641799 5 C s
97 -3.556433 4 C s 151 -3.467904 6 C s
234 -2.961151 9 C s 180 2.456908 7 C s
Vector 396 Occ=0.000000D+00 E= 5.102939D+01
MO Center= -8.9D-01, -1.7D-01, -9.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.859861 2 N s 271 -4.660006 10 N s
35 4.453953 2 N s 31 -3.683211 2 N s
267 -3.125957 10 N s 263 2.579019 10 N s
53 -2.288572 2 N dxx 58 -2.286911 2 N dzz
56 -2.180335 2 N dyy 30 2.169268 2 N s
Vector 397 Occ=0.000000D+00 E= 5.125023D+01
MO Center= 5.7D-02, -9.9D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.050052 10 N s 39 4.885406 2 N s
267 4.421423 10 N s 263 -3.700606 10 N s
35 3.112375 2 N s 31 -2.589113 2 N s
285 -2.337548 10 N dxx 290 -2.339610 10 N dzz
288 -2.320883 10 N dyy 262 2.173121 10 N s
Vector 398 Occ=0.000000D+00 E= 6.762756D+01
MO Center= 1.3D+00, -1.7D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.424477 10 N s 300 4.979319 11 O s
304 -4.802202 11 O s 339 4.254569 13 O s
159 -4.150695 6 C s 296 3.541666 11 O s
343 -3.529169 13 O s 335 3.086531 13 O s
292 -2.976444 11 O s 368 -2.733782 14 O s
Vector 399 Occ=0.000000D+00 E= 6.776847D+01
MO Center= -1.9D+00, 5.9D-01, -2.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.466723 2 N s 68 5.199407 3 O s
72 -4.998546 3 O s 159 4.944520 6 C s
10 4.863971 1 O s 14 -4.880896 1 O s
130 -4.619018 5 C s 133 -3.988288 5 C pz
101 -3.873131 4 C s 131 -3.877552 5 C px
Vector 400 Occ=0.000000D+00 E= 6.790302D+01
MO Center= 1.4D+00, -8.7D-02, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.206240 14 O s 275 4.729693 10 N s
364 4.300869 14 O s 343 -4.081270 13 O s
339 3.762252 13 O s 360 -3.652532 14 O s
335 2.480302 13 O s 43 2.283111 2 N s
359 2.265377 14 O s 382 -2.219581 14 O dxx
Vector 401 Occ=0.000000D+00 E= 6.842746D+01
MO Center= -2.1D+00, 5.4D-01, -2.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.410222 1 O s 72 -8.107896 3 O s
45 -6.690147 2 N py 10 -6.211084 1 O s
68 6.142626 3 O s 6 -3.604798 1 O s
64 3.538538 3 O s 2 3.114665 1 O s
60 -3.064577 3 O s 24 1.982751 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.865745D+01
MO Center= 1.2D+00, -2.0D+00, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.373724 11 O s 343 -8.107661 13 O s
300 -6.970925 11 O s 339 6.004747 13 O s
276 -4.636001 10 N px 278 -4.638637 10 N pz
296 -3.601064 11 O s 292 3.203993 11 O s
277 -3.155569 10 N py 335 3.153965 13 O s
center of mass
--------------
x = -0.01690971 y = -0.06562959 z = -0.01207389
moments of inertia (a.u.)
------------------
3055.957779900874 423.904040103439 -1467.134541890812
423.904040103439 2957.991473907432 588.691007362786
-1467.134541890812 588.691007362786 2781.397968763417
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.141149 0.354013 0.354013 -0.849174
1 0 1 0 -1.301889 1.845744 1.845744 -4.993377
1 0 0 1 -0.023294 0.216134 0.216134 -0.455562
2 2 0 0 -69.318783 -375.286267 -375.286267 681.253750
2 1 1 0 -1.394188 106.135279 106.135279 -213.664746
2 1 0 1 -14.394379 -379.589408 -379.589408 744.784437
2 0 2 0 -79.941634 -408.942003 -408.942003 737.942372
2 0 1 1 0.840712 149.362674 149.362674 -297.884636
2 0 0 2 -71.030444 -445.716079 -445.716079 820.401715
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.077310 3.214297 -4.643573 -0.000753 -0.000945 -0.000703
2 N -3.394518 1.184817 -3.723710 0.002408 0.000641 0.002529
3 O -4.258543 -0.867188 -4.446223 -0.002391 -0.001010 -0.002457
4 C -1.503493 1.234467 -1.717853 0.000230 -0.001278 0.000312
5 C -0.473249 3.565981 -0.842809 0.003941 0.003163 0.003903
6 C 1.321318 3.742465 1.048337 -0.001114 -0.001011 -0.001034
7 C 2.063750 1.396867 2.059721 -0.005174 0.000608 -0.005555
8 C 1.055705 -0.958437 1.216142 0.001577 0.000808 0.001662
9 C -0.756271 -1.030805 -0.704888 -0.001148 0.001700 -0.001383
10 N 1.821842 -3.345734 2.258350 0.003650 0.000339 0.003724
11 O 3.439219 -3.366479 3.982957 -0.003193 0.005056 -0.003899
12 H 4.112777 -0.367183 4.409596 0.000572 0.002161 0.000540
13 O 0.892681 -5.320993 1.456305 0.000009 0.001303 -0.000072
14 O 3.817666 1.386786 3.918945 0.001469 -0.010089 0.002403
15 H -1.204066 5.236851 -1.776162 -0.001030 -0.001083 -0.001014
16 H -1.505411 -2.811245 -1.330656 0.000946 -0.000364 0.001047
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 82.59 |
----------------------------------------
| WALL | 0.04 | 82.75 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -716.12654078 -1.2D-03 0.01072 0.00279 0.02075 0.07584 7346.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23324 -0.00033
2 Stretch 2 3 1.23869 0.00253
3 Stretch 2 4 1.45902 0.00099
4 Stretch 4 5 1.42614 0.00227
5 Stretch 4 9 1.37137 -0.00187
6 Stretch 5 6 1.38277 -0.00194
7 Stretch 5 15 1.08411 -0.00005
8 Stretch 6 7 1.40764 -0.00043
9 Stretch 7 8 1.42733 -0.01072
10 Stretch 7 14 1.35257 0.00280
11 Stretch 8 9 1.39795 -0.00124
12 Stretch 8 10 1.43683 -0.00739
13 Stretch 9 16 1.07447 -0.00035
14 Stretch 10 11 1.25121 -0.00430
15 Stretch 10 13 1.23064 -0.00109
16 Stretch 11 12 1.64228 0.00229
17 Bend 1 2 3 122.23740 -0.00160
18 Bend 1 2 4 118.19144 0.00008
19 Bend 2 4 5 120.92961 0.00108
20 Bend 2 4 9 117.79993 0.00062
21 Bend 3 2 4 119.57115 0.00153
22 Bend 4 5 6 123.77659 -0.00133
23 Bend 4 5 15 114.91597 -0.00031
24 Bend 4 9 8 117.26219 -0.00178
25 Bend 4 9 16 122.65877 0.00165
26 Bend 5 4 9 121.27042 -0.00170
27 Bend 5 6 7 114.03498 -0.00215
28 Bend 6 5 15 121.30743 0.00164
29 Bend 6 7 8 123.14565 0.00330
30 Bend 6 7 14 118.13588 0.00517
31 Bend 7 8 9 120.51005 0.00366
32 Bend 7 8 10 122.83773 -0.00931
33 Bend 8 7 14 118.71846 -0.00848
34 Bend 8 9 16 120.07904 0.00013
35 Bend 8 10 11 118.73094 -0.00546
36 Bend 8 10 13 120.11079 0.00229
37 Bend 9 8 10 116.65217 0.00565
38 Bend 10 11 12 103.90139 0.00037
39 Bend 11 10 13 121.15827 0.00318
40 Torsion 1 2 4 5 0.04075 -0.00000
41 Torsion 1 2 4 9 179.96458 -0.00001
42 Torsion 2 4 5 6 -179.99692 -0.00000
43 Torsion 2 4 5 15 0.03258 -0.00001
44 Torsion 2 4 9 8 -179.97644 0.00001
45 Torsion 2 4 9 16 0.02191 0.00000
46 Torsion 3 2 4 5 -179.95730 -0.00000
47 Torsion 3 2 4 9 -0.03346 -0.00001
48 Torsion 4 5 6 7 -0.00894 -0.00001
49 Torsion 4 9 8 7 -0.04120 -0.00001
50 Torsion 4 9 8 10 -179.95772 0.00001
51 Torsion 5 4 9 8 -0.05287 0.00000
52 Torsion 5 4 9 16 179.94547 -0.00000
53 Torsion 5 6 7 8 -0.08848 -0.00000
54 Torsion 5 6 7 14 179.88930 -0.00003
55 Torsion 6 5 4 9 0.08190 0.00000
56 Torsion 6 7 8 9 0.11814 0.00002
57 Torsion 6 7 8 10 -179.97066 0.00001
58 Torsion 7 6 5 15 179.95974 0.00000
59 Torsion 7 8 9 16 179.96041 -0.00001
60 Torsion 7 8 10 11 0.11906 0.00006
61 Torsion 7 8 10 13 -179.88914 0.00003
62 Torsion 8 10 11 12 -0.08518 0.00006
63 Torsion 9 4 5 15 -179.88859 -0.00001
64 Torsion 9 8 7 14 -179.85952 0.00004
65 Torsion 9 8 10 11 -179.96654 0.00005
66 Torsion 9 8 10 13 0.02526 0.00003
67 Torsion 10 8 7 14 0.05169 0.00003
68 Torsion 10 8 9 16 0.04389 0.00001
69 Torsion 12 11 10 13 179.92311 0.00009
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.18152E-07
Largest S eigenvalue : 8.72350E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.18D-07 1.22D-06 1.90D-06 5.42D-06 8.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 7351.6
Time prior to 1st pass: 7351.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1266602874 -1.48D+03 2.50D-04 2.30D-03 7384.6
d= 0,ls=0.0,diis 2 -716.1269345398 -2.74D-04 4.94D-05 1.98D-04 7418.0
d= 0,ls=0.0,diis 3 -716.1268860300 4.85D-05 4.10D-05 7.11D-04 7450.8
d= 0,ls=0.0,diis 4 -716.1269492437 -6.32D-05 1.17D-05 4.28D-05 7482.8
d= 0,ls=0.0,diis 5 -716.1269531187 -3.88D-06 3.46D-06 3.91D-06 7516.1
d= 0,ls=0.0,diis 6 -716.1269534861 -3.67D-07 1.22D-06 3.29D-07 7548.1
Total DFT energy = -716.126953486087
One electron energy = -2505.969991835825
Coulomb energy = 1117.177889785520
Exchange-Corr. energy = -90.543625374932
Nuclear repulsion energy = 763.208773939149
Numeric. integr. density = 93.999982082305
Total iterative time = 196.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905834D+01
MO Center= 1.8D+00, -1.8D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552701 11 O s 292 0.463224 11 O s
304 -0.058450 11 O s 300 0.047110 11 O s
275 0.036502 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905559D+01
MO Center= 4.7D-01, -2.8D+00, 7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552695 13 O s 331 0.463244 13 O s
343 -0.054925 13 O s 339 0.045479 13 O s
275 0.036939 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904320D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552692 1 O s 2 0.463249 1 O s
14 -0.056502 1 O s 10 0.044403 1 O s
43 0.041181 2 N s 45 0.028961 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904161D+01
MO Center= -2.2D+00, -4.7D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552692 3 O s 60 0.463248 3 O s
72 -0.055485 3 O s 68 0.044935 3 O s
43 0.041109 2 N s 45 -0.028003 2 N py
159 0.025810 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903300D+01
MO Center= 2.0D+00, 7.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552704 14 O s 360 0.463218 14 O s
368 0.040766 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444788D+01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559277 10 N s 263 0.457670 10 N s
271 0.049855 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443477D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559272 2 N s 31 0.457691 2 N s
39 0.050912 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013231D+01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565242 7 C s 176 0.452777 7 C s
184 0.055637 7 C s 180 0.034302 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011831D+01
MO Center= 5.6D-01, -5.1D-01, 6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565165 8 C s 205 0.452512 8 C s
213 0.071077 8 C s 209 0.031793 8 C s
275 -0.026319 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010656D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565170 4 C s 89 0.452530 4 C s
97 0.074752 4 C s 43 -0.035620 2 N s
93 0.031017 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008311D+01
MO Center= -4.0D-01, -5.4D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565092 9 C s 234 0.452527 9 C s
238 0.045099 9 C s 155 0.026933 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005574D+01
MO Center= -2.5D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565174 5 C s 118 0.452838 5 C s
126 0.049065 5 C s 122 0.037611 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993243D+00
MO Center= 7.0D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565150 6 C s 147 0.453169 6 C s
151 0.040842 6 C s 155 0.036870 6 C s
242 0.027504 9 C s
Vector 14 Occ=2.000000D+00 E=-1.119958D+00
MO Center= 1.0D+00, -2.0D+00, 1.3D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386257 10 N s 335 0.274641 13 O s
296 0.258757 11 O s 271 0.165155 10 N s
339 0.165131 13 O s 300 0.149959 11 O s
263 -0.138332 10 N s 275 0.097028 10 N s
331 -0.094477 13 O s 262 -0.091561 10 N s
Vector 15 Occ=2.000000D+00 E=-1.107368D+00
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391222 2 N s 6 0.269215 1 O s
64 0.264396 3 O s 10 0.156608 1 O s
68 0.155781 3 O s 39 0.153041 2 N s
31 -0.139279 2 N s 43 0.100332 2 N s
2 -0.092271 1 O s 30 -0.092243 2 N s
Vector 16 Occ=2.000000D+00 E=-9.548694D-01
MO Center= 1.5D+00, -7.7D-01, 1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.348557 14 O s 335 -0.256533 13 O s
296 0.244008 11 O s 368 0.236389 14 O s
339 -0.200419 13 O s 300 0.192206 11 O s
360 -0.118256 14 O s 180 0.112920 7 C s
331 0.088195 13 O s 268 0.085932 10 N px
Vector 17 Occ=2.000000D+00 E=-9.338533D-01
MO Center= 1.5D+00, -7.0D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.362916 14 O s 296 -0.275768 11 O s
368 0.242910 14 O s 335 0.231846 13 O s
300 -0.209863 11 O s 339 0.177178 13 O s
360 -0.122659 14 O s 180 0.100098 7 C s
292 0.094333 11 O s 268 -0.093331 10 N px
Vector 18 Occ=2.000000D+00 E=-9.328571D-01
MO Center= -2.0D+00, 6.0D-01, -2.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.357262 3 O s 6 0.354738 1 O s
68 -0.265862 3 O s 10 0.261608 1 O s
37 0.206491 2 N py 33 0.144813 2 N py
60 0.122357 3 O s 2 -0.121268 1 O s
59 0.079252 3 O s 1 -0.078556 1 O s
Vector 19 Occ=2.000000D+00 E=-7.658961D-01
MO Center= -3.6D-02, -3.0D-02, -3.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.256624 8 C s 238 0.241583 9 C s
93 0.237364 4 C s 122 0.137091 5 C s
180 0.119316 7 C s 213 0.100386 8 C s
205 -0.096595 8 C s 242 0.093439 9 C s
234 -0.091493 9 C s 335 -0.089177 13 O s
Vector 20 Occ=2.000000D+00 E=-7.068030D-01
MO Center= -1.6D-01, -2.3D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.254490 4 C s 209 -0.230413 8 C s
267 -0.159095 10 N s 275 0.147956 10 N s
269 -0.134022 10 N py 43 -0.131800 2 N s
296 0.128453 11 O s 335 0.126711 13 O s
35 0.120759 2 N s 122 0.121192 5 C s
Vector 21 Occ=2.000000D+00 E=-6.427306D-01
MO Center= 1.1D-01, 8.0D-01, 3.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.257562 6 C s 180 0.220165 7 C s
122 0.201467 5 C s 35 -0.141059 2 N s
64 0.109573 3 O s 267 -0.105060 10 N s
68 0.097497 3 O s 147 -0.093918 6 C s
155 0.093794 6 C s 6 0.088315 1 O s
Vector 22 Occ=2.000000D+00 E=-5.965397D-01
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.323688 9 C s 267 -0.199137 10 N s
35 -0.154738 2 N s 296 0.143723 11 O s
122 -0.137834 5 C s 300 0.135637 11 O s
242 0.129243 9 C s 6 0.123601 1 O s
234 -0.118244 9 C s 10 0.110117 1 O s
Vector 23 Occ=2.000000D+00 E=-5.549597D-01
MO Center= 1.6D-01, 7.7D-01, 9.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.283638 7 C s 122 0.267240 5 C s
35 -0.180219 2 N s 126 0.129135 5 C s
64 0.126431 3 O s 68 0.123164 3 O s
364 0.112417 14 O s 267 0.107746 10 N s
184 -0.105302 7 C s 211 -0.103596 8 C py
Vector 24 Occ=2.000000D+00 E=-4.987016D-01
MO Center= 9.4D-01, -8.5D-01, 1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.223568 10 N s 300 -0.202825 11 O s
335 -0.194719 13 O s 339 -0.183859 13 O s
209 -0.166951 8 C s 296 -0.167604 11 O s
271 0.126821 10 N s 238 0.112066 9 C s
366 0.109658 14 O py 213 -0.105914 8 C s
Vector 25 Occ=2.000000D+00 E=-4.674886D-01
MO Center= -4.6D-01, 3.5D-01, -5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.213287 6 C s 35 0.194075 2 N s
68 -0.190747 3 O s 64 -0.179938 3 O s
93 -0.166060 4 C s 10 -0.158060 1 O s
6 -0.148473 1 O s 182 0.129809 7 C py
39 0.108899 2 N s 66 0.109279 3 O py
Vector 26 Occ=2.000000D+00 E=-4.500816D-01
MO Center= -1.1D-01, -3.3D-01, -8.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.148690 1 O s 300 0.149392 11 O s
296 0.136659 11 O s 6 0.132573 1 O s
68 0.128869 3 O s 269 0.122394 10 N py
35 -0.114380 2 N s 64 0.114075 3 O s
8 0.113122 1 O py 66 -0.112119 3 O py
Vector 27 Occ=2.000000D+00 E=-4.290213D-01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240265 10 N px 270 -0.225972 10 N pz
264 0.157348 10 N px 272 0.152819 10 N px
266 -0.147994 10 N pz 274 -0.143706 10 N pz
336 0.130886 13 O px 297 0.127171 11 O px
338 -0.122836 13 O pz 299 -0.119512 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.212395D-01
MO Center= 9.7D-02, 8.3D-01, 2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.170974 1 O s 151 0.158014 6 C s
6 0.153213 1 O s 367 0.125912 14 O pz
366 -0.124381 14 O py 95 -0.116221 4 C py
8 0.111301 1 O py 365 0.107419 14 O px
321 0.103117 12 H s 37 -0.101708 2 N py
Vector 29 Occ=2.000000D+00 E=-4.169769D-01
MO Center= 3.3D-01, -1.7D+00, 5.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.261904 13 O s 335 0.211424 13 O s
337 -0.192708 13 O py 269 0.171116 10 N py
130 0.152573 5 C s 159 -0.139804 6 C s
300 -0.140461 11 O s 333 -0.135514 13 O py
341 -0.124590 13 O py 101 0.121922 4 C s
Vector 30 Occ=2.000000D+00 E=-4.157495D-01
MO Center= -1.8D+00, 5.9D-01, -2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.241991 2 N px 38 -0.228064 2 N pz
32 0.158530 2 N px 40 0.154583 2 N px
34 -0.149401 2 N pz 42 -0.145504 2 N pz
7 0.130812 1 O px 65 0.129501 3 O px
9 -0.123003 1 O pz 67 -0.121878 3 O pz
Vector 31 Occ=2.000000D+00 E=-4.003448D-01
MO Center= -5.5D-01, -3.2D-01, -5.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.182731 3 O s 37 0.160768 2 N py
66 -0.153153 3 O py 64 0.146459 3 O s
300 -0.138187 11 O s 93 -0.134637 4 C s
10 -0.127628 1 O s 296 -0.114852 11 O s
270 0.108752 10 N pz 62 -0.107667 3 O py
Vector 32 Occ=2.000000D+00 E=-3.897115D-01
MO Center= -7.7D-01, 6.8D-01, -8.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.158745 2 N py 93 0.143560 4 C s
10 -0.142642 1 O s 68 0.140787 3 O s
8 -0.132719 1 O py 389 -0.128457 15 H s
124 -0.118383 5 C py 64 0.112567 3 O s
122 -0.111487 5 C s 6 -0.107879 1 O s
Vector 33 Occ=2.000000D+00 E=-3.622865D-01
MO Center= 1.9D-01, 4.1D-02, 2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.130068 14 O s 241 0.129380 9 C pz
239 0.126147 9 C px 182 0.118293 7 C py
364 0.117412 14 O s 366 0.116853 14 O py
399 -0.111444 16 H s 130 -0.102248 5 C s
212 -0.100746 8 C pz 210 -0.099684 8 C px
Vector 34 Occ=2.000000D+00 E=-3.030050D-01
MO Center= -1.6D-01, 5.2D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.194517 4 C py 240 -0.189582 9 C py
124 -0.149359 5 C py 91 0.134688 4 C py
236 -0.134016 9 C py 399 0.128948 16 H s
180 0.117088 7 C s 398 0.113884 16 H s
99 0.113256 4 C py 244 -0.112208 9 C py
Vector 35 Occ=2.000000D+00 E=-2.916637D-01
MO Center= 1.2D+00, 4.9D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.198176 14 O px 367 -0.187233 14 O pz
369 0.172568 14 O px 371 -0.162973 14 O pz
181 0.152773 7 C px 183 -0.143860 7 C pz
361 0.135020 14 O px 363 -0.127563 14 O pz
177 0.099010 7 C px 179 -0.093218 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.690273D-01
MO Center= 1.0D+00, 8.0D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.193907 14 O py 368 0.168426 14 O s
365 0.155902 14 O px 370 0.146748 14 O py
367 0.145881 14 O pz 130 -0.139590 5 C s
362 0.135419 14 O py 369 0.129281 14 O px
371 0.122265 14 O pz 188 0.116815 7 C s
Vector 37 Occ=2.000000D+00 E=-2.550166D-01
MO Center= 5.2D-01, 6.8D-01, 4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.183647 11 O py 302 0.174718 11 O py
389 0.147681 15 H s 124 0.140578 5 C py
182 0.136124 7 C py 294 0.127753 11 O py
125 -0.112597 5 C pz 388 0.111110 15 H s
154 0.110357 6 C pz 366 -0.101798 14 O py
Vector 38 Occ=2.000000D+00 E=-2.354194D-01
MO Center= 3.9D-01, 8.9D-02, 4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.154839 14 O px 367 -0.146163 14 O pz
369 0.138248 14 O px 239 -0.133432 9 C px
94 -0.131860 4 C px 371 -0.130500 14 O pz
241 0.125182 9 C pz 96 0.123907 4 C pz
297 0.105441 11 O px 361 0.105770 14 O px
Vector 39 Occ=2.000000D+00 E=-2.144134D-01
MO Center= 1.1D+00, -1.9D+00, 1.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.219054 11 O px 336 -0.213066 13 O px
338 0.208827 13 O pz 299 -0.202576 11 O pz
301 0.202530 11 O px 340 -0.192296 13 O px
342 0.188998 13 O pz 303 -0.187648 11 O pz
293 0.150652 11 O px 332 -0.146152 13 O px
Vector 40 Occ=2.000000D+00 E=-2.140197D-01
MO Center= 5.0D-01, -1.4D+00, 6.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.203912 13 O py 341 0.177734 13 O py
298 0.171991 11 O py 302 0.161700 11 O py
338 -0.156073 13 O pz 342 -0.148958 13 O pz
333 0.142958 13 O py 336 -0.140729 13 O px
340 -0.135200 13 O px 275 -0.129855 10 N s
Vector 41 Occ=2.000000D+00 E=-2.020138D-01
MO Center= -1.5D+00, -1.1D-01, -1.6D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194568 2 N s 67 -0.192055 3 O pz
65 -0.176339 3 O px 71 -0.176295 3 O pz
9 -0.172015 1 O pz 7 -0.164716 1 O px
69 -0.160765 3 O px 13 -0.153083 1 O pz
11 -0.148157 1 O px 63 -0.135385 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.016118D-01
MO Center= -2.2D+00, 5.9D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232645 3 O px 7 0.225781 1 O px
67 0.218633 3 O pz 9 -0.212320 1 O pz
69 -0.211815 3 O px 11 0.204697 1 O px
71 0.199033 3 O pz 13 -0.192468 1 O pz
61 -0.159850 3 O px 3 0.155021 1 O px
Vector 43 Occ=2.000000D+00 E=-1.913919D-01
MO Center= 9.8D-01, -1.3D+00, 1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.311510 11 O py 302 0.300625 11 O py
294 0.216043 11 O py 338 0.176398 13 O pz
336 0.161142 13 O px 366 0.159504 14 O py
342 0.158322 13 O pz 340 0.143002 13 O px
248 0.125970 9 C py 370 0.125353 14 O py
Vector 44 Occ=2.000000D+00 E=-1.783486D-01
MO Center= -2.0D+00, 6.2D-01, -2.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.337122 6 C s 130 0.306591 5 C s
101 0.263941 4 C s 188 -0.259859 7 C s
133 0.251372 5 C pz 131 0.248114 5 C px
8 -0.212534 1 O py 66 -0.204423 3 O py
162 0.186286 6 C pz 12 -0.184288 1 O py
Vector 45 Occ=2.000000D+00 E=-1.475722D-01
MO Center= 1.2D-01, 3.1D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177068 8 C px 212 -0.166488 8 C pz
214 0.156907 8 C px 123 -0.148317 5 C px
216 -0.147614 8 C pz 125 0.139593 5 C pz
127 -0.118134 5 C px 206 0.115682 8 C px
129 0.111247 5 C pz 94 -0.110668 4 C px
Vector 46 Occ=2.000000D+00 E=-1.113804D-01
MO Center= 3.9D-01, 8.7D-01, 3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.141987 6 C px 365 -0.140833 14 O px
369 -0.136509 14 O px 154 -0.133498 6 C pz
367 0.132948 14 O pz 371 0.128781 14 O pz
239 -0.116346 9 C px 181 0.114806 7 C px
156 0.112339 6 C px 185 0.110649 7 C px
Vector 47 Occ=2.000000D+00 E=-4.757224D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.352805 6 C s 153 0.267064 6 C py
151 0.233126 6 C s 157 0.231392 6 C py
149 0.188639 6 C py 159 0.117963 6 C s
152 0.113431 6 C px 122 -0.104979 5 C s
372 -0.098233 14 O s 154 0.095291 6 C pz
Vector 48 Occ=0.000000D+00 E= 9.614365D-03
MO Center= 3.0D-01, -1.2D+00, 4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.244628 10 N px 274 -0.229894 10 N pz
268 0.213542 10 N px 270 -0.200755 10 N pz
340 -0.162438 13 O px 301 -0.161000 11 O px
342 0.152711 13 O pz 303 0.151375 11 O pz
336 -0.145511 13 O px 297 -0.144045 11 O px
Vector 49 Occ=0.000000D+00 E= 2.879427D-02
MO Center= -8.9D-01, 5.0D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238892 2 N px 42 -0.224633 2 N pz
36 0.205680 2 N px 38 -0.193472 2 N pz
69 -0.157209 3 O px 11 -0.153362 1 O px
185 0.149397 7 C px 71 0.147875 3 O pz
13 0.144210 1 O pz 65 -0.140470 3 O px
Vector 50 Occ=0.000000D+00 E= 1.052033D-01
MO Center= -5.7D-02, -1.1D+00, 4.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.469815 16 H s 248 3.410282 9 C py
275 -3.021253 10 N s 219 -2.672232 8 C py
43 -2.452594 2 N s 130 -1.797162 5 C s
247 1.745344 9 C px 391 1.718945 15 H s
104 -1.571181 4 C pz 102 -1.541684 4 C px
Vector 51 Occ=0.000000D+00 E= 1.174940D-01
MO Center= 5.7D-01, 1.7D+00, 4.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.691218 15 H s 132 -3.742866 5 C py
133 3.604747 5 C pz 131 3.059948 5 C px
323 -2.640623 12 H s 159 -2.576526 6 C s
191 2.258840 7 C pz 43 -2.026507 2 N s
189 1.995205 7 C px 104 -1.845437 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.240761D-01
MO Center= 1.2D-01, -1.0D-02, 1.3D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.661862 16 H s 159 5.014745 6 C s
391 -4.740786 15 H s 248 4.510679 9 C py
133 -4.401248 5 C pz 130 -4.037621 5 C s
131 -3.975294 5 C px 188 3.783357 7 C s
101 -3.524773 4 C s 190 3.117729 7 C py
Vector 53 Occ=0.000000D+00 E= 1.270299D-01
MO Center= 3.5D-01, 3.1D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.584844 8 C px 220 -0.551450 8 C pz
247 -0.449723 9 C px 249 0.429356 9 C pz
131 0.353163 5 C px 133 -0.333030 5 C pz
160 -0.327786 6 C px 162 0.305279 6 C pz
214 0.288365 8 C px 216 -0.271061 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.383858D-01
MO Center= -2.0D-01, 6.7D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.859880 4 C px 104 -0.788775 4 C pz
247 -0.544988 9 C px 249 0.498429 9 C pz
131 -0.426199 5 C px 133 0.387358 5 C pz
44 -0.314809 2 N px 98 0.304240 4 C px
46 0.292780 2 N pz 100 -0.283763 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.536765D-01
MO Center= -4.6D-02, -3.3D-01, -1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.344190 10 N s 43 6.923387 2 N s
130 -4.334626 5 C s 101 -3.724597 4 C s
219 3.689838 8 C py 401 3.483671 16 H s
246 -2.977928 9 C s 104 2.728650 4 C pz
102 2.594087 4 C px 217 -2.497684 8 C s
Vector 56 Occ=0.000000D+00 E= 1.565751D-01
MO Center= -3.5D-01, -2.5D-01, -3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.142634 4 C pz 43 4.928837 2 N s
159 4.691288 6 C s 102 4.542319 4 C px
219 -4.509032 8 C py 130 -4.206977 5 C s
275 -3.992423 10 N s 220 3.962727 8 C pz
101 -3.480652 4 C s 218 3.314741 8 C px
Vector 57 Occ=0.000000D+00 E= 1.693503D-01
MO Center= -8.8D-02, 2.8D-02, -9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.432193 9 C px 249 -0.392162 9 C pz
189 0.336606 7 C px 191 -0.309148 7 C pz
131 0.212358 5 C px 243 -0.197576 9 C px
245 0.188021 9 C pz 133 -0.155687 5 C pz
127 -0.126844 5 C px 104 -0.119084 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.742298D-01
MO Center= 1.2D+00, 8.3D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.303680 6 C s 130 -4.714154 5 C s
191 -3.515421 7 C pz 101 -3.403349 4 C s
103 -3.218055 4 C py 189 -3.070703 7 C px
14 -2.873994 1 O s 133 -2.842526 5 C pz
188 2.799033 7 C s 219 -2.801863 8 C py
Vector 59 Occ=0.000000D+00 E= 1.980495D-01
MO Center= 1.5D-01, 5.8D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.041114 8 C px 220 -0.926762 8 C pz
102 -0.714743 4 C px 104 0.645451 4 C pz
191 -0.525595 7 C pz 189 0.502160 7 C px
131 -0.463044 5 C px 276 -0.428659 10 N px
278 0.388442 10 N pz 44 0.381311 2 N px
Vector 60 Occ=0.000000D+00 E= 2.005341D-01
MO Center= 1.6D-01, 8.1D-01, 9.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.698596 5 C s 159 -9.443335 6 C s
101 8.559796 4 C s 275 6.431958 10 N s
190 -5.859799 7 C py 162 5.804358 6 C pz
160 5.423717 6 C px 188 -5.202157 7 C s
103 5.161928 4 C py 133 4.691982 5 C pz
Vector 61 Occ=0.000000D+00 E= 2.013224D-01
MO Center= 2.4D-01, 7.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.011196 9 C px 249 -0.939613 9 C pz
160 -0.524403 6 C px 189 -0.467344 7 C px
191 0.446455 7 C pz 162 0.413851 6 C pz
102 -0.341382 4 C px 104 0.338151 4 C pz
218 0.198085 8 C px 131 -0.183061 5 C px
Vector 62 Occ=0.000000D+00 E= 2.050006D-01
MO Center= -1.2D-01, 1.1D+00, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.379949 2 N s 130 -11.234969 5 C s
159 10.820711 6 C s 101 -8.613953 4 C s
188 7.689091 7 C s 162 -6.370570 6 C pz
131 -6.282745 5 C px 133 -6.257497 5 C pz
160 -5.840496 6 C px 103 -5.632436 4 C py
Vector 63 Occ=0.000000D+00 E= 2.124828D-01
MO Center= -2.5D-01, -8.6D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.785499 2 N s 275 -6.210108 10 N s
104 6.134824 4 C pz 159 5.836000 6 C s
102 5.354750 4 C px 220 5.199593 8 C pz
218 4.672293 8 C px 103 -4.595181 4 C py
249 -4.341783 9 C pz 133 -4.228198 5 C pz
Vector 64 Occ=0.000000D+00 E= 2.226587D-01
MO Center= -9.9D-01, -1.0D+00, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.485223 9 C py 401 7.329352 16 H s
275 -5.588942 10 N s 219 -5.088293 8 C py
14 3.242208 1 O s 43 -3.246760 2 N s
130 -3.165861 5 C s 246 -2.917776 9 C s
247 2.604421 9 C px 103 -2.549400 4 C py
Vector 65 Occ=0.000000D+00 E= 2.331551D-01
MO Center= -3.3D-01, 1.8D+00, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.417993 6 C s 133 -12.043327 5 C pz
131 -11.079462 5 C px 130 -10.587945 5 C s
188 10.617236 7 C s 101 -10.045267 4 C s
190 8.068685 7 C py 391 -8.080486 15 H s
162 -6.787075 6 C pz 160 -6.251664 6 C px
Vector 66 Occ=0.000000D+00 E= 2.414669D-01
MO Center= 5.2D-02, 8.2D-01, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.466047 4 C px 189 2.403557 7 C px
218 -2.389494 8 C px 104 -2.321455 4 C pz
191 -2.263449 7 C pz 220 2.248438 8 C pz
131 -1.798241 5 C px 133 1.697007 5 C pz
44 -0.574686 2 N px 46 0.540297 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.424728D-01
MO Center= 2.7D-01, 9.4D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.569002 10 N s 391 7.644691 15 H s
132 -7.579908 5 C py 133 6.327761 5 C pz
248 -5.965150 9 C py 219 5.542394 8 C py
131 5.273798 5 C px 103 4.819043 4 C py
159 -4.817265 6 C s 304 -4.600689 11 O s
Vector 68 Occ=0.000000D+00 E= 2.473949D-01
MO Center= 1.5D-01, 6.7D-01, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.782945 9 C px 249 -2.636890 9 C pz
218 -2.323207 8 C px 220 2.159584 8 C pz
102 -1.901869 4 C px 104 1.813821 4 C pz
160 1.210206 6 C px 162 -1.085914 6 C pz
276 0.379270 10 N px 189 0.348630 7 C px
Vector 69 Occ=0.000000D+00 E= 2.499685D-01
MO Center= 2.3D-01, 3.9D-01, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.414596 10 N s 159 -10.484078 6 C s
130 8.826807 5 C s 101 6.660943 4 C s
219 6.415133 8 C py 132 4.969132 5 C py
304 -4.772977 11 O s 220 -4.729889 8 C pz
188 -4.462901 7 C s 162 4.334979 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.552244D-01
MO Center= 6.8D-01, -4.6D-01, 7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.597754 11 O s 343 -6.490813 13 O s
276 -5.147358 10 N px 278 -5.166545 10 N pz
401 -4.339548 16 H s 188 3.340351 7 C s
277 -3.343496 10 N py 72 -3.235736 3 O s
162 -2.824331 6 C pz 242 -2.592800 9 C s
Vector 71 Occ=0.000000D+00 E= 2.628950D-01
MO Center= 2.0D-01, 8.6D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.705548 10 N s 43 11.562926 2 N s
219 9.483112 8 C py 130 -8.482206 5 C s
101 -6.381124 4 C s 188 6.207132 7 C s
133 -6.129505 5 C pz 161 6.107988 6 C py
131 -5.939889 5 C px 14 -5.743491 1 O s
Vector 72 Occ=0.000000D+00 E= 2.650702D-01
MO Center= 4.3D-01, 1.0D+00, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.986206 8 C px 189 -5.632800 7 C px
220 -5.588101 8 C pz 102 5.432466 4 C px
191 5.405777 7 C pz 104 -5.357815 4 C pz
247 -4.986358 9 C px 249 4.795423 9 C pz
131 -4.722169 5 C px 160 4.609595 6 C px
Vector 73 Occ=0.000000D+00 E= 2.668865D-01
MO Center= 1.6D-01, 2.5D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.676452 2 N s 104 7.464702 4 C pz
102 7.223059 4 C px 72 -5.938453 3 O s
248 -4.777569 9 C py 401 -4.370518 16 H s
275 4.195359 10 N s 101 -3.425765 4 C s
191 -3.331404 7 C pz 189 -3.171351 7 C px
Vector 74 Occ=0.000000D+00 E= 2.786666D-01
MO Center= -1.4D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.178201 8 C px 102 2.166547 4 C px
220 -1.719352 8 C pz 104 -1.678146 4 C pz
247 -1.526954 9 C px 249 1.156159 9 C pz
276 -1.059735 10 N px 44 -1.031351 2 N px
131 -1.003454 5 C px 46 0.913718 2 N pz
Vector 75 Occ=0.000000D+00 E= 2.801936D-01
MO Center= 8.7D-02, -2.6D-01, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.282977 8 C pz 249 -7.945711 9 C pz
218 7.540246 8 C px 247 -7.333037 9 C px
304 6.985467 11 O s 275 -6.181633 10 N s
104 5.949895 4 C pz 276 -5.655184 10 N px
278 -5.652117 10 N pz 159 5.298013 6 C s
Vector 76 Occ=0.000000D+00 E= 2.834136D-01
MO Center= -2.5D-01, 4.1D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.450825 5 C s 103 12.593240 4 C py
45 -9.825787 2 N py 275 -8.955524 10 N s
14 8.820662 1 O s 101 8.515234 4 C s
188 -8.119329 7 C s 159 -7.992799 6 C s
248 -8.005151 9 C py 43 -7.847219 2 N s
Vector 77 Occ=0.000000D+00 E= 2.901404D-01
MO Center= 9.6D-02, -3.2D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.383771 2 N s 133 -7.422061 5 C pz
131 -7.197338 5 C px 104 6.785944 4 C pz
72 -6.464865 3 O s 102 6.290053 4 C px
101 -6.041841 4 C s 159 5.724473 6 C s
130 -5.164617 5 C s 45 -4.812869 2 N py
Vector 78 Occ=0.000000D+00 E= 2.988923D-01
MO Center= -6.1D-01, 4.0D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.880119 11 O s 343 -5.554296 13 O s
276 -4.761450 10 N px 278 -4.766001 10 N pz
219 3.273572 8 C py 14 3.222773 1 O s
130 -3.179832 5 C s 277 -3.122412 10 N py
43 -3.057266 2 N s 190 -3.014774 7 C py
Vector 79 Occ=0.000000D+00 E= 3.079045D-01
MO Center= 2.7D-01, 2.9D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.960514 6 C s 130 -21.590280 5 C s
101 -17.559726 4 C s 43 16.771480 2 N s
188 16.378630 7 C s 162 -15.229346 6 C pz
131 -14.562190 5 C px 275 -14.538942 10 N s
133 -14.432850 5 C pz 160 -13.790877 6 C px
Vector 80 Occ=0.000000D+00 E= 3.100281D-01
MO Center= 1.4D-01, 1.1D+00, 5.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.619554 5 C px 162 2.417959 6 C pz
102 -1.852444 4 C px 160 -1.814522 6 C px
133 -1.779608 5 C pz 247 1.702868 9 C px
249 -1.694593 9 C pz 104 1.444059 4 C pz
218 -1.428407 8 C px 191 -1.300878 7 C pz
Vector 81 Occ=0.000000D+00 E= 3.178278D-01
MO Center= 7.5D-01, -3.8D-01, 8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.026659 10 N s 130 -13.909960 5 C s
219 12.458159 8 C py 162 -10.390838 6 C pz
188 9.772262 7 C s 160 -9.067836 6 C px
101 -8.887590 4 C s 304 -8.539768 11 O s
161 8.013639 6 C py 220 -7.151090 8 C pz
Vector 82 Occ=0.000000D+00 E= 3.210874D-01
MO Center= -3.5D-01, 1.1D+00, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.799927 6 C s 130 -26.376997 5 C s
188 25.418492 7 C s 101 -20.504026 4 C s
133 -17.482828 5 C pz 131 -17.348663 5 C px
162 -16.513717 6 C pz 43 -14.834043 2 N s
160 -14.839869 6 C px 190 13.528855 7 C py
Vector 83 Occ=0.000000D+00 E= 3.269462D-01
MO Center= -2.4D-02, -3.4D-01, 4.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.898029 11 O px 189 -0.871592 7 C px
102 0.857026 4 C px 307 -0.850535 11 O pz
191 0.838713 7 C pz 104 -0.746848 4 C pz
15 -0.653230 1 O px 17 0.606956 1 O pz
160 0.555648 6 C px 344 -0.464369 13 O px
Vector 84 Occ=0.000000D+00 E= 3.377579D-01
MO Center= -3.8D-01, -8.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.578467 4 C px 218 -3.425648 8 C px
104 -3.373393 4 C pz 220 3.227810 8 C pz
189 1.830770 7 C px 191 -1.734481 7 C pz
133 1.590898 5 C pz 131 -1.551507 5 C px
44 -1.357041 2 N px 46 1.247985 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.405622D-01
MO Center= -2.8D-01, 1.6D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.194048 5 C s 43 12.729759 2 N s
101 -10.524870 4 C s 159 9.529390 6 C s
190 9.551029 7 C py 162 -7.563547 6 C pz
160 -7.047343 6 C px 188 6.982844 7 C s
275 6.229140 10 N s 131 -4.675051 5 C px
Vector 86 Occ=0.000000D+00 E= 3.452615D-01
MO Center= 1.3D-01, 7.2D-01, 8.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 47.512669 5 C s 159 -46.626242 6 C s
188 -39.670376 7 C s 101 36.858457 4 C s
162 31.260872 6 C pz 131 30.877133 5 C px
133 30.500184 5 C pz 160 27.677172 6 C px
132 24.821139 5 C py 161 -19.520807 6 C py
Vector 87 Occ=0.000000D+00 E= 3.596087D-01
MO Center= 7.2D-01, -2.9D-01, 8.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.654824 5 C s 159 -14.371435 6 C s
188 -12.871985 7 C s 101 12.370348 4 C s
162 10.517372 6 C pz 133 9.793918 5 C pz
131 9.651896 5 C px 160 9.459947 6 C px
190 -9.140179 7 C py 275 -7.593747 10 N s
Vector 88 Occ=0.000000D+00 E= 3.708866D-01
MO Center= -5.2D-01, -3.6D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.779405 7 C px 191 -2.465297 7 C pz
160 -2.030463 6 C px 162 1.964210 6 C pz
247 -1.334979 9 C px 131 1.327708 5 C px
220 1.149563 8 C pz 133 -1.097611 5 C pz
73 1.088258 3 O px 75 -1.045279 3 O pz
Vector 89 Occ=0.000000D+00 E= 3.725936D-01
MO Center= -6.8D-02, -4.2D-01, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.369420 5 C s 249 -6.778550 9 C pz
247 -6.353652 9 C px 43 -5.856919 2 N s
101 5.440454 4 C s 401 -4.964174 16 H s
304 4.488185 11 O s 278 -3.939336 10 N pz
276 -3.782755 10 N px 190 -3.628380 7 C py
Vector 90 Occ=0.000000D+00 E= 3.773455D-01
MO Center= 9.1D-02, -5.6D-02, 9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.894927 6 C pz 130 7.207791 5 C s
160 7.129738 6 C px 304 6.451994 11 O s
159 -5.846798 6 C s 343 -5.857687 13 O s
132 5.626586 5 C py 189 -5.596786 7 C px
191 -5.523087 7 C pz 277 -5.517970 10 N py
Vector 91 Occ=0.000000D+00 E= 3.807718D-01
MO Center= -3.7D-01, 3.5D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.863819 5 C s 159 -24.966495 6 C s
101 21.375661 4 C s 188 -18.050293 7 C s
131 16.692882 5 C px 133 16.307336 5 C pz
132 15.384413 5 C py 162 15.016512 6 C pz
160 13.271885 6 C px 190 -12.394767 7 C py
Vector 92 Occ=0.000000D+00 E= 3.883015D-01
MO Center= -6.6D-01, 8.8D-03, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.370456 9 C py 130 -6.899160 5 C s
401 5.907806 16 H s 247 5.219937 9 C px
190 4.776579 7 C py 249 4.740202 9 C pz
219 -4.122453 8 C py 400 4.103067 16 H s
162 -4.073690 6 C pz 160 -3.854059 6 C px
Vector 93 Occ=0.000000D+00 E= 3.942639D-01
MO Center= 8.1D-01, -1.2D-01, 8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.556692 6 C s 130 20.541579 5 C s
101 17.205174 4 C s 188 -15.839270 7 C s
133 15.497281 5 C pz 131 15.129751 5 C px
162 11.978357 6 C pz 190 -12.003843 7 C py
160 10.720493 6 C px 103 8.427278 4 C py
Vector 94 Occ=0.000000D+00 E= 3.964762D-01
MO Center= 4.3D-01, -1.6D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.645553 10 N px 278 -2.591898 10 N pz
44 1.870120 2 N px 46 -1.762960 2 N pz
305 -1.537832 11 O px 307 1.442588 11 O pz
15 -1.239660 1 O px 17 1.160508 1 O pz
344 -0.994951 13 O px 346 0.947334 13 O pz
Vector 95 Occ=0.000000D+00 E= 4.017635D-01
MO Center= 1.8D-01, 6.9D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.674658 6 C s 130 -11.779286 5 C s
133 -11.518173 5 C pz 131 -10.772321 5 C px
101 -10.718588 4 C s 190 9.478299 7 C py
188 8.565050 7 C s 162 -7.090871 6 C pz
249 6.771522 9 C pz 45 -6.629031 2 N py
Vector 96 Occ=0.000000D+00 E= 4.070597D-01
MO Center= 1.1D-02, -9.5D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.891919 8 C px 220 -6.431009 8 C pz
276 -5.304114 10 N px 278 4.957658 10 N pz
189 -3.650831 7 C px 191 3.438857 7 C pz
44 3.390383 2 N px 46 -3.173425 2 N pz
102 -2.370516 4 C px 104 2.205031 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.080234D-01
MO Center= -1.6D-01, 6.2D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.472595 5 C s 159 -22.658678 6 C s
188 -17.959081 7 C s 103 17.062902 4 C py
133 16.524344 5 C pz 101 16.409673 4 C s
131 15.466214 5 C px 45 -11.914511 2 N py
162 10.984242 6 C pz 190 -10.229208 7 C py
Vector 98 Occ=0.000000D+00 E= 4.224279D-01
MO Center= 2.9D-01, 4.7D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.001227 5 C s 277 -7.096667 10 N py
159 -6.915971 6 C s 343 -6.600972 13 O s
219 6.424216 8 C py 190 -6.287487 7 C py
103 5.202847 4 C py 45 -5.174630 2 N py
162 5.038385 6 C pz 101 4.919304 4 C s
Vector 99 Occ=0.000000D+00 E= 4.310649D-01
MO Center= 4.6D-02, 3.1D-01, 4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.977275 4 C px 104 -5.644647 4 C pz
189 -5.207468 7 C px 191 4.908190 7 C pz
218 4.903319 8 C px 220 -4.765318 8 C pz
44 -4.447769 2 N px 247 -4.323422 9 C px
46 4.097911 2 N pz 249 4.020720 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.311328D-01
MO Center= 5.4D-01, -1.1D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.363285 5 C s 159 -11.728758 6 C s
101 9.579694 4 C s 190 -8.132969 7 C py
188 -7.559697 7 C s 131 7.451166 5 C px
133 7.163135 5 C pz 162 6.807078 6 C pz
132 6.394058 5 C py 219 6.059952 8 C py
Vector 101 Occ=0.000000D+00 E= 4.402506D-01
MO Center= -1.9D-01, -5.8D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.117421 6 C s 103 -12.741130 4 C py
248 11.743686 9 C py 133 -11.467286 5 C pz
130 -11.135076 5 C s 131 -10.658712 5 C px
188 10.319309 7 C s 220 10.048517 8 C pz
101 -9.512800 4 C s 218 8.863105 8 C px
Vector 102 Occ=0.000000D+00 E= 4.477922D-01
MO Center= -4.8D-02, 6.0D-02, -5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.640046 5 C s 159 -21.022193 6 C s
190 -16.823401 7 C py 101 16.446370 4 C s
131 14.653360 5 C px 133 14.634945 5 C pz
162 14.448129 6 C pz 188 -14.323993 7 C s
160 13.020772 6 C px 103 11.590162 4 C py
Vector 103 Occ=0.000000D+00 E= 4.560699D-01
MO Center= 3.6D-01, -1.3D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.847524 6 C s 130 -23.311305 5 C s
101 -19.993701 4 C s 188 19.218837 7 C s
132 -18.368462 5 C py 162 -16.761250 6 C pz
131 -15.630671 5 C px 133 -14.898486 5 C pz
160 -14.869324 6 C px 161 10.156869 6 C py
Vector 104 Occ=0.000000D+00 E= 4.614574D-01
MO Center= 6.1D-01, 1.0D+00, 5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 6.146197 7 C py 45 5.960017 2 N py
372 -5.503976 14 O s 103 -5.176090 4 C py
132 4.709132 5 C py 161 -4.085698 6 C py
159 4.044696 6 C s 276 4.056473 10 N px
278 3.949800 10 N pz 43 3.877586 2 N s
Vector 105 Occ=0.000000D+00 E= 4.660862D-01
MO Center= -1.5D-01, -9.7D-01, -7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.332417 10 N s 219 7.380217 8 C py
304 -7.104432 11 O s 277 -6.844944 10 N py
159 -6.409840 6 C s 343 -5.663655 13 O s
213 5.562828 8 C s 14 5.489144 1 O s
104 -5.254413 4 C pz 103 5.191510 4 C py
Vector 106 Occ=0.000000D+00 E= 4.778885D-01
MO Center= -8.4D-01, 5.5D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.482904 6 C s 130 34.464263 5 C s
188 -29.054023 7 C s 101 27.063409 4 C s
133 27.146210 5 C pz 131 26.625420 5 C px
162 19.542983 6 C pz 160 17.374258 6 C px
190 -16.272713 7 C py 103 15.754535 4 C py
Vector 107 Occ=0.000000D+00 E= 4.974188D-01
MO Center= -6.2D-01, 3.7D-02, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.000648 2 N s 159 -8.806874 6 C s
72 -8.223142 3 O s 220 -6.719849 8 C pz
218 -5.951563 8 C px 191 5.788746 7 C pz
130 5.469556 5 C s 249 5.358400 9 C pz
278 5.248442 10 N pz 189 5.171668 7 C px
Vector 108 Occ=0.000000D+00 E= 5.043521D-01
MO Center= -1.0D-01, -5.1D-02, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.009891 2 N s 104 10.406760 4 C pz
102 9.306140 4 C px 219 -9.349473 8 C py
14 -9.109550 1 O s 248 8.458303 9 C py
46 -7.228194 2 N pz 44 -6.473408 2 N px
72 -6.360673 3 O s 278 -5.926151 10 N pz
Vector 109 Occ=0.000000D+00 E= 5.075003D-01
MO Center= -1.1D-01, -3.7D-01, -8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.867953 5 C s 159 -23.001023 6 C s
188 -22.563121 7 C s 133 20.356459 5 C pz
101 20.015700 4 C s 131 19.656246 5 C px
162 14.846860 6 C pz 160 13.085530 6 C px
190 -10.634483 7 C py 161 -9.758303 6 C py
Vector 110 Occ=0.000000D+00 E= 5.120032D-01
MO Center= 9.0D-01, 2.6D-01, 9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.477624 10 N s 219 10.916975 8 C py
248 -7.265468 9 C py 372 -6.551795 14 O s
43 -6.168944 2 N s 72 5.527316 3 O s
220 -5.047436 8 C pz 304 -4.335814 11 O s
191 4.052302 7 C pz 132 -3.842161 5 C py
Vector 111 Occ=0.000000D+00 E= 5.263741D-01
MO Center= -3.3D-01, 1.6D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.056129 6 C s 275 -16.703883 10 N s
130 -14.015352 5 C s 101 -11.912129 4 C s
43 11.749602 2 N s 188 11.108101 7 C s
343 10.120567 13 O s 133 -9.580378 5 C pz
131 -9.329199 5 C px 249 6.847131 9 C pz
Vector 112 Occ=0.000000D+00 E= 5.354769D-01
MO Center= 1.4D-01, -7.6D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 21.343805 10 N s 343 -11.212833 13 O s
43 -10.825160 2 N s 372 -10.052786 14 O s
219 9.433158 8 C py 304 -8.647254 11 O s
104 -8.049663 4 C pz 102 -7.207629 4 C px
322 7.106255 12 H s 242 6.448627 9 C s
Vector 113 Occ=0.000000D+00 E= 5.551994D-01
MO Center= 5.9D-01, 4.2D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.477036 6 C s 275 -15.790147 10 N s
130 -14.856156 5 C s 101 -11.069622 4 C s
188 10.520245 7 C s 184 10.205396 7 C s
131 -9.636757 5 C px 103 -9.578951 4 C py
133 -9.522016 5 C pz 162 -8.916590 6 C pz
Vector 114 Occ=0.000000D+00 E= 5.670910D-01
MO Center= -2.5D-01, 6.0D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.379977 2 N s 275 -11.479473 10 N s
188 -9.180019 7 C s 242 8.487610 9 C s
126 -7.594084 5 C s 72 -7.316918 3 O s
130 7.134148 5 C s 343 6.943537 13 O s
104 6.274401 4 C pz 102 6.168722 4 C px
Vector 115 Occ=0.000000D+00 E= 5.831419D-01
MO Center= -4.3D-01, 4.4D-02, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 21.637668 10 N s 43 21.275696 2 N s
130 -18.316353 5 C s 14 -17.351310 1 O s
101 -11.472191 4 C s 304 -11.216932 11 O s
188 10.330473 7 C s 159 9.841483 6 C s
242 -9.641323 9 C s 133 -9.538903 5 C pz
Vector 116 Occ=0.000000D+00 E= 5.878656D-01
MO Center= -2.8D-01, 3.3D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.348894 3 O s 14 -8.520245 1 O s
45 8.039895 2 N py 155 5.747777 6 C s
130 -5.146441 5 C s 159 4.932572 6 C s
343 4.598311 13 O s 188 4.015205 7 C s
43 -3.760305 2 N s 103 -3.427002 4 C py
Vector 117 Occ=0.000000D+00 E= 5.980160D-01
MO Center= -7.0D-01, 2.4D-01, -7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.147617 3 O s 159 -16.906087 6 C s
45 16.058193 2 N py 43 -14.563688 2 N s
188 -14.568949 7 C s 133 13.447584 5 C pz
131 13.320881 5 C px 101 12.652550 4 C s
130 10.814886 5 C s 14 -10.309660 1 O s
Vector 118 Occ=0.000000D+00 E= 6.171733D-01
MO Center= 8.1D-01, -1.3D+00, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.994773 11 O s 343 -26.303654 13 O s
130 22.966460 5 C s 159 -22.665938 6 C s
101 19.448141 4 C s 276 -19.014500 10 N px
278 -19.047388 10 N pz 162 18.150970 6 C pz
190 -17.218969 7 C py 131 16.349591 5 C px
Vector 119 Occ=0.000000D+00 E= 6.258221D-01
MO Center= 1.8D-01, 4.5D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.738384 4 C px 104 -1.648225 4 C pz
218 1.486627 8 C px 220 -1.436314 8 C pz
249 1.281302 9 C pz 247 -1.198666 9 C px
131 -0.988712 5 C px 44 -0.738737 2 N px
46 0.696544 2 N pz 133 0.673239 5 C pz
Vector 120 Occ=0.000000D+00 E= 6.357343D-01
MO Center= -3.4D-01, -6.0D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.358565 9 C px 102 2.182458 4 C px
249 1.979604 9 C pz 104 -1.911874 4 C pz
218 1.903641 8 C px 220 -1.646435 8 C pz
276 -1.251449 10 N px 133 1.166669 5 C pz
44 -1.149380 2 N px 46 1.058738 2 N pz
Vector 121 Occ=0.000000D+00 E= 6.391071D-01
MO Center= -6.3D-01, 9.0D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.688549 1 O s 45 -20.303396 2 N py
72 -15.160562 3 O s 275 12.810219 10 N s
304 -12.569637 11 O s 43 -10.639326 2 N s
249 10.138282 9 C pz 104 -9.138891 4 C pz
219 9.096513 8 C py 132 -9.007438 5 C py
Vector 122 Occ=0.000000D+00 E= 6.594732D-01
MO Center= -4.0D-01, -8.2D-02, -4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.610463 5 C s 159 10.301102 6 C s
97 -9.912496 4 C s 43 9.789931 2 N s
45 -9.296792 2 N py 101 -9.125846 4 C s
275 -8.514433 10 N s 132 -8.449112 5 C py
72 -7.851127 3 O s 188 7.849985 7 C s
Vector 123 Occ=0.000000D+00 E= 6.617182D-01
MO Center= -2.8D-01, 1.4D+00, -4.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.338558 2 N s 155 9.384186 6 C s
104 8.483184 4 C pz 102 7.847676 4 C px
97 -7.265261 4 C s 126 -6.625613 5 C s
72 -4.756502 3 O s 249 -4.742770 9 C pz
247 -4.239770 9 C px 220 4.078185 8 C pz
Vector 124 Occ=0.000000D+00 E= 6.647743D-01
MO Center= -2.4D-01, 1.6D+00, -4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.949520 5 C px 133 -0.925979 5 C pz
127 -0.821789 5 C px 44 0.765050 2 N px
129 0.730341 5 C pz 46 -0.688240 2 N pz
102 -0.661560 4 C px 104 0.625062 4 C pz
98 -0.485967 4 C px 100 0.470173 4 C pz
Vector 125 Occ=0.000000D+00 E= 6.736820D-01
MO Center= 5.0D-01, 1.4D-01, 7.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.148070 10 N s 155 10.643157 6 C s
184 -8.873011 7 C s 304 -8.292048 11 O s
213 -7.020047 8 C s 130 -6.226156 5 C s
219 5.082905 8 C py 278 4.877814 10 N pz
276 4.824123 10 N px 277 4.469065 10 N py
Vector 126 Occ=0.000000D+00 E= 6.738895D-01
MO Center= 6.9D-01, 2.4D-01, 5.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.225347 6 C s 275 3.106529 10 N s
304 -2.546826 11 O s 184 -2.493575 7 C s
130 -2.097993 5 C s 213 -2.001547 8 C s
249 1.813467 9 C pz 276 1.812859 10 N px
220 -1.719776 8 C pz 43 1.397600 2 N s
Vector 127 Occ=0.000000D+00 E= 6.752582D-01
MO Center= 7.7D-01, 6.3D-01, 7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.566237 10 N s 159 -7.737481 6 C s
322 6.831231 12 H s 130 6.194400 5 C s
45 -5.727764 2 N py 343 -5.694309 13 O s
103 5.372022 4 C py 219 4.945461 8 C py
213 -4.728052 8 C s 101 4.093548 4 C s
Vector 128 Occ=0.000000D+00 E= 7.135671D-01
MO Center= 7.6D-01, 5.8D-01, 7.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.937948 7 C s 213 -11.945059 8 C s
159 -9.581674 6 C s 188 -8.357360 7 C s
133 7.950214 5 C pz 130 7.872565 5 C s
131 7.531881 5 C px 101 7.450166 4 C s
43 -5.879466 2 N s 126 -5.639931 5 C s
Vector 129 Occ=0.000000D+00 E= 7.215584D-01
MO Center= 4.9D-01, 6.1D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.801528 5 C px 44 0.769320 2 N px
46 -0.742537 2 N pz 162 0.705275 6 C pz
98 -0.701339 4 C px 100 0.655089 4 C pz
218 0.593001 8 C px 156 0.580201 6 C px
158 -0.579904 6 C pz 220 -0.582759 8 C pz
Vector 130 Occ=0.000000D+00 E= 7.299907D-01
MO Center= 6.1D-01, 9.8D-01, 5.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.046448 6 C s 130 22.399630 5 C s
101 17.315287 4 C s 188 -16.659342 7 C s
162 15.095950 6 C pz 160 13.546306 6 C px
131 12.648815 5 C px 133 12.331007 5 C pz
190 -11.853723 7 C py 132 11.775193 5 C py
Vector 131 Occ=0.000000D+00 E= 7.345232D-01
MO Center= 2.8D-01, 3.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.295782 8 C px 216 -1.123870 8 C pz
276 -0.919392 10 N px 185 -0.853963 7 C px
133 0.848128 5 C pz 187 0.752125 7 C pz
129 -0.747309 5 C pz 160 0.727194 6 C px
127 0.709807 5 C px 278 0.709525 10 N pz
Vector 132 Occ=0.000000D+00 E= 7.490516D-01
MO Center= -2.0D-01, 3.2D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.497269 4 C s 43 14.162764 2 N s
155 -12.211404 6 C s 242 10.932300 9 C s
126 10.805411 5 C s 213 -9.526998 8 C s
184 8.357950 7 C s 275 7.663843 10 N s
14 -5.546726 1 O s 130 -5.412059 5 C s
Vector 133 Occ=0.000000D+00 E= 7.564146D-01
MO Center= -1.3D-01, 1.1D+00, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.207225 4 C px 100 -1.156967 4 C pz
243 -0.852256 9 C px 245 0.799332 9 C pz
185 0.717631 7 C px 44 -0.679047 2 N px
187 -0.682025 7 C pz 46 0.666991 2 N pz
156 -0.617484 6 C px 189 -0.617339 7 C px
Vector 134 Occ=0.000000D+00 E= 7.741554D-01
MO Center= 2.1D-01, 3.0D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.126727 6 C s 130 16.966932 5 C s
101 13.763359 4 C s 133 13.473939 5 C pz
131 12.719123 5 C px 188 -12.220914 7 C s
103 10.971515 4 C py 190 -10.937913 7 C py
248 -9.940019 9 C py 162 9.129703 6 C pz
Vector 135 Occ=0.000000D+00 E= 7.900513D-01
MO Center= 2.3D-02, 5.2D-01, -2.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.617639 5 C s 184 -9.354379 7 C s
97 9.202024 4 C s 43 -8.147359 2 N s
372 6.932230 14 O s 322 -5.343628 12 H s
14 5.012698 1 O s 104 -4.857965 4 C pz
275 4.786414 10 N s 213 -4.454898 8 C s
Vector 136 Occ=0.000000D+00 E= 7.913119D-01
MO Center= 1.0D-01, 8.0D-01, 3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 12.735803 12 H s 132 -11.559561 5 C py
372 -10.026860 14 O s 126 -9.766422 5 C s
130 -8.503452 5 C s 159 8.019625 6 C s
97 7.418338 4 C s 162 -7.159499 6 C pz
184 6.757710 7 C s 160 -6.403808 6 C px
Vector 137 Occ=0.000000D+00 E= 7.991635D-01
MO Center= 1.9D-01, 8.2D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.575439 6 C pz 131 1.523034 5 C px
160 -1.408921 6 C px 156 1.367657 6 C px
185 -1.347262 7 C px 187 1.272239 7 C pz
133 -1.245522 5 C pz 158 -1.240815 6 C pz
189 1.216244 7 C px 127 -1.174351 5 C px
Vector 138 Occ=0.000000D+00 E= 8.050255D-01
MO Center= 1.2D-01, 7.7D-01, 5.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.638172 10 N px 156 0.597618 6 C px
162 0.594977 6 C pz 158 -0.523114 6 C pz
191 -0.507744 7 C pz 278 -0.496049 10 N pz
189 0.478920 7 C px 218 -0.437481 8 C px
102 -0.399640 4 C px 160 -0.397191 6 C px
Vector 139 Occ=0.000000D+00 E= 8.073581D-01
MO Center= -2.9D-02, 4.9D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.377772 7 C s 97 13.031977 4 C s
213 -12.080916 8 C s 155 -9.688158 6 C s
43 -8.815505 2 N s 275 8.370083 10 N s
343 -6.218186 13 O s 249 -6.124023 9 C pz
247 -5.448660 9 C px 271 -4.778511 10 N s
Vector 140 Occ=0.000000D+00 E= 8.490344D-01
MO Center= 1.8D-02, -8.1D-02, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.980707 7 C s 126 -7.049252 5 C s
39 -6.464045 2 N s 271 6.348551 10 N s
155 -6.310554 6 C s 275 -5.729923 10 N s
97 5.140045 4 C s 130 5.146855 5 C s
188 -3.903383 7 C s 248 -3.712388 9 C py
Vector 141 Occ=0.000000D+00 E= 8.562331D-01
MO Center= -5.4D-01, 1.2D-01, -5.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.187859 8 C s 39 8.703712 2 N s
130 8.670368 5 C s 275 -7.476883 10 N s
101 6.300121 4 C s 322 -6.328962 12 H s
372 6.293104 14 O s 162 4.994048 6 C pz
242 -4.738505 9 C s 184 -4.687592 7 C s
Vector 142 Occ=0.000000D+00 E= 8.612290D-01
MO Center= 3.1D-01, -5.1D-01, 3.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.518948 4 C s 271 9.089474 10 N s
43 -6.549024 2 N s 155 5.491484 6 C s
242 -4.848274 9 C s 244 -4.774631 9 C py
130 4.206032 5 C s 343 -4.090712 13 O s
372 -3.971455 14 O s 304 -3.621302 11 O s
Vector 143 Occ=0.000000D+00 E= 8.857526D-01
MO Center= 1.9D-01, 1.5D+00, 6.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.836602 5 C s 155 -8.595379 6 C s
213 8.140898 8 C s 97 8.023143 4 C s
322 -6.530722 12 H s 43 -4.401473 2 N s
158 4.241710 6 C pz 184 -3.995693 7 C s
156 3.907898 6 C px 242 -3.732194 9 C s
Vector 144 Occ=0.000000D+00 E= 8.898118D-01
MO Center= 6.7D-01, 2.6D-01, 6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.780487 8 C px 220 -1.674759 8 C pz
189 -1.580990 7 C px 191 1.516944 7 C pz
276 -1.474092 10 N px 278 1.385910 10 N pz
160 0.882386 6 C px 162 -0.841033 6 C pz
131 -0.671620 5 C px 133 0.641119 5 C pz
Vector 145 Occ=0.000000D+00 E= 8.932912D-01
MO Center= 1.1D-01, 4.0D-01, 8.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.436804 6 C s 126 -15.792175 5 C s
184 -13.371050 7 C s 242 10.561749 9 C s
215 4.656012 8 C py 213 4.331774 8 C s
185 4.155731 7 C px 187 4.041447 7 C pz
214 3.836670 8 C px 186 3.785423 7 C py
Vector 146 Occ=0.000000D+00 E= 8.993786D-01
MO Center= -1.3D-01, 4.8D-01, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.014855 4 C px 104 -0.977585 4 C pz
44 -0.867412 2 N px 46 0.833731 2 N pz
40 0.624489 2 N px 42 -0.606183 2 N pz
127 -0.548068 5 C px 158 -0.533463 6 C pz
156 0.527088 6 C px 214 0.516478 8 C px
Vector 147 Occ=0.000000D+00 E= 9.188460D-01
MO Center= 6.4D-01, 3.2D-02, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.853246 8 C pz 214 0.802338 8 C px
272 -0.586248 10 N px 274 0.566681 10 N pz
185 -0.552513 7 C px 187 0.553639 7 C pz
112 0.481686 4 C dxy 327 -0.450438 12 H px
115 -0.436031 4 C dyz 329 0.424648 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.243045D-01
MO Center= -1.9D-02, 2.2D-01, -3.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.501700 9 C s 97 -18.916292 4 C s
213 -18.636045 8 C s 155 -18.181531 6 C s
126 15.417286 5 C s 184 13.443923 7 C s
271 6.614532 10 N s 244 4.899617 9 C py
304 -4.896583 11 O s 39 4.284269 2 N s
Vector 149 Occ=0.000000D+00 E= 9.446399D-01
MO Center= 3.0D-01, -6.4D-01, 3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.034186 8 C px 220 -1.898592 8 C pz
276 -1.594415 10 N px 278 1.581587 10 N pz
272 1.130876 10 N px 274 -1.118938 10 N pz
189 -0.894366 7 C px 249 0.890893 9 C pz
191 0.869025 7 C pz 247 -0.764124 9 C px
Vector 150 Occ=0.000000D+00 E= 9.473295D-01
MO Center= -5.0D-02, 7.2D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.191567 5 C s 97 -10.300405 4 C s
99 -10.289661 4 C py 130 8.674212 5 C s
159 -7.881733 6 C s 184 7.077152 7 C s
101 6.716325 4 C s 128 -6.652181 5 C py
188 -6.440747 7 C s 131 5.968763 5 C px
Vector 151 Occ=0.000000D+00 E= 9.679606D-01
MO Center= -7.2D-01, 6.2D-01, -8.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.793449 4 C px 44 1.707069 2 N px
104 1.655622 4 C pz 46 -1.582527 2 N pz
40 -1.237445 2 N px 42 1.150741 2 N pz
218 1.118769 8 C px 220 -1.057254 8 C pz
276 -1.057474 10 N px 278 1.013656 10 N pz
Vector 152 Occ=0.000000D+00 E= 9.687226D-01
MO Center= -1.6D-01, 5.2D-01, -2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.691161 9 C s 213 -13.913967 8 C s
99 11.763077 4 C py 186 -9.647936 7 C py
184 8.406130 7 C s 215 -8.150530 8 C py
97 -6.978899 4 C s 244 5.919343 9 C py
129 4.330636 5 C pz 127 4.226654 5 C px
Vector 153 Occ=0.000000D+00 E= 9.814772D-01
MO Center= 1.2D-01, -3.2D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.658534 8 C px 220 -1.536566 8 C pz
102 -1.370446 4 C px 104 1.308235 4 C pz
276 -1.305755 10 N px 278 1.204521 10 N pz
44 1.143498 2 N px 46 -1.097687 2 N pz
272 0.952115 10 N px 274 -0.895183 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.005699D+00
MO Center= -3.5D-01, 3.6D-01, -4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.894597 8 C s 242 -8.754444 9 C s
43 6.968508 2 N s 372 -6.178324 14 O s
184 5.955256 7 C s 72 -5.547945 3 O s
130 5.123501 5 C s 248 -4.800257 9 C py
187 4.294741 7 C pz 159 -4.232126 6 C s
Vector 155 Occ=0.000000D+00 E= 1.029650D+00
MO Center= 5.8D-01, -1.7D-01, 6.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -13.057571 7 C py 155 12.051343 6 C s
97 8.056472 4 C s 215 -7.785078 8 C py
275 7.512810 10 N s 242 -6.637746 9 C s
157 -6.373833 6 C py 214 -6.376161 8 C px
216 -6.022141 8 C pz 128 5.766836 5 C py
Vector 156 Occ=0.000000D+00 E= 1.034792D+00
MO Center= 4.6D-01, 1.6D-01, 4.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.492706 10 N s 39 5.750744 2 N s
97 -5.568521 4 C s 190 3.771518 7 C py
159 3.501615 6 C s 242 -3.512478 9 C s
100 3.446381 4 C pz 98 3.200429 4 C px
343 -3.074100 13 O s 322 3.027376 12 H s
Vector 157 Occ=0.000000D+00 E= 1.049147D+00
MO Center= 2.3D-01, -3.2D-01, 2.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.726451 8 C s 155 -8.916134 6 C s
271 -8.887387 10 N s 186 7.839570 7 C py
130 6.870645 5 C s 372 6.607066 14 O s
39 -6.187953 2 N s 216 6.111253 8 C pz
242 5.904966 9 C s 159 -5.864519 6 C s
Vector 158 Occ=0.000000D+00 E= 1.063321D+00
MO Center= -2.0D-01, 2.4D-01, -2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.484229 8 C s 97 -7.708658 4 C s
43 -6.013126 2 N s 39 5.691315 2 N s
271 -5.252983 10 N s 372 -4.726380 14 O s
128 -3.502611 5 C py 186 3.513580 7 C py
275 3.500919 10 N s 130 -3.379852 5 C s
Vector 159 Occ=0.000000D+00 E= 1.109673D+00
MO Center= 2.2D-02, -3.5D-01, 5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.464519 9 C px 98 -1.280776 4 C px
245 -1.128157 9 C pz 100 0.925563 4 C pz
129 -0.572870 5 C pz 249 0.509217 9 C pz
216 0.505750 8 C pz 405 -0.483448 16 H px
227 0.459091 8 C dxx 127 0.452922 5 C px
Vector 160 Occ=0.000000D+00 E= 1.113326D+00
MO Center= 2.8D-01, 3.3D-01, 2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.271338 8 C s 184 -8.753126 7 C s
155 6.712122 6 C s 187 5.225276 7 C pz
185 4.655515 7 C px 99 3.669146 4 C py
245 -3.487027 9 C pz 215 3.327800 8 C py
243 -3.266507 9 C px 157 -3.097016 6 C py
Vector 161 Occ=0.000000D+00 E= 1.134384D+00
MO Center= -4.3D-01, 6.1D-01, -5.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.072469 5 C px 129 -0.981880 5 C pz
214 0.724079 8 C px 216 -0.675545 8 C pz
98 -0.643237 4 C px 115 0.507015 4 C dyz
112 -0.501206 4 C dxy 100 0.492381 4 C pz
395 -0.483632 15 H px 397 0.453974 15 H pz
Vector 162 Occ=0.000000D+00 E= 1.145342D+00
MO Center= -8.2D-02, 2.1D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.495409 5 C s 155 -13.690524 6 C s
97 -8.536021 4 C s 213 -8.045909 8 C s
100 -7.765234 4 C pz 98 -7.372859 4 C px
184 7.341469 7 C s 242 5.820057 9 C s
43 -5.625651 2 N s 39 -4.849092 2 N s
Vector 163 Occ=0.000000D+00 E= 1.158168D+00
MO Center= 2.4D-01, -4.0D-01, 2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.871835 4 C px 243 -0.831090 9 C px
245 0.686002 9 C pz 199 0.632330 7 C dxy
405 0.625025 16 H px 100 -0.620754 4 C pz
202 -0.619659 7 C dyz 301 0.598795 11 O px
407 -0.590447 16 H pz 303 -0.557964 11 O pz
Vector 164 Occ=0.000000D+00 E= 1.166887D+00
MO Center= 7.8D-01, -7.3D-01, 9.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -18.181568 9 C s 155 17.771034 6 C s
184 -16.027981 7 C s 215 14.818436 8 C py
126 -12.124875 5 C s 97 11.633178 4 C s
213 9.974924 8 C s 244 -9.243508 9 C py
187 6.782971 7 C pz 185 6.379033 7 C px
Vector 165 Occ=0.000000D+00 E= 1.174103D+00
MO Center= 4.0D-01, -8.7D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.396021 10 N s 184 15.089835 7 C s
159 13.715061 6 C s 155 -13.381608 6 C s
242 11.983293 9 C s 215 -10.815347 8 C py
275 -10.567069 10 N s 130 -9.854937 5 C s
101 -8.851917 4 C s 97 -8.476105 4 C s
Vector 166 Occ=0.000000D+00 E= 1.176703D+00
MO Center= -3.5D-01, -8.7D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.841716 10 N s 340 -0.795875 13 O px
184 -0.736503 7 C s 342 0.645596 13 O pz
159 -0.617169 6 C s 215 0.606938 8 C py
11 -0.593409 1 O px 69 0.559298 3 O px
155 0.548478 6 C s 301 0.547703 11 O px
Vector 167 Occ=0.000000D+00 E= 1.185256D+00
MO Center= -8.6D-01, 3.1D-02, -9.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.653450 3 O px 11 0.623040 1 O px
71 0.623122 3 O pz 13 -0.585635 1 O pz
261 0.503435 9 C dzz 256 -0.492872 9 C dxx
15 -0.460068 1 O px 73 0.451567 3 O px
17 0.438988 1 O pz 199 0.428383 7 C dxy
Vector 168 Occ=0.000000D+00 E= 1.187385D+00
MO Center= 1.1D-01, 2.2D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.628114 5 C s 39 15.300831 2 N s
155 12.587478 6 C s 242 -8.906775 9 C s
100 8.619432 4 C pz 98 8.014623 4 C px
213 7.207935 8 C s 129 -6.518620 5 C pz
127 -5.761182 5 C px 368 -4.403803 14 O s
Vector 169 Occ=0.000000D+00 E= 1.197431D+00
MO Center= -1.5D+00, 5.1D-01, -1.7D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.315170 6 C s 130 14.312862 5 C s
188 -12.754460 7 C s 101 11.661445 4 C s
133 11.432178 5 C pz 131 11.208917 5 C px
43 -9.215057 2 N s 162 8.294005 6 C pz
72 7.872554 3 O s 160 7.378132 6 C px
Vector 170 Occ=0.000000D+00 E= 1.205050D+00
MO Center= -5.4D-01, -6.9D-01, -5.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.072669 8 C px 220 -1.037034 8 C pz
247 -0.917541 9 C px 249 0.900046 9 C pz
340 -0.832627 13 O px 276 -0.817169 10 N px
342 0.773306 13 O pz 278 0.758606 10 N pz
344 0.724462 13 O px 257 -0.699261 9 C dxy
Vector 171 Occ=0.000000D+00 E= 1.218178D+00
MO Center= -1.7D+00, 8.4D-01, -1.9D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.691762 2 N px 46 -1.589460 2 N pz
11 1.110340 1 O px 15 -1.079708 1 O px
13 -1.073495 1 O pz 17 1.036008 1 O pz
73 -0.854165 3 O px 69 0.829080 3 O px
71 -0.774888 3 O pz 75 0.772210 3 O pz
Vector 172 Occ=0.000000D+00 E= 1.218497D+00
MO Center= -1.6D-02, 1.7D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.016732 4 C s 155 10.678728 6 C s
159 10.005134 6 C s 126 -8.517281 5 C s
130 -8.308271 5 C s 184 -7.480844 7 C s
133 -7.388425 5 C pz 131 -7.024554 5 C px
101 -6.826111 4 C s 188 6.557577 7 C s
Vector 173 Occ=0.000000D+00 E= 1.222832D+00
MO Center= 1.2D+00, -1.5D+00, 1.4D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.460459 10 N px 278 -1.366375 10 N pz
301 1.143655 11 O px 303 -1.071231 11 O pz
305 -1.005990 11 O px 307 0.933569 11 O pz
340 0.794341 13 O px 344 -0.769690 13 O px
342 -0.744483 13 O pz 346 0.720970 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.240484D+00
MO Center= 4.8D-01, -4.2D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.038457 4 C s 213 9.618314 8 C s
242 -9.362225 9 C s 126 -8.912263 5 C s
275 8.481150 10 N s 343 -8.094933 13 O s
100 6.236637 4 C pz 98 6.116842 4 C px
128 5.640276 5 C py 188 5.652216 7 C s
Vector 175 Occ=0.000000D+00 E= 1.255156D+00
MO Center= -1.3D-01, -3.6D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.921204 9 C s 72 11.053051 3 O s
43 -10.354361 2 N s 97 -9.521322 4 C s
275 8.996686 10 N s 155 -8.531916 6 C s
126 8.098892 5 C s 343 -7.253559 13 O s
45 6.314503 2 N py 100 -6.002578 4 C pz
Vector 176 Occ=0.000000D+00 E= 1.260244D+00
MO Center= -3.3D-02, -6.3D-01, 2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.268536 9 C s 97 -16.374069 4 C s
155 -12.263703 6 C s 126 11.171094 5 C s
213 -8.936819 8 C s 244 7.756831 9 C py
100 -7.664536 4 C pz 343 7.462017 13 O s
304 -7.248770 11 O s 98 -7.048242 4 C px
Vector 177 Occ=0.000000D+00 E= 1.263364D+00
MO Center= 1.6D+00, 5.9D-01, 1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.220234 7 C px 191 -2.146715 7 C pz
218 -1.885385 8 C px 220 1.820324 8 C pz
369 1.511261 14 O px 371 -1.429683 14 O pz
373 -1.226384 14 O px 375 1.164966 14 O pz
102 -1.095608 4 C px 104 1.011641 4 C pz
Vector 178 Occ=0.000000D+00 E= 1.270757D+00
MO Center= 4.1D-01, 6.6D-01, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.013385 8 C s 155 14.060372 6 C s
184 -13.393737 7 C s 242 -12.992980 9 C s
215 9.068601 8 C py 159 -6.795116 6 C s
126 -6.691822 5 C s 130 6.319002 5 C s
244 -5.988035 9 C py 97 5.521586 4 C s
Vector 179 Occ=0.000000D+00 E= 1.278069D+00
MO Center= -4.6D-01, 6.9D-01, -5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.193632 4 C px 104 -1.165727 4 C pz
141 -0.912631 5 C dxy 44 -0.861637 2 N px
98 -0.852008 4 C px 100 0.838836 4 C pz
46 0.833796 2 N pz 144 0.820015 5 C dyz
40 0.788320 2 N px 247 -0.786653 9 C px
Vector 180 Occ=0.000000D+00 E= 1.282626D+00
MO Center= -6.0D-01, -7.7D-02, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.768944 1 O s 304 -14.020323 11 O s
43 -12.976528 2 N s 343 8.003453 13 O s
39 -7.911248 2 N s 45 -7.799022 2 N py
155 -7.389992 6 C s 97 6.671195 4 C s
278 6.634185 10 N pz 276 6.599225 10 N px
Vector 181 Occ=0.000000D+00 E= 1.298375D+00
MO Center= 4.6D-02, 1.6D-01, 3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.136908 8 C s 159 8.377446 6 C s
184 -7.845176 7 C s 343 7.160593 13 O s
186 7.053427 7 C py 130 -6.749003 5 C s
242 -6.349316 9 C s 245 -6.282708 9 C pz
155 -6.091033 6 C s 243 -5.962425 9 C px
Vector 182 Occ=0.000000D+00 E= 1.306779D+00
MO Center= -1.6D-01, 4.2D-01, -2.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.329202 9 C s 126 -8.973678 5 C s
155 -7.413129 6 C s 72 -7.319458 3 O s
184 -6.543894 7 C s 99 5.515772 4 C py
43 5.188971 2 N s 130 4.757595 5 C s
45 -4.539284 2 N py 343 -3.925714 13 O s
Vector 183 Occ=0.000000D+00 E= 1.317965D+00
MO Center= 1.2D-01, -3.9D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.908598 8 C px 220 -1.786824 8 C pz
189 -1.467676 7 C px 247 -1.463003 9 C px
102 1.453699 4 C px 191 1.403904 7 C pz
249 1.361749 9 C pz 104 -1.312534 4 C pz
214 -1.222847 8 C px 216 1.147405 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.324549D+00
MO Center= 4.9D-02, 3.2D-01, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.601199 9 C s 130 9.301812 5 C s
97 -8.766739 4 C s 159 -7.842747 6 C s
213 -7.520210 8 C s 14 7.043500 1 O s
72 -7.024225 3 O s 343 -6.947267 13 O s
45 -6.594434 2 N py 244 6.605645 9 C py
Vector 185 Occ=0.000000D+00 E= 1.337769D+00
MO Center= 1.3D-02, -4.2D-01, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 20.362109 9 C s 275 -16.316099 10 N s
97 -14.728609 4 C s 304 10.987994 11 O s
184 9.983631 7 C s 244 9.921415 9 C py
14 9.657714 1 O s 99 8.689185 4 C py
43 -8.625813 2 N s 271 -8.580583 10 N s
Vector 186 Occ=0.000000D+00 E= 1.347056D+00
MO Center= 2.0D-01, -4.3D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.756953 9 C s 275 -9.535602 10 N s
343 9.562900 13 O s 43 -8.601669 2 N s
184 6.447769 7 C s 215 -6.250293 8 C py
213 -5.790039 8 C s 10 -5.286947 1 O s
14 5.260289 1 O s 339 -4.779027 13 O s
Vector 187 Occ=0.000000D+00 E= 1.356879D+00
MO Center= 1.0D-01, -5.1D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.447353 2 N s 130 -13.804604 5 C s
184 13.573557 7 C s 159 13.083177 6 C s
304 -12.164497 11 O s 343 11.490468 13 O s
101 -11.430806 4 C s 72 -11.342783 3 O s
242 -11.136043 9 C s 99 10.646579 4 C py
Vector 188 Occ=0.000000D+00 E= 1.385135D+00
MO Center= -1.1D-01, -2.8D-01, -8.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.709783 3 O s 14 -8.164695 1 O s
45 7.448157 2 N py 159 -7.337348 6 C s
97 6.605773 4 C s 244 -5.575938 9 C py
101 5.470568 4 C s 188 -5.253422 7 C s
271 5.201347 10 N s 131 5.028699 5 C px
Vector 189 Occ=0.000000D+00 E= 1.395400D+00
MO Center= 2.2D-01, 7.9D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.066869 6 C dxx 174 -1.067970 6 C dzz
261 -0.809867 9 C dzz 257 -0.783470 9 C dxy
256 0.769220 9 C dxx 127 0.726541 5 C px
140 0.667052 5 C dxx 227 0.651533 8 C dxx
129 -0.640521 5 C pz 145 -0.630222 5 C dzz
Vector 190 Occ=0.000000D+00 E= 1.402092D+00
MO Center= 6.7D-01, -2.9D-01, 7.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.074222 10 N s 304 -11.119819 11 O s
130 -9.922073 5 C s 213 -8.755580 8 C s
219 8.033519 8 C py 188 7.620285 7 C s
101 -7.577014 4 C s 242 7.378986 9 C s
99 7.088997 4 C py 45 -6.770651 2 N py
Vector 191 Occ=0.000000D+00 E= 1.410977D+00
MO Center= -1.9D-01, -2.9D-01, -1.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.871799 10 N s 339 6.030333 13 O s
343 -6.023889 13 O s 97 -5.810778 4 C s
213 -4.761221 8 C s 68 4.433407 3 O s
242 3.757127 9 C s 155 3.631074 6 C s
43 3.498994 2 N s 72 -3.501019 3 O s
Vector 192 Occ=0.000000D+00 E= 1.416086D+00
MO Center= -3.4D-02, 7.9D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.663762 6 C s 159 8.682850 6 C s
242 -8.230821 9 C s 130 -7.673709 5 C s
126 -7.087910 5 C s 43 6.997431 2 N s
101 -7.009637 4 C s 99 -6.905782 4 C py
304 -6.789064 11 O s 133 -6.473775 5 C pz
Vector 193 Occ=0.000000D+00 E= 1.426543D+00
MO Center= -2.2D-01, -2.3D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.772826 1 O s 304 11.217174 11 O s
343 -10.682348 13 O s 300 -8.607328 11 O s
45 -8.364869 2 N py 155 -7.892430 6 C s
10 -7.113399 1 O s 72 -6.645889 3 O s
339 6.041149 13 O s 276 -5.534140 10 N px
Vector 194 Occ=0.000000D+00 E= 1.432511D+00
MO Center= 5.5D-02, 9.0D-01, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.430203 6 C dxy 173 -1.400179 6 C dyz
156 -1.225429 6 C px 158 1.148185 6 C pz
185 1.054757 7 C px 187 -0.984495 7 C pz
141 -0.939271 5 C dxy 144 0.784957 5 C dyz
260 0.781577 9 C dyz 127 0.746144 5 C px
Vector 195 Occ=0.000000D+00 E= 1.436121D+00
MO Center= -3.0D-01, 1.8D-01, -3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.918309 2 N s 184 10.234483 7 C s
159 9.303076 6 C s 304 8.645916 11 O s
72 -7.831079 3 O s 104 7.645438 4 C pz
68 7.560972 3 O s 130 -7.562213 5 C s
133 -7.359276 5 C pz 131 -7.130868 5 C px
Vector 196 Occ=0.000000D+00 E= 1.450136D+00
MO Center= -8.9D-01, 5.3D-02, -9.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.909326 3 O s 45 8.911424 2 N py
343 -8.375305 13 O s 126 -8.180974 5 C s
68 -6.974290 3 O s 159 -6.732026 6 C s
184 6.182917 7 C s 101 6.066821 4 C s
275 5.767099 10 N s 14 -5.680336 1 O s
Vector 197 Occ=0.000000D+00 E= 1.462420D+00
MO Center= -3.5D-01, 6.9D-02, -3.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.055729 9 C s 213 11.403439 8 C s
275 -10.450977 10 N s 14 -9.168889 1 O s
184 -8.937958 7 C s 304 7.847207 11 O s
10 7.685403 1 O s 45 6.816267 2 N py
43 6.659932 2 N s 155 -6.667257 6 C s
Vector 198 Occ=0.000000D+00 E= 1.463691D+00
MO Center= 1.4D-01, 6.5D-02, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.249874 4 C dyz 112 1.228687 4 C dxy
199 1.204213 7 C dxy 242 1.117729 9 C s
202 -1.109348 7 C dyz 213 0.933269 8 C s
231 -0.868745 8 C dyz 228 0.829319 8 C dxy
275 -0.829945 10 N s 14 -0.721084 1 O s
Vector 199 Occ=0.000000D+00 E= 1.480830D+00
MO Center= -2.7D-01, 5.4D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.354056 6 C s 213 6.718103 8 C s
368 -5.755651 14 O s 159 4.235034 6 C s
216 -4.247277 8 C pz 130 -4.212752 5 C s
97 -3.877684 4 C s 214 -3.894781 8 C px
187 3.592552 7 C pz 188 3.542666 7 C s
Vector 200 Occ=0.000000D+00 E= 1.499807D+00
MO Center= 9.2D-02, -3.3D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.223653 8 C dxy 231 -1.055160 8 C dyz
141 -0.857627 5 C dxy 144 0.787324 5 C dyz
111 -0.600495 4 C dxx 116 0.559466 4 C dzz
260 0.549973 9 C dyz 257 -0.531250 9 C dxy
274 -0.526535 10 N pz 286 0.507447 10 N dxy
Vector 201 Occ=0.000000D+00 E= 1.504097D+00
MO Center= 1.0D-01, -1.7D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.131390 4 C py 184 9.802399 7 C s
215 -9.671185 8 C py 126 -9.569791 5 C s
214 -9.499022 8 C px 216 -9.174419 8 C pz
186 -8.638521 7 C py 245 -8.592767 9 C pz
155 8.166990 6 C s 243 -7.518126 9 C px
Vector 202 Occ=0.000000D+00 E= 1.531189D+00
MO Center= 2.7D-01, 4.1D-01, 2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 22.983927 4 C s 213 -18.804669 8 C s
126 -11.643991 5 C s 184 10.833709 7 C s
343 -6.172330 13 O s 300 -5.810924 11 O s
304 5.009708 11 O s 72 4.708594 3 O s
128 4.501984 5 C py 43 -4.422876 2 N s
Vector 203 Occ=0.000000D+00 E= 1.537101D+00
MO Center= 3.7D-01, 9.4D-01, 3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.550607 9 C s 99 14.355832 4 C py
126 -8.161909 5 C s 159 7.200251 6 C s
244 7.209861 9 C py 130 -6.770372 5 C s
127 6.358278 5 C px 129 6.231566 5 C pz
128 5.632820 5 C py 184 4.591981 7 C s
Vector 204 Occ=0.000000D+00 E= 1.551084D+00
MO Center= 2.0D-01, 1.7D-01, 2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 26.592061 9 C s 213 -20.609047 8 C s
97 -16.278396 4 C s 216 10.699450 8 C pz
214 10.461361 8 C px 243 8.117528 9 C px
245 8.116219 9 C pz 155 8.054097 6 C s
184 -7.490259 7 C s 186 5.959878 7 C py
Vector 205 Occ=0.000000D+00 E= 1.554407D+00
MO Center= 9.7D-02, 9.9D-01, 9.5D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 14.176238 4 C py 97 -11.252878 4 C s
242 11.148331 9 C s 215 -10.036905 8 C py
244 9.813699 9 C py 186 -8.644338 7 C py
155 7.915843 6 C s 245 -7.882326 9 C pz
184 -6.947018 7 C s 243 -6.512140 9 C px
Vector 206 Occ=0.000000D+00 E= 1.577759D+00
MO Center= 5.5D-01, 1.3D-03, 5.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.417804 9 C s 213 -14.449738 8 C s
126 -12.304801 5 C s 271 -10.139134 10 N s
216 9.726650 8 C pz 214 8.665467 8 C px
300 7.594563 11 O s 99 6.804226 4 C py
273 -6.073885 10 N py 368 5.940528 14 O s
Vector 207 Occ=0.000000D+00 E= 1.601488D+00
MO Center= 9.5D-01, 3.4D-01, 9.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.922894 4 C s 126 -11.796410 5 C s
242 -11.684621 9 C s 184 10.367083 7 C s
186 -8.088488 7 C py 215 -7.430481 8 C py
99 7.331048 4 C py 128 6.993981 5 C py
322 -6.332895 12 H s 368 6.005390 14 O s
Vector 208 Occ=0.000000D+00 E= 1.620801D+00
MO Center= -1.8D-01, 3.6D-01, -3.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.140096 8 C s 97 12.977970 4 C s
184 -9.828873 7 C s 242 -8.745610 9 C s
215 5.661423 8 C py 186 5.406047 7 C py
244 -5.276298 9 C py 155 4.599139 6 C s
39 -4.520703 2 N s 99 -4.095529 4 C py
Vector 209 Occ=0.000000D+00 E= 1.621028D+00
MO Center= -2.5D-01, 3.8D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.786146 8 C s 97 13.219034 4 C s
184 -10.329803 7 C s 242 -9.084331 9 C s
215 6.139043 8 C py 186 5.691351 7 C py
244 -5.623612 9 C py 155 4.696762 6 C s
39 -4.663663 2 N s 99 -4.367047 4 C py
Vector 210 Occ=0.000000D+00 E= 1.631719D+00
MO Center= -8.2D-02, -8.5D-01, -5.8D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.681567 4 C dyz 141 0.684513 5 C dxy
144 -0.679881 5 C dyz 112 0.650661 4 C dxy
261 0.536139 9 C dzz 256 -0.518200 9 C dxx
358 0.497584 13 O dzz 353 -0.477038 13 O dxx
318 0.431170 11 O dyz 315 -0.425963 11 O dxy
Vector 211 Occ=0.000000D+00 E= 1.643150D+00
MO Center= -1.3D+00, 1.8D-01, -1.4D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.718820 4 C dxy 115 -0.666561 4 C dyz
28 0.534178 1 O dyz 83 -0.521973 3 O dxy
25 -0.489544 1 O dxy 24 -0.437070 1 O dxx
86 0.427523 3 O dyz 140 0.411074 5 C dxx
29 0.388722 1 O dzz 315 -0.386301 11 O dxy
Vector 212 Occ=0.000000D+00 E= 1.653053D+00
MO Center= 1.8D-01, 1.0D+00, 9.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.975008 6 C s 184 -14.965169 7 C s
126 -14.431336 5 C s 97 9.548256 4 C s
159 -8.532025 6 C s 130 7.249194 5 C s
101 6.440451 4 C s 190 -5.865647 7 C py
103 5.448177 4 C py 133 5.338137 5 C pz
Vector 213 Occ=0.000000D+00 E= 1.662387D+00
MO Center= -2.3D-02, -1.4D-01, -1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.031097 9 C s 213 -21.812884 8 C s
184 20.725124 7 C s 97 -17.751864 4 C s
155 -16.322292 6 C s 126 13.879324 5 C s
275 7.011217 10 N s 100 -4.505250 4 C pz
43 4.469645 2 N s 215 -4.436661 8 C py
Vector 214 Occ=0.000000D+00 E= 1.687198D+00
MO Center= -1.1D-01, 3.5D-01, -1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.287844 5 C s 155 -16.612844 6 C s
242 9.717380 9 C s 216 9.046204 8 C pz
214 8.610644 8 C px 213 -8.286627 8 C s
245 7.613824 9 C pz 243 7.089165 9 C px
99 -6.401294 4 C py 186 6.376023 7 C py
Vector 215 Occ=0.000000D+00 E= 1.724354D+00
MO Center= -7.5D-01, 4.0D-01, -8.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.674383 2 N s 271 -6.477311 10 N s
100 5.097181 4 C pz 98 5.005052 4 C px
128 4.407868 5 C py 390 -3.784357 15 H s
215 -3.510455 8 C py 132 3.214230 5 C py
368 2.873905 14 O s 42 2.769981 2 N pz
Vector 216 Occ=0.000000D+00 E= 1.730344D+00
MO Center= 4.3D-01, -5.4D-01, 5.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.200367 7 C dxy 112 1.177530 4 C dxy
115 -1.126712 4 C dyz 202 1.118522 7 C dyz
232 0.987080 8 C dzz 227 -0.961192 8 C dxx
144 -0.945581 5 C dyz 170 -0.877764 6 C dxy
141 0.857676 5 C dxy 174 -0.827232 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.756671D+00
MO Center= -4.6D-02, 3.9D-01, -8.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.800283 7 C s 215 -7.194013 8 C py
128 5.143545 5 C py 159 4.950859 6 C s
99 4.881297 4 C py 271 -4.739661 10 N s
186 -4.609206 7 C py 133 -4.449966 5 C pz
131 -4.095939 5 C px 130 -3.888309 5 C s
Vector 218 Occ=0.000000D+00 E= 1.768126D+00
MO Center= -1.0D-01, 3.7D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.335265 8 C s 271 4.921012 10 N s
159 4.879897 6 C s 130 -3.832114 5 C s
188 3.765167 7 C s 184 -3.432777 7 C s
133 -2.936360 5 C pz 101 -2.904406 4 C s
131 -2.892700 5 C px 215 2.642599 8 C py
Vector 219 Occ=0.000000D+00 E= 1.771895D+00
MO Center= 5.7D-01, 8.8D-03, 6.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.702571 9 C s 213 -5.950286 8 C s
271 5.269001 10 N s 339 -5.158697 13 O s
39 4.447622 2 N s 214 4.200584 8 C px
216 4.137549 8 C pz 300 3.965040 11 O s
272 -3.553985 10 N px 274 -3.551787 10 N pz
Vector 220 Occ=0.000000D+00 E= 1.823566D+00
MO Center= -1.2D+00, 3.6D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.161732 4 C dzz 111 1.135555 4 C dxx
257 -1.066860 9 C dxy 260 1.051699 9 C dyz
40 0.915706 2 N px 42 -0.853449 2 N pz
228 0.722421 8 C dxy 141 0.651200 5 C dxy
231 -0.648513 8 C dyz 53 0.607491 2 N dxx
Vector 221 Occ=0.000000D+00 E= 1.843979D+00
MO Center= 5.9D-01, -3.9D-01, 6.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.345207 8 C dyz 228 -1.332011 8 C dxy
199 -1.309596 7 C dxy 202 1.265078 7 C dyz
112 1.233917 4 C dxy 115 -1.204893 4 C dyz
257 0.848104 9 C dxy 144 -0.808267 5 C dyz
261 0.758112 9 C dzz 141 0.748123 5 C dxy
Vector 222 Occ=0.000000D+00 E= 1.865672D+00
MO Center= -1.8D-01, 5.0D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.093662 4 C s 271 -4.972527 10 N s
213 4.728632 8 C s 39 -4.550121 2 N s
389 3.846074 15 H s 186 3.642018 7 C py
42 -3.583892 2 N pz 273 -3.485956 10 N py
40 -3.240295 2 N px 99 -2.942642 4 C py
Vector 223 Occ=0.000000D+00 E= 1.894359D+00
MO Center= -1.8D-01, -2.2D-01, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.589007 7 C s 130 5.178326 5 C s
215 -5.199780 8 C py 159 -4.675959 6 C s
271 -4.291267 10 N s 242 4.242682 9 C s
273 -4.114564 10 N py 101 4.049666 4 C s
188 -3.868503 7 C s 131 3.116063 5 C px
Vector 224 Occ=0.000000D+00 E= 1.916375D+00
MO Center= -3.7D-01, 1.7D-01, -4.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.193902 2 N s 100 6.290764 4 C pz
216 6.189652 8 C pz 271 -5.704451 10 N s
273 -5.714954 10 N py 98 5.609746 4 C px
214 5.372799 8 C px 186 5.324863 7 C py
126 -5.204647 5 C s 215 -4.983671 8 C py
Vector 225 Occ=0.000000D+00 E= 1.973560D+00
MO Center= 2.6D-01, 3.0D-02, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.061873 8 C py 186 8.851108 7 C py
99 -6.499152 4 C py 214 5.058935 8 C px
128 -4.518656 5 C py 216 4.508468 8 C pz
130 4.457848 5 C s 97 -4.402963 4 C s
158 -4.091293 6 C pz 274 -4.023705 10 N pz
Vector 226 Occ=0.000000D+00 E= 1.992540D+00
MO Center= -1.2D+00, 2.4D-01, -1.3D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.142358 10 N s 99 6.871362 4 C py
41 -6.100131 2 N py 126 -5.037105 5 C s
68 -4.512747 3 O s 39 4.153810 2 N s
242 4.165147 9 C s 213 -3.979246 8 C s
273 3.337945 10 N py 10 3.039270 1 O s
Vector 227 Occ=0.000000D+00 E= 2.019228D+00
MO Center= -1.1D+00, -1.8D-01, -1.1D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.364058 2 N s 242 -11.595939 9 C s
271 6.946078 10 N s 216 -5.308808 8 C pz
214 -5.174823 8 C px 43 -4.866886 2 N s
155 4.337139 6 C s 41 4.200488 2 N py
99 -4.193326 4 C py 186 -4.010370 7 C py
Vector 228 Occ=0.000000D+00 E= 2.039764D+00
MO Center= 4.7D-01, -8.4D-02, 5.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.305148 9 C s 99 8.510353 4 C py
97 -6.226779 4 C s 216 5.850722 8 C pz
213 -5.793414 8 C s 244 5.369829 9 C py
214 5.242378 8 C px 39 5.073726 2 N s
273 -4.733230 10 N py 41 -4.253877 2 N py
Vector 229 Occ=0.000000D+00 E= 2.053783D+00
MO Center= -2.4D-01, -3.4D-01, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.763534 10 N s 39 -12.536669 2 N s
242 11.145673 9 C s 213 -7.894896 8 C s
215 6.298019 8 C py 100 -5.994748 4 C pz
98 -5.637660 4 C px 245 4.855430 9 C pz
243 4.636681 9 C px 214 3.893940 8 C px
Vector 230 Occ=0.000000D+00 E= 2.064894D+00
MO Center= 1.5D+00, -1.4D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.151889 14 O dxy 386 -1.144214 14 O dyz
199 -0.885126 7 C dxy 202 0.768287 7 C dyz
369 -0.698797 14 O px 371 0.685736 14 O pz
272 0.615230 10 N px 357 0.597354 13 O dyz
354 -0.578687 13 O dxy 327 0.562544 12 H px
Vector 231 Occ=0.000000D+00 E= 2.076973D+00
MO Center= 3.7D-03, -3.7D-01, 4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.124970 9 C s 271 -11.661576 10 N s
39 11.060357 2 N s 97 -7.894627 4 C s
99 5.839720 4 C py 216 5.688938 8 C pz
244 5.638164 9 C py 214 4.915299 8 C px
215 -4.630364 8 C py 114 -3.939413 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.086799D+00
MO Center= 1.6D+00, 3.8D-02, 1.7D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.902014 7 C dxx 203 -0.874093 7 C dzz
387 -0.844864 14 O dzz 382 0.786696 14 O dxx
276 -0.685910 10 N px 383 -0.661931 14 O dxy
231 -0.643018 8 C dyz 218 0.631167 8 C px
228 0.633145 8 C dxy 278 0.586350 10 N pz
Vector 233 Occ=0.000000D+00 E= 2.120803D+00
MO Center= -5.8D-01, 2.7D-01, -6.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.840286 10 N s 215 6.516557 8 C py
213 4.535737 8 C s 184 -4.227643 7 C s
242 -4.124472 9 C s 99 -3.394716 4 C py
273 2.708040 10 N py 187 2.668784 7 C pz
126 2.585662 5 C s 185 2.598402 7 C px
Vector 234 Occ=0.000000D+00 E= 2.165500D+00
MO Center= 1.6D-01, 2.6D-02, 1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.033482 10 N s 184 -4.494492 7 C s
209 -4.256311 8 C s 201 4.123105 7 C dyy
238 4.006587 9 C s 130 3.950836 5 C s
114 -3.894086 4 C dyy 144 3.223978 5 C dyz
101 3.073714 4 C s 141 3.017753 5 C dxy
Vector 235 Occ=0.000000D+00 E= 2.186680D+00
MO Center= -1.9D-01, 6.2D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.159832 9 C s 39 -4.822228 2 N s
99 4.209185 4 C py 271 3.824224 10 N s
155 -3.469393 6 C s 130 -3.142364 5 C s
201 3.123214 7 C dyy 129 2.742190 5 C pz
100 -2.703386 4 C pz 159 2.672716 6 C s
Vector 236 Occ=0.000000D+00 E= 2.209148D+00
MO Center= -1.8D+00, 4.5D-01, -1.9D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.053124 1 O dxy 83 -1.045698 3 O dxy
86 0.995779 3 O dyz 28 -0.974384 1 O dyz
58 0.923350 2 N dzz 53 -0.914947 2 N dxx
102 0.681656 4 C px 44 -0.647716 2 N px
104 -0.637281 4 C pz 40 0.633877 2 N px
Vector 237 Occ=0.000000D+00 E= 2.235954D+00
MO Center= 9.2D-01, -1.1D+00, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.212478 8 C dxy 286 1.205170 10 N dxy
231 -1.067403 8 C dyz 289 -1.058184 10 N dyz
198 0.885020 7 C dxx 203 -0.827554 7 C dzz
314 -0.629977 11 O dxx 290 0.600726 10 N dzz
260 0.559799 9 C dyz 319 0.562504 11 O dzz
Vector 238 Occ=0.000000D+00 E= 2.254531D+00
MO Center= 1.1D+00, -5.0D-01, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.582173 10 N s 215 4.836192 8 C py
372 -4.428600 14 O s 322 3.031676 12 H s
213 -2.895383 8 C s 321 -2.878823 12 H s
275 2.518422 10 N s 259 -2.440935 9 C dyy
185 2.362628 7 C px 187 2.360443 7 C pz
Vector 239 Occ=0.000000D+00 E= 2.296798D+00
MO Center= -3.1D-01, 3.8D-01, -3.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.753340 16 H s 113 7.104386 4 C dxz
259 -6.744323 9 C dyy 257 -5.768868 9 C dxy
43 5.487293 2 N s 260 -5.014284 9 C dyz
116 4.894541 4 C dzz 184 -4.860671 7 C s
97 -4.539909 4 C s 242 4.532238 9 C s
Vector 240 Occ=0.000000D+00 E= 2.351517D+00
MO Center= -2.6D-01, -8.5D-01, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.226558 2 N dxy 57 -1.165873 2 N dyz
354 0.870370 13 O dxy 357 -0.859329 13 O dyz
285 0.830405 10 N dxx 289 -0.828136 10 N dyz
290 -0.768450 10 N dzz 286 0.728171 10 N dxy
86 -0.637201 3 O dyz 83 0.609361 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.375353D+00
MO Center= -1.7D-02, 3.0D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -5.641190 10 N s 39 5.299333 2 N s
231 -3.801883 8 C dyz 228 -3.178085 8 C dxy
399 3.192115 16 H s 200 -3.039574 7 C dxz
273 -2.834936 10 N py 230 2.691492 8 C dyy
126 -2.658884 5 C s 300 2.583369 11 O s
Vector 242 Occ=0.000000D+00 E= 2.396796D+00
MO Center= -5.8D-01, -2.8D-01, -5.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.483459 2 N dxy 57 -1.390839 2 N dyz
112 -1.041863 4 C dxy 115 0.982645 4 C dyz
199 0.808015 7 C dxy 202 -0.793211 7 C dyz
285 -0.786417 10 N dxx 290 0.744032 10 N dzz
25 0.722929 1 O dxy 354 -0.698005 13 O dxy
Vector 243 Occ=0.000000D+00 E= 2.446247D+00
MO Center= 1.2D+00, -6.6D-01, 1.3D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.566196 10 N s 368 -5.014336 14 O s
184 4.560885 7 C s 39 4.389958 2 N s
275 3.673152 10 N s 242 -3.591759 9 C s
288 -3.503603 10 N dyy 304 -3.503261 11 O s
155 3.447773 6 C s 209 3.379100 8 C s
Vector 244 Occ=0.000000D+00 E= 2.485840D+00
MO Center= -3.5D-02, 2.5D-01, -6.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.347068 14 O s 39 -5.331812 2 N s
43 -3.433428 2 N s 122 3.312801 5 C s
200 -3.247440 7 C dxz 230 3.137438 8 C dyy
114 -3.023191 4 C dyy 186 2.935666 7 C py
216 2.898905 8 C pz 143 2.836217 5 C dyy
Vector 245 Occ=0.000000D+00 E= 2.557113D+00
MO Center= 1.3D+00, -2.3D-01, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.845121 11 O s 213 3.359501 8 C s
231 3.081627 8 C dyz 228 2.961395 8 C dxy
372 -2.927552 14 O s 321 -2.625310 12 H s
39 2.510875 2 N s 260 2.515744 9 C dyz
97 -2.491886 4 C s 130 -2.491967 5 C s
Vector 246 Occ=0.000000D+00 E= 2.609993D+00
MO Center= 8.9D-01, -8.8D-02, 9.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 11.086381 14 O s 321 -4.208387 12 H s
39 3.976441 2 N s 201 -3.609152 7 C dyy
271 3.569754 10 N s 97 3.507452 4 C s
244 -3.442889 9 C py 180 -3.381489 7 C s
187 -2.790231 7 C pz 370 -2.607130 14 O py
Vector 247 Occ=0.000000D+00 E= 2.618624D+00
MO Center= 2.0D-01, -3.9D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.105313 14 O s 300 5.110251 11 O s
10 4.652537 1 O s 275 4.508289 10 N s
39 -4.396809 2 N s 271 -3.253560 10 N s
155 -2.906923 6 C s 339 2.863665 13 O s
68 2.801118 3 O s 201 -2.376834 7 C dyy
Vector 248 Occ=0.000000D+00 E= 2.642104D+00
MO Center= -8.7D-01, -4.9D-02, -9.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.505355 2 N s 68 -5.759286 3 O s
10 -5.649596 1 O s 43 -5.132602 2 N s
300 4.776561 11 O s 271 -3.779263 10 N s
275 3.245855 10 N s 70 -2.921238 3 O py
12 2.825358 1 O py 159 2.445301 6 C s
Vector 249 Occ=0.000000D+00 E= 2.663811D+00
MO Center= 2.4D-01, -1.6D+00, 4.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.157962 13 O s 273 4.682199 10 N py
216 -4.513199 8 C pz 242 -4.392026 9 C s
214 -4.320901 8 C px 300 -3.779333 11 O s
341 3.682116 13 O py 272 3.640883 10 N px
274 3.429925 10 N pz 68 -3.247827 3 O s
Vector 250 Occ=0.000000D+00 E= 2.670878D+00
MO Center= -8.6D-01, 6.0D-02, -9.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.488050 2 N py 68 7.385410 3 O s
99 -6.595743 4 C py 10 -6.267401 1 O s
242 -5.286816 9 C s 215 3.817592 8 C py
130 -3.659142 5 C s 275 3.523963 10 N s
372 -3.355694 14 O s 188 3.018401 7 C s
Vector 251 Occ=0.000000D+00 E= 2.724533D+00
MO Center= -4.2D-02, -6.1D-01, 1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.124544 9 C s 339 -7.031135 13 O s
300 6.250007 11 O s 184 -5.914268 7 C s
214 5.524927 8 C px 216 5.425979 8 C pz
272 -5.185811 10 N px 274 -5.168107 10 N pz
215 4.734801 8 C py 41 -4.067932 2 N py
Vector 252 Occ=0.000000D+00 E= 2.741286D+00
MO Center= 1.4D-01, 5.9D-01, 9.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.484385 9 C px 210 0.477138 8 C px
181 0.452975 7 C px 94 0.440490 4 C px
183 -0.429149 7 C pz 212 -0.419562 8 C pz
235 -0.408147 9 C px 96 -0.402026 4 C pz
206 -0.402719 8 C px 241 -0.402770 9 C pz
Vector 253 Occ=0.000000D+00 E= 2.760298D+00
MO Center= -1.9D-01, 4.5D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.533578 10 N s 41 -4.050003 2 N py
115 -3.962302 4 C dyz 112 -3.783671 4 C dxy
68 -3.609596 3 O s 399 3.586673 16 H s
10 2.913809 1 O s 130 -2.800468 5 C s
343 -2.774494 13 O s 231 -2.697899 8 C dyz
Vector 254 Occ=0.000000D+00 E= 2.840642D+00
MO Center= -1.6D+00, 3.9D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.422440 2 N s 39 4.919145 2 N s
213 4.493984 8 C s 126 -4.008928 5 C s
114 -3.692870 4 C dyy 14 -3.508256 1 O s
72 -3.433722 3 O s 155 3.317068 6 C s
245 -3.114295 9 C pz 271 -3.072326 10 N s
Vector 255 Occ=0.000000D+00 E= 2.880301D+00
MO Center= 1.2D+00, -1.2D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.622849 14 O s 271 -7.544684 10 N s
242 5.340693 9 C s 155 -4.955401 6 C s
275 -4.952130 10 N s 321 -3.827604 12 H s
304 3.678842 11 O s 184 3.620168 7 C s
186 3.628424 7 C py 216 3.479662 8 C pz
Vector 256 Occ=0.000000D+00 E= 2.881772D+00
MO Center= 4.4D-01, -2.4D-01, 4.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.219079 9 C s 322 3.001607 12 H s
399 -2.528635 16 H s 126 -2.512184 5 C s
159 2.496546 6 C s 259 2.368234 9 C dyy
257 2.304315 9 C dxy 368 2.301432 14 O s
115 2.262038 4 C dyz 229 -2.259941 8 C dxz
Vector 257 Occ=0.000000D+00 E= 2.952958D+00
MO Center= -2.3D-01, 7.2D-02, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.980500 4 C px 96 -0.922394 4 C pz
210 -0.882516 8 C px 212 0.830600 8 C pz
90 -0.696650 4 C px 92 0.654734 4 C pz
206 0.623007 8 C px 208 -0.585837 8 C pz
44 0.361822 2 N px 46 -0.339736 2 N pz
Vector 258 Occ=0.000000D+00 E= 2.953685D+00
MO Center= -1.0D-01, 1.5D+00, -2.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.047365 5 C px 125 -0.984712 5 C pz
119 -0.771953 5 C px 121 0.726078 5 C pz
112 -0.610194 4 C dxy 115 0.569613 4 C dyz
181 -0.468082 7 C px 183 0.441942 7 C pz
239 -0.442030 9 C px 241 0.417094 9 C pz
Vector 259 Occ=0.000000D+00 E= 2.983998D+00
MO Center= 5.6D-01, 2.7D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.976677 7 C px 183 -0.923265 7 C pz
239 -0.717266 9 C px 177 -0.687350 7 C px
241 0.671886 9 C pz 179 0.647204 7 C pz
235 0.501947 9 C px 237 -0.472429 9 C pz
227 -0.435650 8 C dxx 232 0.424438 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.994063D+00
MO Center= 2.4D-01, 6.9D-01, 1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.815193 6 C px 154 -0.766996 6 C pz
210 -0.647498 8 C px 239 0.639735 9 C px
212 0.608351 8 C pz 148 -0.603178 6 C px
241 -0.601364 9 C pz 150 0.568348 6 C pz
94 -0.469799 4 C px 206 0.447222 8 C px
Vector 261 Occ=0.000000D+00 E= 3.035257D+00
MO Center= 1.6D+00, -4.2D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 -3.547814 12 H s 275 3.385853 10 N s
184 3.021597 7 C s 300 -2.949490 11 O s
368 2.440224 14 O s 159 -2.260127 6 C s
219 2.270106 8 C py 321 2.115603 12 H s
339 1.869675 13 O s 220 -1.700220 8 C pz
Vector 262 Occ=0.000000D+00 E= 3.132334D+00
MO Center= -3.7D-01, 9.3D-01, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.348340 8 C s 126 5.273473 5 C s
389 4.892645 15 H s 242 -4.374586 9 C s
215 4.293849 8 C py 244 -4.232140 9 C py
399 -4.110705 16 H s 128 -3.898413 5 C py
343 3.832943 13 O s 122 -3.324517 5 C s
Vector 263 Occ=0.000000D+00 E= 3.169051D+00
MO Center= 2.4D-01, 6.2D-01, 1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.846469 3 O s 45 3.801785 2 N py
213 2.906515 8 C s 242 -2.776967 9 C s
14 -2.377486 1 O s 249 -1.865397 9 C pz
343 -1.859504 13 O s 372 -1.681825 14 O s
43 -1.669352 2 N s 278 -1.660871 10 N pz
Vector 264 Occ=0.000000D+00 E= 3.200913D+00
MO Center= 7.1D-02, 6.6D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.600658 9 C dxy 260 -0.585575 9 C dyz
181 0.538191 7 C px 218 -0.531654 8 C px
152 -0.524339 6 C px 183 -0.508026 7 C pz
102 -0.502628 4 C px 220 0.500353 8 C pz
154 0.496024 6 C pz 123 0.492459 5 C px
Vector 265 Occ=0.000000D+00 E= 3.215708D+00
MO Center= 1.2D-01, 6.0D-01, 7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.529712 4 C dxy 109 -0.504609 4 C dyz
193 0.497496 7 C dxy 196 -0.461138 7 C dyz
112 -0.456419 4 C dxy 115 0.418002 4 C dyz
255 -0.409045 9 C dzz 250 0.386132 9 C dxx
221 -0.379010 8 C dxx 226 0.369513 8 C dzz
Vector 266 Occ=0.000000D+00 E= 3.264272D+00
MO Center= 2.6D-01, 8.9D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.558934 6 C px 154 -0.518758 6 C pz
164 0.399244 6 C dxy 98 -0.396617 4 C px
167 -0.394492 6 C dyz 148 -0.392228 6 C px
254 0.388931 9 C dyz 135 0.379344 5 C dxy
150 0.363914 6 C pz 170 -0.361564 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.267442D+00
MO Center= -3.6D-01, 3.2D-01, -4.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.300989 9 C s 213 -6.339856 8 C s
126 6.131680 5 C s 97 -5.803938 4 C s
43 5.535650 2 N s 184 5.214998 7 C s
72 -3.706763 3 O s 343 -3.324248 13 O s
244 3.305733 9 C py 14 -2.985583 1 O s
Vector 268 Occ=0.000000D+00 E= 3.317438D+00
MO Center= 6.5D-01, -1.2D+00, 8.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.070719 10 N s 304 -8.141163 11 O s
300 7.129594 11 O s 213 5.561685 8 C s
72 4.896801 3 O s 159 -4.769664 6 C s
339 4.485673 13 O s 68 -3.977402 3 O s
368 -3.554525 14 O s 343 -3.442538 13 O s
Vector 269 Occ=0.000000D+00 E= 3.361541D+00
MO Center= -1.4D-01, 1.1D-02, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.292132 2 N s 242 -10.232154 9 C s
14 -7.254126 1 O s 213 6.453666 8 C s
343 6.211610 13 O s 368 -6.020668 14 O s
97 5.545372 4 C s 10 4.742013 1 O s
244 -4.682903 9 C py 159 4.600903 6 C s
Vector 270 Occ=0.000000D+00 E= 3.383187D+00
MO Center= -1.4D+00, 7.6D-01, -1.5D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.352202 1 O s 72 -9.982753 3 O s
10 -9.904194 1 O s 45 -8.663842 2 N py
68 7.945504 3 O s 242 -4.120139 9 C s
213 4.074265 8 C s 368 -3.925279 14 O s
99 -2.860979 4 C py 126 2.815709 5 C s
Vector 271 Occ=0.000000D+00 E= 3.392474D+00
MO Center= 1.0D+00, -1.2D+00, 1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.334180 11 O s 300 -12.113134 11 O s
343 -10.516305 13 O s 339 7.662089 13 O s
278 -7.164441 10 N pz 276 -7.101949 10 N px
72 5.703289 3 O s 14 -5.559453 1 O s
45 5.237634 2 N py 368 -5.214237 14 O s
Vector 272 Occ=0.000000D+00 E= 3.412200D+00
MO Center= -5.2D-01, -3.3D-01, -5.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.666157 2 N s 72 -7.688092 3 O s
343 -7.359008 13 O s 68 6.154514 3 O s
339 5.621492 13 O s 275 4.819948 10 N s
97 4.636176 4 C s 368 4.137814 14 O s
188 3.388738 7 C s 126 -2.824244 5 C s
Vector 273 Occ=0.000000D+00 E= 3.423709D+00
MO Center= -3.0D-01, 2.8D-01, -3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.786410 9 C s 159 6.731771 6 C s
343 6.378032 13 O s 130 -6.104288 5 C s
339 -5.737905 13 O s 275 -5.623164 10 N s
101 -4.390767 4 C s 133 -3.581421 5 C pz
131 -3.552543 5 C px 14 -3.530350 1 O s
Vector 274 Occ=0.000000D+00 E= 3.438593D+00
MO Center= 1.5D-02, 5.6D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.385313 9 C s 39 -3.730395 2 N s
97 -3.346283 4 C s 130 3.244927 5 C s
343 3.106101 13 O s 133 3.074852 5 C pz
131 2.939003 5 C px 159 -2.874696 6 C s
188 -2.868046 7 C s 126 2.830794 5 C s
Vector 275 Occ=0.000000D+00 E= 3.440592D+00
MO Center= -1.6D-01, 6.9D-01, -2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.766128 4 C dxy 254 -0.742844 9 C dyz
251 0.737072 9 C dxy 135 0.582781 5 C dxy
257 -0.549335 9 C dxy 140 0.538116 5 C dxx
115 -0.533077 4 C dyz 133 -0.532031 5 C pz
260 0.526737 9 C dyz 130 -0.511722 5 C s
Vector 276 Occ=0.000000D+00 E= 3.461928D+00
MO Center= -1.5D-01, 7.0D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.581606 4 C s 43 -4.982268 2 N s
126 -4.257187 5 C s 242 -4.168287 9 C s
159 -4.126859 6 C s 130 3.851453 5 C s
72 3.335235 3 O s 93 -3.266497 4 C s
101 3.225101 4 C s 389 -3.064499 15 H s
Vector 277 Occ=0.000000D+00 E= 3.475448D+00
MO Center= 3.1D-01, 8.7D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.772877 7 C dxy 196 -0.733508 7 C dyz
199 -0.644229 7 C dxy 202 0.606998 7 C dyz
167 0.494507 6 C dyz 164 -0.483162 6 C dxy
243 0.482911 9 C px 214 -0.462414 8 C px
225 0.463759 8 C dyz 222 -0.459762 8 C dxy
Vector 278 Occ=0.000000D+00 E= 3.497886D+00
MO Center= 3.9D-01, 6.0D-01, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 0.537112 7 C dzz 203 -0.517552 7 C dzz
192 -0.507324 7 C dxx 43 0.496053 2 N s
187 -0.487774 7 C pz 250 -0.482212 9 C dxx
164 -0.470228 6 C dxy 198 0.470231 7 C dxx
255 0.467345 9 C dzz 216 0.442054 8 C pz
Vector 279 Occ=0.000000D+00 E= 3.500817D+00
MO Center= 4.0D-02, 9.4D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.562878 2 N s 97 -5.825110 4 C s
368 4.511432 14 O s 130 -3.922015 5 C s
159 3.927431 6 C s 14 -3.882084 1 O s
10 3.609120 1 O s 242 3.595123 9 C s
133 -3.374600 5 C pz 131 -3.262816 5 C px
Vector 280 Occ=0.000000D+00 E= 3.532245D+00
MO Center= 1.7D-01, 7.7D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.688426 5 C dxy 138 -0.649006 5 C dyz
144 0.496596 5 C dyz 141 -0.483072 5 C dxy
228 -0.483701 8 C dxy 192 -0.480178 7 C dxx
100 0.474221 4 C pz 202 -0.456141 7 C dyz
222 0.454643 8 C dxy 197 0.447466 7 C dzz
Vector 281 Occ=0.000000D+00 E= 3.534638D+00
MO Center= 3.0D-01, 3.0D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.455980 9 C s 155 -7.751197 6 C s
275 -5.841117 10 N s 368 4.238309 14 O s
339 -3.893752 13 O s 99 3.168706 4 C py
151 2.906693 6 C s 304 2.906648 11 O s
216 2.891417 8 C pz 229 2.886574 8 C dxz
Vector 282 Occ=0.000000D+00 E= 3.595713D+00
MO Center= -1.1D-01, 1.9D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.175035 9 C s 97 -7.857694 4 C s
213 -5.037114 8 C s 244 4.129818 9 C py
238 -3.407056 9 C s 100 -3.332973 4 C pz
155 -3.214837 6 C s 98 -2.972337 4 C px
126 2.834156 5 C s 72 2.441701 3 O s
Vector 283 Occ=0.000000D+00 E= 3.616819D+00
MO Center= 1.8D-01, 9.1D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.889773 8 C s 126 4.662065 5 C s
275 4.081359 10 N s 130 -3.892026 5 C s
271 3.214024 10 N s 188 3.067016 7 C s
43 -2.987129 2 N s 304 -2.984621 11 O s
372 -2.892616 14 O s 159 2.811998 6 C s
Vector 284 Occ=0.000000D+00 E= 3.632036D+00
MO Center= 5.0D-01, 8.3D-01, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.370302 6 C s 368 4.166349 14 O s
215 -3.853318 8 C py 186 -3.337514 7 C py
213 -3.237341 8 C s 126 -2.957842 5 C s
130 -2.751597 5 C s 129 -2.736695 5 C pz
14 -2.542862 1 O s 159 2.457155 6 C s
Vector 285 Occ=0.000000D+00 E= 3.660227D+00
MO Center= 5.0D-02, 3.0D-01, 2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.751834 4 C dxy 112 -0.748142 4 C dxy
115 0.745761 4 C dyz 109 -0.716760 4 C dyz
227 -0.647399 8 C dxx 232 0.629952 8 C dzz
221 0.591936 8 C dxx 226 -0.565923 8 C dzz
245 0.538403 9 C pz 199 -0.501762 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.669829D+00
MO Center= -2.6D-01, 6.5D-01, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.303303 5 C s 99 -6.984315 4 C py
213 -5.590888 8 C s 245 4.564978 9 C pz
243 4.352509 9 C px 39 -3.726693 2 N s
41 3.722462 2 N py 216 3.153872 8 C pz
214 2.978704 8 C px 98 -2.905315 4 C px
Vector 287 Occ=0.000000D+00 E= 3.684108D+00
MO Center= 9.1D-02, 4.9D-01, 5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.370749 4 C py 184 5.219661 7 C s
126 -5.127731 5 C s 186 -4.317736 7 C py
215 -4.045211 8 C py 214 -3.542764 8 C px
216 -3.381766 8 C pz 128 2.782967 5 C py
155 2.779191 6 C s 245 -2.656200 9 C pz
Vector 288 Occ=0.000000D+00 E= 3.704384D+00
MO Center= 7.6D-01, 4.2D-01, 7.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.701130 7 C s 275 -6.344010 10 N s
97 -4.773418 4 C s 213 4.232837 8 C s
159 3.875370 6 C s 214 -3.708747 8 C px
216 -3.619184 8 C pz 300 -3.607115 11 O s
304 3.593699 11 O s 215 -3.456977 8 C py
Vector 289 Occ=0.000000D+00 E= 3.706319D+00
MO Center= 2.7D-01, 9.0D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.836431 6 C dxy 167 -0.745422 6 C dyz
170 -0.663068 6 C dxy 115 0.604656 4 C dyz
193 0.593356 7 C dxy 173 0.579289 6 C dyz
112 -0.570083 4 C dxy 199 -0.562565 7 C dxy
109 -0.547606 4 C dyz 196 -0.540114 7 C dyz
Vector 290 Occ=0.000000D+00 E= 3.718598D+00
MO Center= 3.7D-01, 2.9D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.396926 8 C dxy 231 -1.216074 8 C dyz
222 -1.025187 8 C dxy 225 0.915970 8 C dyz
198 0.685030 7 C dxx 203 -0.630514 7 C dzz
141 -0.467443 5 C dxy 192 -0.452036 7 C dxx
276 -0.439305 10 N px 278 0.439588 10 N pz
Vector 291 Occ=0.000000D+00 E= 3.732787D+00
MO Center= -6.4D-02, 8.1D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.866401 9 C dxy 260 -0.739615 9 C dyz
251 -0.616190 9 C dxy 116 0.592173 4 C dzz
111 -0.562437 4 C dxx 254 0.539790 9 C dyz
163 0.500139 6 C dxx 110 -0.482277 4 C dzz
98 -0.477360 4 C px 168 -0.478811 6 C dzz
Vector 292 Occ=0.000000D+00 E= 3.760527D+00
MO Center= 4.8D-01, 6.5D-01, 4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.070720 4 C s 155 13.666051 6 C s
126 -13.218101 5 C s 242 -12.845190 9 C s
184 -12.215929 7 C s 213 11.881178 8 C s
244 -8.217868 9 C py 215 7.213968 8 C py
100 5.160656 4 C pz 98 4.648944 4 C px
Vector 293 Occ=0.000000D+00 E= 3.761160D+00
MO Center= -2.3D-02, 6.5D-01, -9.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.853586 4 C s 155 1.803443 6 C s
126 -1.737692 5 C s 242 -1.686105 9 C s
184 -1.606154 7 C s 213 1.556956 8 C s
244 -1.037601 9 C py 231 -0.998873 8 C dyz
98 0.990086 4 C px 257 -0.957821 9 C dxy
Vector 294 Occ=0.000000D+00 E= 3.811866D+00
MO Center= 5.8D-02, 6.0D-01, 4.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.891752 4 C s 126 -6.826692 5 C s
155 4.720053 6 C s 128 4.200678 5 C py
186 -2.876576 7 C py 98 2.721372 4 C px
242 -2.717591 9 C s 100 2.697314 4 C pz
157 -2.396718 6 C py 213 -2.221647 8 C s
Vector 295 Occ=0.000000D+00 E= 3.860657D+00
MO Center= 6.4D-01, 1.3D+00, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.501879 6 C s 184 -14.414352 7 C s
213 10.596780 8 C s 126 -8.714319 5 C s
215 6.654891 8 C py 242 -6.102281 9 C s
97 5.856807 4 C s 187 5.348531 7 C pz
185 5.150367 7 C px 157 -4.500646 6 C py
Vector 296 Occ=0.000000D+00 E= 3.870998D+00
MO Center= 9.3D-02, 5.2D-01, 4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.555243 7 C s 126 4.175597 5 C s
242 -4.060595 9 C s 399 3.333554 16 H s
115 2.651343 4 C dyz 112 2.610449 4 C dxy
258 -2.531929 9 C dxz 99 -2.462765 4 C py
41 2.366350 2 N py 275 -2.330207 10 N s
Vector 297 Occ=0.000000D+00 E= 3.873835D+00
MO Center= 3.6D-01, 6.6D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.249516 4 C dxy 199 -0.838227 7 C dxy
174 -0.768421 6 C dzz 202 0.734795 7 C dyz
115 -0.730655 4 C dyz 140 0.714461 5 C dxx
256 -0.656209 9 C dxx 106 -0.605305 4 C dxy
231 0.594677 8 C dyz 227 -0.582612 8 C dxx
Vector 298 Occ=0.000000D+00 E= 3.902578D+00
MO Center= 1.9D-01, -8.8D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.952142 10 N px 270 -0.894938 10 N pz
264 -0.713696 10 N px 218 -0.686661 8 C px
266 0.670566 10 N pz 220 0.643196 8 C pz
36 -0.614398 2 N px 276 0.617045 10 N px
38 0.577230 2 N pz 278 -0.576376 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.913104D+00
MO Center= 6.9D-02, 6.9D-01, 8.8D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.435362 9 C s 213 -5.546000 8 C s
155 -4.987341 6 C s 97 -4.223998 4 C s
184 3.482437 7 C s 99 3.197108 4 C py
144 -2.621805 5 C dyz 141 -2.435976 5 C dxy
186 2.368867 7 C py 202 -2.301735 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.928394D+00
MO Center= -8.7D-01, 2.7D-01, -9.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.987651 2 N px 38 -0.926696 2 N pz
32 -0.727191 2 N px 260 0.709542 9 C dyz
257 -0.688559 9 C dxy 34 0.683047 2 N pz
102 -0.657439 4 C px 104 0.624681 4 C pz
100 -0.605683 4 C pz 98 0.593940 4 C px
Vector 301 Occ=0.000000D+00 E= 3.967917D+00
MO Center= 4.1D-01, 4.9D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.134777 8 C s 184 -2.505957 7 C s
97 -2.335758 4 C s 201 -2.323003 7 C dyy
43 2.036411 2 N s 122 1.955255 5 C s
258 1.809449 9 C dxz 142 1.763640 5 C dxz
215 1.746195 8 C py 180 -1.653234 7 C s
Vector 302 Occ=0.000000D+00 E= 3.980040D+00
MO Center= 1.8D+00, -3.0D-02, 1.9D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.960360 7 C dxy 202 -0.915754 7 C dyz
324 -0.817739 12 H px 218 -0.792041 8 C px
326 0.772536 12 H pz 220 0.738176 8 C pz
189 0.592899 7 C px 191 -0.575251 7 C pz
327 0.543175 12 H px 231 -0.523377 8 C dyz
Vector 303 Occ=0.000000D+00 E= 4.059492D+00
MO Center= 8.2D-02, 8.2D-01, 9.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.543345 7 C s 213 -3.660999 8 C s
115 -3.196693 4 C dyz 242 3.037543 9 C s
155 -2.866912 6 C s 142 -2.761344 5 C dxz
112 -2.702915 4 C dxy 202 -2.522445 7 C dyz
97 -2.367971 4 C s 114 2.231881 4 C dyy
Vector 304 Occ=0.000000D+00 E= 4.110059D+00
MO Center= -7.1D-01, -1.3D+00, -6.3D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.837671 16 H px 404 -0.786292 16 H pz
405 -0.764510 16 H px 407 0.717948 16 H pz
257 -0.676355 9 C dxy 260 0.672028 9 C dyz
254 -0.589701 9 C dyz 251 0.585838 9 C dxy
218 -0.356673 8 C px 220 0.327032 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.128035D+00
MO Center= -5.4D-01, 2.5D+00, -8.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.351467 8 C s 97 1.310668 4 C s
126 -1.274947 5 C s 155 1.099188 6 C s
184 -1.017668 7 C s 242 -0.967366 9 C s
392 -0.867753 15 H px 257 -0.799765 9 C dxy
394 0.752748 15 H pz 395 0.752775 15 H px
Vector 306 Occ=0.000000D+00 E= 4.128764D+00
MO Center= -1.1D-01, 4.9D-01, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.369662 8 C s 97 8.267625 4 C s
126 -7.874336 5 C s 155 6.916829 6 C s
184 -6.437829 7 C s 242 -6.175562 9 C s
257 -3.987634 9 C dxy 201 3.890798 7 C dyy
209 -3.751730 8 C s 114 -3.696255 4 C dyy
Vector 307 Occ=0.000000D+00 E= 4.200367D+00
MO Center= 3.7D-01, 4.2D-01, 3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.198291 9 C s 213 -6.242816 8 C s
126 -3.263117 5 C s 216 3.269857 8 C pz
260 -3.154838 9 C dyz 257 -3.097782 9 C dxy
214 3.061107 8 C px 399 3.068235 16 H s
339 -2.775140 13 O s 122 2.547738 5 C s
Vector 308 Occ=0.000000D+00 E= 4.217028D+00
MO Center= -2.3D-02, 9.0D-02, -3.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.615861 7 C s 213 -5.283247 8 C s
231 3.005137 8 C dyz 186 -2.601750 7 C py
113 2.555718 4 C dxz 228 2.537921 8 C dxy
214 -2.497364 8 C px 216 -2.473932 8 C pz
126 -2.425405 5 C s 273 2.130409 10 N py
Vector 309 Occ=0.000000D+00 E= 4.227180D+00
MO Center= 1.0D-01, 1.1D+00, 1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.744886 9 C s 389 -5.146337 15 H s
97 -4.408777 4 C s 99 4.052358 4 C py
144 -3.952015 5 C dyz 143 3.601794 5 C dyy
141 -3.189830 5 C dxy 122 2.882608 5 C s
126 -2.849334 5 C s 244 2.382811 9 C py
Vector 310 Occ=0.000000D+00 E= 4.303106D+00
MO Center= 4.7D-01, 4.5D-01, 4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.031290 9 C s 399 5.306301 16 H s
238 -5.055325 9 C s 155 -4.862936 6 C s
259 -4.706830 9 C dyy 151 3.382404 6 C s
122 -3.330250 5 C s 97 -2.941500 4 C s
201 -2.887127 7 C dyy 113 2.757376 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.342488D+00
MO Center= 8.0D-02, 8.9D-02, 7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.717641 8 C s 155 -4.686417 6 C s
271 -2.694601 10 N s 99 2.676008 4 C py
245 -2.257334 9 C pz 243 -1.968216 9 C px
126 1.896108 5 C s 244 1.685726 9 C py
127 1.675181 5 C px 129 1.672628 5 C pz
Vector 312 Occ=0.000000D+00 E= 4.356802D+00
MO Center= -4.4D-01, 1.0D+00, -5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.950741 4 C s 242 -5.517673 9 C s
184 3.709955 7 C s 155 -3.063394 6 C s
126 -2.805264 5 C s 201 -2.080949 7 C dyy
93 -1.739421 4 C s 128 1.642880 5 C py
127 1.621702 5 C px 151 1.619984 6 C s
Vector 313 Occ=0.000000D+00 E= 4.387010D+00
MO Center= 1.0D+00, -5.8D-02, 1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.743913 16 H s 238 3.568865 9 C s
259 3.455300 9 C dyy 322 3.214345 12 H s
180 2.892975 7 C s 275 2.876457 10 N s
372 -2.531712 14 O s 304 -2.454996 11 O s
184 -2.312204 7 C s 201 2.285673 7 C dyy
Vector 314 Occ=0.000000D+00 E= 4.404831D+00
MO Center= 4.2D-01, 2.4D-02, 4.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.575304 9 C s 97 -3.189081 4 C s
155 3.102903 6 C s 213 -3.061069 8 C s
99 2.947592 4 C py 186 -2.883807 7 C py
126 -2.199077 5 C s 231 -2.157102 8 C dyz
322 -1.877344 12 H s 228 -1.777956 8 C dxy
Vector 315 Occ=0.000000D+00 E= 4.455027D+00
MO Center= 6.9D-01, 4.8D-01, 6.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.636238 5 C s 97 4.221281 4 C s
155 3.568254 6 C s 114 -2.730032 4 C dyy
184 -2.405100 7 C s 151 -1.988892 6 C s
113 1.796857 4 C dxz 244 -1.747007 9 C py
202 -1.679190 7 C dyz 199 -1.510813 7 C dxy
Vector 316 Occ=0.000000D+00 E= 4.511566D+00
MO Center= 7.2D-01, 3.6D-01, 7.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.584133 4 C s 213 -3.142198 8 C s
368 2.849818 14 O s 114 -2.779572 4 C dyy
159 -2.451875 6 C s 130 2.310941 5 C s
187 -2.161245 7 C pz 185 -2.134046 7 C px
113 2.113647 4 C dxz 128 1.958988 5 C py
Vector 317 Occ=0.000000D+00 E= 4.550049D+00
MO Center= -7.4D-02, -1.7D-02, -7.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.617318 5 C s 159 -3.519380 6 C s
155 3.068463 6 C s 101 2.625834 4 C s
133 2.474744 5 C pz 188 -2.394781 7 C s
190 -2.406085 7 C py 131 2.357267 5 C px
103 2.229362 4 C py 242 -2.057145 9 C s
Vector 318 Occ=0.000000D+00 E= 4.600999D+00
MO Center= -7.0D-01, 3.6D-01, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.066755 4 C py 215 -4.988481 8 C py
244 4.658145 9 C py 186 -4.457233 7 C py
242 4.236369 9 C s 97 -3.620380 4 C s
245 -3.378667 9 C pz 213 -2.853493 8 C s
243 -2.751879 9 C px 127 2.630859 5 C px
Vector 319 Occ=0.000000D+00 E= 4.633617D+00
MO Center= 2.2D-01, -2.7D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.601526 8 C s 99 5.312318 4 C py
231 -5.222392 8 C dyz 260 -5.052228 9 C dyz
257 -4.982298 9 C dxy 228 -4.893373 8 C dxy
126 -4.151245 5 C s 114 -4.081828 4 C dyy
245 -4.044685 9 C pz 186 -4.014763 7 C py
Vector 320 Occ=0.000000D+00 E= 4.764025D+00
MO Center= 1.1D-01, 3.2D-01, 9.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.342173 7 C s 97 -3.064834 4 C s
126 -2.977052 5 C s 389 2.846369 15 H s
368 -2.513533 14 O s 200 2.366589 7 C dxz
93 2.091212 4 C s 143 -1.886643 5 C dyy
130 -1.860862 5 C s 39 1.777121 2 N s
Vector 321 Occ=0.000000D+00 E= 4.833178D+00
MO Center= -3.0D-01, -2.6D-01, -2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.698405 16 H s 259 -4.154536 9 C dyy
242 -2.956166 9 C s 230 2.893640 8 C dyy
257 -2.828222 9 C dxy 238 -2.711486 9 C s
209 2.578505 8 C s 93 2.489442 4 C s
113 2.345042 4 C dxz 260 -2.225384 9 C dyz
Vector 322 Occ=0.000000D+00 E= 4.856327D+00
MO Center= -2.8D-01, 4.3D-01, -3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.186224 6 C s 242 -3.807717 9 C s
389 -3.361288 15 H s 271 3.021190 10 N s
39 2.234153 2 N s 151 -2.232726 6 C s
144 -2.010811 5 C dyz 257 -1.957274 9 C dxy
143 1.919918 5 C dyy 184 -1.927896 7 C s
Vector 323 Occ=0.000000D+00 E= 4.934472D+00
MO Center= 4.8D-01, -1.3D+00, 6.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.843990 10 N dxx 284 -0.800375 10 N dzz
285 -0.795863 10 N dxx 290 0.747293 10 N dzz
283 -0.526856 10 N dyz 289 0.526914 10 N dyz
48 0.473801 2 N dxy 227 0.459201 8 C dxx
54 -0.440529 2 N dxy 232 -0.425369 8 C dzz
Vector 324 Occ=0.000000D+00 E= 4.942588D+00
MO Center= -2.2D-01, -1.4D-01, -2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.841478 2 N s 271 -3.762220 10 N s
213 2.548556 8 C s 273 -1.972256 10 N py
126 -1.820107 5 C s 230 1.575504 8 C dyy
114 -1.381248 4 C dyy 231 -1.358758 8 C dyz
300 1.364986 11 O s 97 -1.335965 4 C s
Vector 325 Occ=0.000000D+00 E= 4.946364D+00
MO Center= -1.1D+00, 1.9D-02, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.211052 2 N dxy 54 -1.171257 2 N dxy
51 -1.110633 2 N dyz 57 1.076740 2 N dyz
112 0.779813 4 C dxy 115 -0.744930 4 C dyz
280 -0.660635 10 N dxy 283 0.654716 10 N dyz
289 -0.586041 10 N dyz 286 0.582835 10 N dxy
Vector 326 Occ=0.000000D+00 E= 4.964197D+00
MO Center= -3.9D-02, -9.1D-01, 4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.083853 10 N dxy 283 -0.961388 10 N dyz
286 -0.964308 10 N dxy 289 0.858472 10 N dyz
51 -0.603263 2 N dyz 57 0.580789 2 N dyz
48 0.558319 2 N dxy 54 -0.546701 2 N dxy
228 -0.535404 8 C dxy 231 0.477305 8 C dyz
Vector 327 Occ=0.000000D+00 E= 4.974009D+00
MO Center= -1.0D+00, -4.6D-02, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.847205 2 N dxx 52 -0.842892 2 N dzz
53 -0.739500 2 N dxx 58 0.734820 2 N dzz
280 -0.548135 10 N dxy 286 0.477438 10 N dxy
283 0.445159 10 N dyz 284 -0.413409 10 N dzz
116 0.396483 4 C dzz 111 -0.392136 4 C dxx
Vector 328 Occ=0.000000D+00 E= 5.104371D+00
MO Center= 9.9D-01, -1.8D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.864743 11 O px 299 -0.812033 11 O pz
293 -0.706465 11 O px 295 0.663707 11 O pz
301 -0.565878 11 O px 336 -0.566778 13 O px
303 0.530853 11 O pz 338 0.530754 13 O pz
332 0.468213 13 O px 334 -0.438338 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.126647D+00
MO Center= -7.9D-01, -4.5D-01, -7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.638945 3 O px 67 -0.600079 3 O pz
297 -0.602854 11 O px 7 -0.570709 1 O px
299 0.566346 11 O pz 9 0.536198 1 O pz
61 -0.524110 3 O px 63 0.492250 3 O pz
293 0.485390 11 O px 3 0.469024 1 O px
Vector 330 Occ=0.000000D+00 E= 5.130080D+00
MO Center= -1.5D-01, -1.5D+00, -1.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.868133 13 O px 338 -0.815823 13 O pz
332 -0.702366 13 O px 334 0.660172 13 O pz
340 -0.624273 13 O px 342 0.587566 13 O pz
276 -0.569080 10 N px 7 -0.539212 1 O px
278 0.531498 10 N pz 9 0.506495 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.139920D+00
MO Center= -2.0D+00, 4.3D-01, -2.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.812189 3 O px 67 -0.765252 3 O pz
7 0.735954 1 O px 44 -0.714337 2 N px
9 -0.690879 1 O pz 46 0.668971 2 N pz
61 -0.655322 3 O px 63 0.617370 3 O pz
69 -0.600702 3 O px 3 -0.593041 1 O px
Vector 332 Occ=0.000000D+00 E= 5.151985D+00
MO Center= -3.4D-01, -7.2D-01, -3.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.825658 9 C s 257 2.802738 9 C dxy
231 2.750215 8 C dyz 184 2.635275 7 C s
260 2.640944 9 C dyz 155 -2.571490 6 C s
228 2.555987 8 C dxy 130 2.490739 5 C s
159 -2.370208 6 C s 399 -2.375843 16 H s
Vector 333 Occ=0.000000D+00 E= 5.161228D+00
MO Center= -8.3D-01, 1.6D+00, -1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.546620 5 C pz 131 2.332614 5 C px
159 -2.278658 6 C s 188 -1.751650 7 C s
101 1.640194 4 C s 271 1.613809 10 N s
126 -1.572028 5 C s 390 1.509621 15 H s
99 1.463126 4 C py 72 1.435890 3 O s
Vector 334 Occ=0.000000D+00 E= 5.178424D+00
MO Center= 1.9D+00, 6.7D-01, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.131828 14 O px 367 -1.067418 14 O pz
189 -0.981302 7 C px 191 0.927997 7 C pz
361 -0.900950 14 O px 363 0.850092 14 O pz
369 -0.846449 14 O px 218 0.826761 8 C px
371 0.797509 14 O pz 220 -0.778789 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.226582D+00
MO Center= -2.0D-01, -1.1D+00, -1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.910310 13 O s 159 2.838100 6 C s
130 -2.620725 5 C s 101 -2.487712 4 C s
14 2.444105 1 O s 45 -2.409497 2 N py
249 2.118347 9 C pz 188 1.922883 7 C s
242 -1.888992 9 C s 184 -1.879044 7 C s
Vector 336 Occ=0.000000D+00 E= 5.229959D+00
MO Center= -1.1D+00, 1.3D-01, -1.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.085336 6 C s 130 -3.536878 5 C s
101 -3.349624 4 C s 45 -3.268433 2 N py
188 3.121578 7 C s 72 -3.061768 3 O s
131 -2.854614 5 C px 133 -2.778880 5 C pz
132 -2.713763 5 C py 14 2.541591 1 O s
Vector 337 Occ=0.000000D+00 E= 5.243166D+00
MO Center= 9.9D-01, -1.4D+00, 1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.235949 11 O s 275 -3.697507 10 N s
130 2.852973 5 C s 278 -2.670575 10 N pz
276 -2.485575 10 N px 249 -2.084456 9 C pz
101 2.022470 4 C s 162 1.966533 6 C pz
72 1.914805 3 O s 188 -1.923214 7 C s
Vector 338 Occ=0.000000D+00 E= 5.246929D+00
MO Center= -1.2D+00, -1.8D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.707922 2 N s 275 -3.584667 10 N s
72 -2.126181 3 O s 343 2.124518 13 O s
14 -2.093660 1 O s 219 -1.729949 8 C py
113 1.689527 4 C dxz 188 -1.444997 7 C s
104 1.301343 4 C pz 277 1.298389 10 N py
Vector 339 Occ=0.000000D+00 E= 5.336809D+00
MO Center= 1.9D-01, 6.1D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.966390 10 N s 182 -2.313325 7 C py
95 1.990707 4 C py 39 -1.829435 2 N s
186 -1.751484 7 C py 154 1.671237 6 C pz
115 1.598708 4 C dyz 125 1.556907 5 C pz
202 1.564223 7 C dyz 123 1.541281 5 C px
Vector 340 Occ=0.000000D+00 E= 5.373288D+00
MO Center= -5.7D-01, -4.8D-02, -6.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.275186 2 N s 242 -6.436489 9 C s
271 5.744406 10 N s 126 -5.460082 5 C s
155 4.592923 6 C s 184 -4.413195 7 C s
114 -4.022668 4 C dyy 97 3.866935 4 C s
213 3.351206 8 C s 93 -3.166740 4 C s
Vector 341 Occ=0.000000D+00 E= 5.499924D+00
MO Center= -2.5D-01, -4.9D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.474127 10 N s 39 -7.578208 2 N s
215 4.846657 8 C py 184 -2.902043 7 C s
126 2.707742 5 C s 98 -2.649150 4 C px
100 -2.624875 4 C pz 209 -2.351813 8 C s
267 -2.278065 10 N s 93 2.180342 4 C s
Vector 342 Occ=0.000000D+00 E= 5.600134D+00
MO Center= 3.6D-01, -1.1D+00, 4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.554820 10 N dyz 286 -2.376829 10 N dxy
215 2.353896 8 C py 273 1.796897 10 N py
184 -1.764550 7 C s 229 1.603778 8 C dxz
230 -1.575338 8 C dyy 213 1.382209 8 C s
242 -1.333276 9 C s 114 1.275546 4 C dyy
Vector 343 Occ=0.000000D+00 E= 5.640381D+00
MO Center= -6.7D-01, 6.8D-02, -7.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.297112 4 C dyz 230 -1.963794 8 C dyy
126 1.946348 5 C s 112 1.876072 4 C dxy
184 -1.835870 7 C s 229 1.685297 8 C dxz
97 -1.609948 4 C s 42 -1.590059 2 N pz
242 1.595770 9 C s 113 1.516212 4 C dxz
Vector 344 Occ=0.000000D+00 E= 5.678105D+00
MO Center= -4.4D-01, -8.2D-01, -3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.431843 8 C py 273 2.023702 10 N py
228 1.791379 8 C dxy 231 1.788612 8 C dyz
287 -1.718220 10 N dxz 57 -1.684609 2 N dyz
112 -1.610946 4 C dxy 288 1.597615 10 N dyy
115 -1.472609 4 C dyz 100 -1.374002 4 C pz
Vector 345 Occ=0.000000D+00 E= 5.774075D+00
MO Center= -6.3D-01, -1.1D-01, -6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.999286 4 C dyz 112 3.879250 4 C dxy
242 -3.448601 9 C s 57 2.993989 2 N dyz
54 2.834037 2 N dxy 259 2.797777 9 C dyy
238 2.695627 9 C s 257 2.664781 9 C dxy
228 2.633714 8 C dxy 231 2.622470 8 C dyz
Vector 346 Occ=0.000000D+00 E= 5.952256D+00
MO Center= 1.6D+00, 2.8D-01, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.433293 6 C s 186 -2.429331 7 C py
229 2.218691 8 C dxz 130 -1.996596 5 C s
216 -1.870639 8 C pz 214 -1.817370 8 C px
322 1.742811 12 H s 228 -1.667873 8 C dxy
231 -1.569686 8 C dyz 159 1.544974 6 C s
Vector 347 Occ=0.000000D+00 E= 6.269680D+00
MO Center= 1.5D+00, -2.3D-01, 1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.292140 8 C s 271 1.943883 10 N s
215 1.515466 8 C py 200 -1.447737 7 C dxz
184 -1.261919 7 C s 267 -1.195012 10 N s
130 1.147441 5 C s 367 -1.043842 14 O pz
155 1.001348 6 C s 201 0.985887 7 C dyy
Vector 348 Occ=0.000000D+00 E= 6.386324D+00
MO Center= 1.0D+00, -9.8D-01, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -2.672903 8 C dyz 201 2.576638 7 C dyy
228 -2.490160 8 C dxy 155 2.169056 6 C s
229 -1.791065 8 C dxz 184 -1.762461 7 C s
242 -1.714394 9 C s 97 1.648572 4 C s
213 1.492346 8 C s 287 1.409024 10 N dxz
Vector 349 Occ=0.000000D+00 E= 6.404909D+00
MO Center= -1.5D+00, 5.8D-01, -1.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.194809 4 C dyy 213 -2.527868 8 C s
56 -2.189573 2 N dyy 155 -2.173717 6 C s
184 2.106902 7 C s 126 2.036633 5 C s
122 -1.973114 5 C s 201 -1.962259 7 C dyy
238 -1.954912 9 C s 242 1.708711 9 C s
Vector 350 Occ=0.000000D+00 E= 6.501668D+00
MO Center= 1.1D-01, -1.5D+00, 2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.550635 7 C s 337 1.355370 13 O py
343 1.294877 13 O s 269 1.273937 10 N py
37 -1.235404 2 N py 214 -1.225979 8 C px
99 1.200982 4 C py 216 -1.192816 8 C pz
268 1.163061 10 N px 215 -1.154825 8 C py
Vector 351 Occ=0.000000D+00 E= 6.524438D+00
MO Center= -1.3D+00, -1.9D-01, -1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.143374 2 N py 99 -1.750418 4 C py
242 -1.666545 9 C s 41 1.511851 2 N py
57 -1.413159 2 N dyz 54 -1.355186 2 N dxy
238 -1.293321 9 C s 14 -1.285822 1 O s
66 1.275451 3 O py 72 1.232484 3 O s
Vector 352 Occ=0.000000D+00 E= 6.840691D+00
MO Center= 6.5D-01, -2.6D+00, 9.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.812887 13 O dzz 347 0.761548 13 O dxx
348 -0.646308 13 O dxy 351 0.467114 13 O dyz
312 -0.453568 11 O dyz 309 0.447168 11 O dxy
358 0.399259 13 O dzz 353 -0.373648 13 O dxx
354 0.322695 13 O dxy 357 -0.233876 13 O dyz
Vector 353 Occ=0.000000D+00 E= 6.846882D+00
MO Center= -2.2D+00, 7.1D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.685773 1 O dyz 77 -0.657739 3 O dxy
19 -0.622527 1 O dxy 18 -0.590274 1 O dxx
80 0.532654 3 O dyz 23 0.529469 1 O dzz
81 -0.502654 3 O dzz 76 0.447124 3 O dxx
28 -0.319689 1 O dyz 83 0.300966 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.857483D+00
MO Center= 1.1D+00, -1.3D+00, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.105655 11 O dxy 312 -1.033067 11 O dyz
315 -0.561966 11 O dxy 318 0.528002 11 O dyz
377 0.494006 14 O dxy 380 -0.468183 14 O dyz
348 0.430347 13 O dxy 351 -0.365397 13 O dyz
81 -0.263063 3 O dzz 76 0.253293 3 O dxx
Vector 355 Occ=0.000000D+00 E= 6.862869D+00
MO Center= -1.7D+00, 2.0D-01, -1.8D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.651097 3 O dzz 76 -0.620422 3 O dxx
18 -0.586101 1 O dxx 23 0.563186 1 O dzz
309 0.449247 11 O dxy 312 -0.419701 11 O dyz
77 0.397069 3 O dxy 87 -0.323543 3 O dzz
82 0.305826 3 O dxx 22 0.294056 1 O dyz
Vector 356 Occ=0.000000D+00 E= 6.949067D+00
MO Center= -1.4D+00, 6.2D-02, -1.5D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.238102 2 N s 97 -2.212366 4 C s
155 -1.335834 6 C s 213 -1.337015 8 C s
20 -1.279695 1 O dxz 242 1.161315 9 C s
275 1.104784 10 N s 126 0.937592 5 C s
349 -0.881685 13 O dxz 399 -0.820855 16 H s
Vector 357 Occ=0.000000D+00 E= 6.952561D+00
MO Center= -7.0D-01, -1.7D+00, -5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.364047 2 N s 349 1.222349 13 O dxz
275 -1.093825 10 N s 242 -1.059808 9 C s
78 -1.035973 3 O dxz 100 0.977290 4 C pz
215 -0.912837 8 C py 98 0.862905 4 C px
97 0.755201 4 C s 184 0.702805 7 C s
Vector 358 Occ=0.000000D+00 E= 6.985704D+00
MO Center= -1.8D+00, 5.8D-02, -1.9D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.104814 9 C s 213 -3.249618 8 C s
99 2.529797 4 C py 97 -2.386704 4 C s
41 -1.949540 2 N py 244 1.724711 9 C py
216 1.684588 8 C pz 214 1.582673 8 C px
10 1.190331 1 O s 78 -1.146765 3 O dxz
Vector 359 Occ=0.000000D+00 E= 7.016823D+00
MO Center= 1.3D+00, -2.0D+00, 1.6D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.853822 13 O dxy 351 -0.834730 13 O dyz
308 0.726819 11 O dxx 313 -0.728676 11 O dzz
354 -0.586414 13 O dxy 357 0.574179 13 O dyz
319 0.501361 11 O dzz 314 -0.498216 11 O dxx
377 -0.390947 14 O dxy 380 0.368156 14 O dyz
Vector 360 Occ=0.000000D+00 E= 7.040136D+00
MO Center= -2.2D+00, 6.6D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.838810 1 O dxy 80 -0.750822 3 O dyz
77 0.712940 3 O dxy 22 -0.704517 1 O dyz
25 -0.598811 1 O dxy 54 -0.567394 2 N dxy
86 0.537209 3 O dyz 57 0.530745 2 N dyz
83 -0.511931 3 O dxy 28 0.504565 1 O dyz
Vector 361 Occ=0.000000D+00 E= 7.056593D+00
MO Center= 1.2D+00, -2.0D+00, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 0.746389 13 O dyz 348 -0.710120 13 O dxy
308 0.650775 11 O dxx 313 -0.653483 11 O dzz
357 -0.496496 13 O dyz 347 -0.479530 13 O dxx
354 0.472085 13 O dxy 314 -0.444713 11 O dxx
319 0.443786 11 O dzz 377 0.432415 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.071769D+00
MO Center= 1.9D+00, 5.5D-01, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.939410 14 O dxx 381 -0.900293 14 O dzz
382 -0.618289 14 O dxx 387 0.593021 14 O dzz
380 -0.491641 14 O dyz 203 0.355524 7 C dzz
198 -0.344325 7 C dxx 377 0.344145 14 O dxy
386 0.311593 14 O dyz 369 0.303249 14 O px
Vector 363 Occ=0.000000D+00 E= 7.078184D+00
MO Center= -2.2D+00, 5.3D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.977082 3 O dxy 19 0.959623 1 O dxy
80 0.961075 3 O dyz 22 -0.863267 1 O dyz
83 0.668373 3 O dxy 86 -0.657263 3 O dyz
25 -0.653869 1 O dxy 28 0.588494 1 O dyz
40 -0.387751 2 N px 42 0.364045 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.091399D+00
MO Center= 1.8D+00, -5.2D-02, 1.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.137399 14 O dxy 380 -1.001932 14 O dyz
383 -0.748737 14 O dxy 386 0.659313 14 O dyz
309 -0.571216 11 O dxy 312 0.534752 11 O dyz
381 0.427820 14 O dzz 351 -0.416087 13 O dyz
348 0.412119 13 O dxy 315 0.363968 11 O dxy
Vector 365 Occ=0.000000D+00 E= 7.160773D+00
MO Center= 2.4D-01, -9.0D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.121327 9 C s 155 -1.733716 6 C s
97 -1.628054 4 C s 300 -1.003969 11 O s
126 0.985637 5 C s 186 0.924489 7 C py
275 -0.860157 10 N s 231 0.756004 8 C dyz
244 0.699121 9 C py 228 0.687926 8 C dxy
Vector 366 Occ=0.000000D+00 E= 7.179260D+00
MO Center= -9.7D-01, -1.4D-01, -1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.465977 9 C s 97 -1.913447 4 C s
126 1.748581 5 C s 155 -1.514743 6 C s
213 -1.308940 8 C s 216 1.098403 8 C pz
214 0.994137 8 C px 231 0.973567 8 C dyz
41 0.945021 2 N py 244 0.947306 9 C py
Vector 367 Occ=0.000000D+00 E= 7.201044D+00
MO Center= 1.4D+00, -1.9D+00, 1.7D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -1.358606 10 N s 184 1.283519 7 C s
215 -1.244517 8 C py 214 -1.055680 8 C px
242 -1.046525 9 C s 216 -1.002505 8 C pz
186 -0.958435 7 C py 310 -0.930942 11 O dxz
274 0.923454 10 N pz 272 0.881488 10 N px
Vector 368 Occ=0.000000D+00 E= 7.301658D+00
MO Center= -1.4D-01, -8.5D-01, -6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.075352 9 C s 271 1.973752 10 N s
39 1.959734 2 N s 215 1.775111 8 C py
275 1.692863 10 N s 184 -1.684003 7 C s
126 -1.537875 5 C s 273 1.461070 10 N py
155 1.440443 6 C s 100 1.426735 4 C pz
Vector 369 Occ=0.000000D+00 E= 7.341170D+00
MO Center= -7.7D-01, -4.5D-01, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.293370 2 N s 271 -3.662382 10 N s
215 -3.180979 8 C py 126 -2.335910 5 C s
98 2.163567 4 C px 100 2.157447 4 C pz
213 1.952061 8 C s 43 1.802014 2 N s
275 -1.764686 10 N s 42 1.693467 2 N pz
Vector 370 Occ=0.000000D+00 E= 7.459917D+00
MO Center= 1.3D+00, -5.5D-01, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.817429 14 O s 271 -3.659598 10 N s
155 -3.139796 6 C s 339 2.006817 13 O s
187 -1.847275 7 C pz 300 1.778454 11 O s
321 -1.781870 12 H s 186 1.736207 7 C py
370 -1.708401 14 O py 185 -1.584889 7 C px
Vector 371 Occ=0.000000D+00 E= 7.494290D+00
MO Center= 1.4D+00, -8.1D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.866760 14 O s 300 -2.631802 11 O s
187 -2.353870 7 C pz 215 -2.232655 8 C py
185 -2.164387 7 C px 155 -2.150676 6 C s
275 -2.090467 10 N s 273 -2.048190 10 N py
180 -1.993618 7 C s 242 1.952625 9 C s
Vector 372 Occ=0.000000D+00 E= 7.512932D+00
MO Center= -1.7D+00, 5.7D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.960801 3 O s 10 2.858692 1 O s
368 -2.802242 14 O s 43 2.722311 2 N s
242 -2.621796 9 C s 155 1.765246 6 C s
35 -1.579926 2 N s 70 1.585793 3 O py
12 -1.527381 1 O py 126 -1.530196 5 C s
Vector 373 Occ=0.000000D+00 E= 7.539254D+00
MO Center= 3.9D-01, -9.9D-01, 5.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.775948 11 O s 339 -3.296278 13 O s
68 2.748230 3 O s 214 2.715487 8 C px
216 2.706559 8 C pz 41 2.619343 2 N py
10 -2.463265 1 O s 99 -2.436378 4 C py
272 -2.419570 10 N px 274 -2.397664 10 N pz
Vector 374 Occ=0.000000D+00 E= 7.566326D+00
MO Center= -1.1D+00, -1.1D-01, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.454406 9 C s 41 -4.626504 2 N py
10 4.377186 1 O s 68 -4.256525 3 O s
99 4.037916 4 C py 300 2.943231 11 O s
339 -2.649931 13 O s 126 -2.436852 5 C s
216 2.187428 8 C pz 214 2.081168 8 C px
Vector 375 Occ=0.000000D+00 E= 7.622113D+00
MO Center= 1.6D+00, -5.3D-01, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.175508 13 O s 242 -3.294859 9 C s
216 -2.776972 8 C pz 300 -2.753908 11 O s
214 -2.701012 8 C px 273 2.551937 10 N py
186 -2.476278 7 C py 275 2.282171 10 N s
184 2.230069 7 C s 272 1.955709 10 N px
Vector 376 Occ=0.000000D+00 E= 7.701761D+00
MO Center= 2.0D+00, 4.5D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.524905 8 C py 372 -2.277293 14 O s
321 -2.240596 12 H s 186 2.041952 7 C py
328 -1.839228 12 H py 213 1.654523 8 C s
275 1.652068 10 N s 185 1.478601 7 C px
386 -1.398902 14 O dyz 187 1.373669 7 C pz
Vector 377 Occ=0.000000D+00 E= 8.739617D+00
MO Center= 2.5D-02, 5.5D-01, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.784673 9 C s 97 3.667553 4 C s
213 3.267933 8 C s 122 3.176068 5 C s
43 -2.891393 2 N s 93 2.676956 4 C s
151 2.531848 6 C s 180 2.502090 7 C s
209 2.498690 8 C s 242 2.252788 9 C s
Vector 378 Occ=0.000000D+00 E= 8.823608D+00
MO Center= 2.2D-01, 8.4D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.539328 6 C s 238 -3.954808 9 C s
184 3.306599 7 C s 213 -3.174610 8 C s
126 3.109901 5 C s 97 -2.736193 4 C s
122 2.183656 5 C s 180 1.992636 7 C s
163 -1.735593 6 C dxx 166 -1.730235 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.866264D+00
MO Center= 2.7D-01, 5.6D-01, 2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.991499 8 C s 209 3.633026 8 C s
97 -3.598444 4 C s 180 3.511936 7 C s
184 3.152171 7 C s 122 -3.128345 5 C s
93 -2.914471 4 C s 275 -2.705061 10 N s
43 2.465036 2 N s 221 -1.789192 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.044968D+00
MO Center= 6.7D-02, 7.2D-01, 2.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.463910 4 C s 184 5.195092 7 C s
155 -4.180916 6 C s 242 -3.754818 9 C s
93 3.366153 4 C s 151 -2.841530 6 C s
180 2.850569 7 C s 238 -2.416115 9 C s
43 -2.223735 2 N s 116 -2.025225 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.057412D+00
MO Center= 2.0D-01, 5.4D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.302872 8 C s 126 4.725571 5 C s
242 -4.541570 9 C s 184 -3.660179 7 C s
122 3.367784 5 C s 159 3.165273 6 C s
209 3.064687 8 C s 130 -2.488186 5 C s
275 -2.423802 10 N s 188 2.380839 7 C s
Vector 382 Occ=0.000000D+00 E= 9.187783D+00
MO Center= 1.3D-01, 1.0D+00, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.769849 6 C s 126 -7.013053 5 C s
97 6.959511 4 C s 242 -6.768279 9 C s
184 -6.450642 7 C s 213 6.270307 8 C s
151 3.095599 6 C s 122 -2.446617 5 C s
238 -2.339788 9 C s 130 2.110192 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282450D+01
MO Center= -4.6D-01, -5.4D-01, -4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.333481 2 N s 271 -5.206569 10 N s
35 4.873567 2 N s 267 -4.693020 10 N s
47 -2.329267 2 N dxx 52 -2.328966 2 N dzz
50 -2.304757 2 N dyy 279 2.249659 10 N dxx
282 2.252858 10 N dyy 284 2.249619 10 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284285D+01
MO Center= -3.8D-01, -6.2D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.517698 10 N s 39 5.113207 2 N s
267 4.791501 10 N s 35 4.706924 2 N s
279 -2.323589 10 N dxx 282 -2.319867 10 N dyy
284 -2.323534 10 N dzz 47 -2.257071 2 N dxx
52 -2.256721 2 N dzz 50 -2.238083 2 N dyy
Vector 385 Occ=0.000000D+00 E= 1.789280D+01
MO Center= 1.4D+00, -1.6D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.377070 10 N s 296 5.173910 11 O s
300 4.901358 11 O s 304 -4.453300 11 O s
335 4.228543 13 O s 339 3.952799 13 O s
364 -3.471949 14 O s 159 -3.357042 6 C s
368 -3.134369 14 O s 343 -2.955124 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794200D+01
MO Center= -1.6D+00, 5.7D-01, -1.8D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.111784 2 N s 64 4.997140 3 O s
68 4.926560 3 O s 6 4.889234 1 O s
10 4.629649 1 O s 159 4.490140 6 C s
14 -4.382088 1 O s 72 -4.301166 3 O s
130 -3.942904 5 C s 133 -3.474500 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.796115D+01
MO Center= 1.1D+00, -8.9D-02, 1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.878559 14 O s 368 5.745324 14 O s
275 4.504702 10 N s 339 3.503793 13 O s
335 3.465864 13 O s 343 -3.335979 13 O s
43 3.133420 2 N s 376 -2.608876 14 O dxx
381 -2.607802 14 O dzz 379 -2.592274 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812472D+01
MO Center= -2.0D+00, 4.2D-01, -2.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.232862 1 O s 72 -7.063963 3 O s
68 5.862355 3 O s 10 -5.830801 1 O s
45 -5.690312 2 N py 6 -5.056808 1 O s
64 5.060107 3 O s 18 2.281484 1 O dxx
21 2.283300 1 O dyy 23 2.282374 1 O dzz
Vector 389 Occ=0.000000D+00 E= 1.814949D+01
MO Center= 1.0D+00, -2.0D+00, 1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.931829 11 O s 343 -7.182442 13 O s
300 -6.346265 11 O s 339 5.829887 13 O s
296 -5.020544 11 O s 335 4.716048 13 O s
276 -3.959176 10 N px 278 -3.956872 10 N pz
277 -2.704337 10 N py 130 2.477926 5 C s
Vector 390 Occ=0.000000D+00 E= 3.500146D+01
MO Center= 2.6D-01, 1.2D+00, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.957945 6 C s 151 4.408656 6 C s
147 -3.098628 6 C s 242 2.975648 9 C s
213 2.950857 8 C s 122 2.856150 5 C s
97 2.818545 4 C s 238 2.705341 9 C s
43 -2.633087 2 N s 130 2.633554 5 C s
Vector 391 Occ=0.000000D+00 E= 3.591221D+01
MO Center= 1.2D-02, 1.1D+00, -9.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.829648 5 C s 155 -5.276521 6 C s
213 4.550683 8 C s 122 4.185566 5 C s
159 3.975820 6 C s 242 -3.403233 9 C s
118 -3.096144 5 C s 130 -3.037667 5 C s
188 2.904926 7 C s 101 -2.575035 4 C s
Vector 392 Occ=0.000000D+00 E= 3.605515D+01
MO Center= 3.6D-01, 9.8D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.773412 4 C s 184 5.199559 7 C s
126 -5.049752 5 C s 180 3.819049 7 C s
122 -3.015772 5 C s 176 -2.979161 7 C s
118 2.541841 5 C s 213 2.491476 8 C s
209 2.268763 8 C s 198 -2.068232 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.625271D+01
MO Center= 4.0D-01, 2.9D-01, 4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.641248 8 C s 184 6.511914 7 C s
238 -4.533832 9 C s 97 -3.499365 4 C s
151 3.211382 6 C s 180 3.129001 7 C s
176 -2.760486 7 C s 234 2.415000 9 C s
201 -2.284289 7 C dyy 203 -2.107841 7 C dzz
Vector 394 Occ=0.000000D+00 E= 3.635352D+01
MO Center= -2.7D-01, 2.2D-01, -3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.430515 4 C s 213 -5.895830 8 C s
93 4.402414 4 C s 43 -3.848754 2 N s
89 -3.644311 4 C s 209 -3.507460 8 C s
205 2.833078 8 C s 111 -2.725106 4 C dxx
116 -2.738613 4 C dzz 114 -2.701273 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.665055D+01
MO Center= 1.3D-01, 3.9D-01, 1.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.604946 7 C s 242 5.396420 9 C s
213 -5.294230 8 C s 238 4.738249 9 C s
155 -4.407209 6 C s 97 -3.747191 4 C s
126 3.755782 5 C s 151 -3.323753 6 C s
234 -2.940972 9 C s 180 2.416291 7 C s
Vector 396 Occ=0.000000D+00 E= 5.102397D+01
MO Center= -7.6D-01, -2.9D-01, -7.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.600487 2 N s 271 -4.990155 10 N s
35 4.294161 2 N s 31 -3.548059 2 N s
267 -3.341489 10 N s 263 2.761297 10 N s
53 -2.202404 2 N dxx 58 -2.200890 2 N dzz
30 2.089813 2 N s 47 -2.087293 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.123812D+01
MO Center= -7.8D-02, -8.8D-01, 1.1D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.785608 10 N s 39 5.232031 2 N s
267 4.253377 10 N s 263 -3.564301 10 N s
35 3.332084 2 N s 31 -2.771812 2 N s
285 -2.253698 10 N dxx 290 -2.256411 10 N dzz
288 -2.236482 10 N dyy 262 2.093399 10 N s
Vector 398 Occ=0.000000D+00 E= 6.762605D+01
MO Center= 1.2D+00, -1.8D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.539847 10 N s 300 5.001838 11 O s
304 -4.818924 11 O s 339 4.358928 13 O s
159 -4.178553 6 C s 343 -3.629009 13 O s
296 3.562642 11 O s 335 3.155673 13 O s
292 -2.994282 11 O s 331 -2.647878 13 O s
Vector 399 Occ=0.000000D+00 E= 6.777332D+01
MO Center= -1.8D+00, 6.1D-01, -2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.358067 2 N s 68 5.107138 3 O s
14 -4.906100 1 O s 10 4.878632 1 O s
72 -4.862719 3 O s 159 4.850690 6 C s
130 -4.563536 5 C s 133 -3.902022 5 C pz
101 -3.778906 4 C s 131 -3.789865 5 C px
Vector 400 Occ=0.000000D+00 E= 6.789250D+01
MO Center= 1.4D+00, 4.0D-02, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.347838 14 O s 275 4.494018 10 N s
364 4.370100 14 O s 343 -3.783912 13 O s
360 -3.715030 14 O s 339 3.471701 13 O s
43 2.478534 2 N s 335 2.301427 13 O s
359 2.304346 14 O s 382 -2.258598 14 O dxx
Vector 401 Occ=0.000000D+00 E= 6.841723D+01
MO Center= -2.1D+00, 5.0D-01, -2.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.349973 1 O s 72 -8.154117 3 O s
45 -6.691137 2 N py 68 6.184333 3 O s
10 -6.151809 1 O s 6 -3.562295 1 O s
64 3.560546 3 O s 2 3.080742 1 O s
60 -3.084927 3 O s 24 1.962094 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.862920D+01
MO Center= 1.2D+00, -2.0D+00, 1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.251657 11 O s 343 -8.158890 13 O s
300 -6.902861 11 O s 339 6.079699 13 O s
276 -4.616280 10 N px 278 -4.615319 10 N pz
296 -3.576894 11 O s 335 3.209994 13 O s
292 3.182218 11 O s 277 -3.133942 10 N py
center of mass
--------------
x = -0.01736598 y = -0.06951388 z = -0.01175328
moments of inertia (a.u.)
------------------
3064.631982507291 423.205771825984 -1465.227120272849
423.205771825984 2954.318437008899 589.004168797295
-1465.227120272849 589.004168797295 2789.527305028475
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.146832 0.369877 0.369877 -0.886586
1 0 1 0 -1.297637 2.013254 2.013254 -5.324145
1 0 0 1 -0.032538 0.197307 0.197307 -0.427152
2 2 0 0 -69.272077 -374.727624 -374.727624 680.183170
2 1 1 0 -1.336697 105.947716 105.947716 -213.232129
2 1 0 1 -14.332288 -379.061591 -379.061591 743.790893
2 0 2 0 -79.992375 -411.586844 -411.586844 743.181314
2 0 1 1 0.903361 149.433933 149.433933 -297.964505
2 0 0 2 -71.018687 -445.286536 -445.286536 819.554385
Line search:
step= 1.00 grad=-7.6D-04 hess= 3.5D-04 energy= -716.126953 mode=accept
new step= 1.00 predicted energy= -716.126953
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.15817208 1.70058850 -2.45850412
2 N 7.0000 -1.79733554 0.62522247 -1.97183035
3 O 8.0000 -2.24577083 -0.46562213 -2.34434758
4 C 6.0000 -0.79649251 0.65425383 -0.91003460
5 C 6.0000 -0.25438349 1.88691072 -0.44999526
6 C 6.0000 0.69635202 1.97920861 0.55233549
7 C 6.0000 1.09380975 0.74124377 1.09229461
8 C 6.0000 0.55878444 -0.50824796 0.64424393
9 C 6.0000 -0.39862048 -0.54408740 -0.37127300
10 N 7.0000 0.96124525 -1.78209942 1.19383853
11 O 8.0000 1.82041085 -1.79694588 2.10925827
12 H 1.0000 2.17551393 -0.18325897 2.32786859
13 O 8.0000 0.46875494 -2.82607360 0.76859327
14 O 8.0000 2.01972473 0.75173188 2.07326319
15 H 1.0000 -0.62863406 2.78171853 -0.93166089
16 H 1.0000 -0.79968842 -1.48285670 -0.70783511
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 763.2087739391
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.8865864453 -5.3241447569 -0.4271517917
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.18152E-07
Largest S eigenvalue : 8.72350E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.18D-07 1.22D-06 1.90D-06 5.42D-06 8.72D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 7558.2
Time prior to 1st pass: 7558.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1269535120 -1.48D+03 1.75D-06 8.45D-08 7591.9
d= 0,ls=0.0,diis 2 -716.1269534640 4.80D-08 1.22D-06 5.80D-07 7625.3
Total DFT energy = -716.126953463990
One electron energy = -2505.970089068650
Coulomb energy = 1117.178006476757
Exchange-Corr. energy = -90.543644811246
Nuclear repulsion energy = 763.208773939149
Numeric. integr. density = 93.999982083415
Total iterative time = 67.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905835D+01
MO Center= 1.8D+00, -1.8D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552701 11 O s 292 0.463224 11 O s
304 -0.058449 11 O s 300 0.047109 11 O s
275 0.036503 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905557D+01
MO Center= 4.7D-01, -2.8D+00, 7.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552695 13 O s 331 0.463244 13 O s
343 -0.054926 13 O s 339 0.045480 13 O s
275 0.036938 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904319D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552691 1 O s 2 0.463249 1 O s
14 -0.056504 1 O s 10 0.044403 1 O s
43 0.041177 2 N s 45 0.028964 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904164D+01
MO Center= -2.2D+00, -4.7D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552692 3 O s 60 0.463247 3 O s
72 -0.055483 3 O s 68 0.044934 3 O s
43 0.041113 2 N s 45 -0.028000 2 N py
159 0.025812 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903298D+01
MO Center= 2.0D+00, 7.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552704 14 O s 360 0.463218 14 O s
368 0.040766 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444789D+01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559277 10 N s 263 0.457670 10 N s
271 0.049855 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443477D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559272 2 N s 31 0.457691 2 N s
39 0.050912 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013232D+01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565242 7 C s 176 0.452777 7 C s
184 0.055636 7 C s 180 0.034302 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011833D+01
MO Center= 5.6D-01, -5.1D-01, 6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565165 8 C s 205 0.452512 8 C s
213 0.071077 8 C s 209 0.031792 8 C s
275 -0.026318 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010657D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565170 4 C s 89 0.452530 4 C s
97 0.074752 4 C s 43 -0.035620 2 N s
93 0.031017 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008313D+01
MO Center= -4.0D-01, -5.4D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565092 9 C s 234 0.452527 9 C s
238 0.045099 9 C s 155 0.026933 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005575D+01
MO Center= -2.5D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565174 5 C s 118 0.452838 5 C s
126 0.049064 5 C s 122 0.037611 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993216D+00
MO Center= 7.0D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565150 6 C s 147 0.453169 6 C s
151 0.040842 6 C s 155 0.036870 6 C s
242 0.027505 9 C s
Vector 14 Occ=2.000000D+00 E=-1.119957D+00
MO Center= 1.0D+00, -2.0D+00, 1.3D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386261 10 N s 335 0.274627 13 O s
296 0.258766 11 O s 271 0.165157 10 N s
339 0.165121 13 O s 300 0.149966 11 O s
263 -0.138333 10 N s 275 0.097025 10 N s
331 -0.094473 13 O s 262 -0.091562 10 N s
Vector 15 Occ=2.000000D+00 E=-1.107375D+00
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391220 2 N s 6 0.269203 1 O s
64 0.264410 3 O s 10 0.156600 1 O s
68 0.155791 3 O s 39 0.153040 2 N s
31 -0.139278 2 N s 43 0.100333 2 N s
2 -0.092267 1 O s 30 -0.092243 2 N s
Vector 16 Occ=2.000000D+00 E=-9.548641D-01
MO Center= 1.5D+00, -7.7D-01, 1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.348482 14 O s 335 -0.256583 13 O s
296 0.244057 11 O s 368 0.236339 14 O s
339 -0.200456 13 O s 300 0.192244 11 O s
360 -0.118231 14 O s 180 0.112900 7 C s
331 0.088212 13 O s 268 0.085950 10 N px
Vector 17 Occ=2.000000D+00 E=-9.338480D-01
MO Center= 1.5D+00, -7.0D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.362947 14 O s 296 -0.275690 11 O s
368 0.242929 14 O s 335 0.231773 13 O s
300 -0.209805 11 O s 339 0.177123 13 O s
360 -0.122669 14 O s 180 0.100113 7 C s
292 0.094306 11 O s 268 -0.093306 10 N px
Vector 18 Occ=2.000000D+00 E=-9.328638D-01
MO Center= -2.0D+00, 6.0D-01, -2.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.357227 3 O s 6 0.354706 1 O s
68 -0.265835 3 O s 10 0.261582 1 O s
37 0.206470 2 N py 33 0.144798 2 N py
60 0.122344 3 O s 2 -0.121257 1 O s
59 0.079244 3 O s 1 -0.078549 1 O s
Vector 19 Occ=2.000000D+00 E=-7.659028D-01
MO Center= -3.6D-02, -3.0D-02, -3.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.256627 8 C s 238 0.241591 9 C s
93 0.237366 4 C s 122 0.137084 5 C s
180 0.119308 7 C s 213 0.100388 8 C s
205 -0.096596 8 C s 242 0.093441 9 C s
234 -0.091496 9 C s 335 -0.089180 13 O s
Vector 20 Occ=2.000000D+00 E=-7.068091D-01
MO Center= -1.6D-01, -2.3D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.254493 4 C s 209 -0.230415 8 C s
267 -0.159091 10 N s 275 0.147957 10 N s
269 -0.134024 10 N py 43 -0.131801 2 N s
296 0.128452 11 O s 335 0.126711 13 O s
35 0.120760 2 N s 122 0.121186 5 C s
Vector 21 Occ=2.000000D+00 E=-6.427293D-01
MO Center= 1.1D-01, 8.0D-01, 3.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.257546 6 C s 180 0.220162 7 C s
122 0.201473 5 C s 35 -0.141067 2 N s
64 0.109575 3 O s 267 -0.105070 10 N s
68 0.097501 3 O s 147 -0.093913 6 C s
155 0.093790 6 C s 6 0.088318 1 O s
Vector 22 Occ=2.000000D+00 E=-5.965457D-01
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.323693 9 C s 267 -0.199126 10 N s
35 -0.154733 2 N s 296 0.143718 11 O s
122 -0.137850 5 C s 300 0.135631 11 O s
242 0.129245 9 C s 6 0.123597 1 O s
234 -0.118245 9 C s 10 0.110113 1 O s
Vector 23 Occ=2.000000D+00 E=-5.549611D-01
MO Center= 1.6D-01, 7.7D-01, 9.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.283638 7 C s 122 0.267234 5 C s
35 -0.180225 2 N s 126 0.129131 5 C s
64 0.126437 3 O s 68 0.123171 3 O s
364 0.112417 14 O s 267 0.107755 10 N s
184 -0.105299 7 C s 211 -0.103604 8 C py
Vector 24 Occ=2.000000D+00 E=-4.987017D-01
MO Center= 9.4D-01, -8.5D-01, 1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.223571 10 N s 300 -0.202838 11 O s
335 -0.194712 13 O s 339 -0.183851 13 O s
209 -0.166951 8 C s 296 -0.167616 11 O s
271 0.126824 10 N s 238 0.112057 9 C s
366 0.109651 14 O py 213 -0.105912 8 C s
Vector 25 Occ=2.000000D+00 E=-4.674916D-01
MO Center= -4.6D-01, 3.5D-01, -5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.213276 6 C s 35 0.194081 2 N s
68 -0.190774 3 O s 64 -0.179960 3 O s
93 -0.166060 4 C s 10 -0.158057 1 O s
6 -0.148472 1 O s 182 0.129803 7 C py
39 0.108901 2 N s 66 0.109305 3 O py
Vector 26 Occ=2.000000D+00 E=-4.500839D-01
MO Center= -1.1D-01, -3.3D-01, -8.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.148669 1 O s 300 0.149397 11 O s
296 0.136662 11 O s 6 0.132556 1 O s
68 0.128880 3 O s 269 0.122379 10 N py
35 -0.114367 2 N s 64 0.114082 3 O s
8 0.113106 1 O py 66 -0.112134 3 O py
Vector 27 Occ=2.000000D+00 E=-4.290226D-01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240265 10 N px 270 -0.225972 10 N pz
264 0.157348 10 N px 272 0.152820 10 N px
266 -0.147994 10 N pz 274 -0.143706 10 N pz
336 0.130879 13 O px 297 0.127172 11 O px
338 -0.122830 13 O pz 299 -0.119514 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.212374D-01
MO Center= 9.7D-02, 8.3D-01, 2.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.170983 1 O s 151 0.158000 6 C s
6 0.153215 1 O s 367 0.125886 14 O pz
366 -0.124362 14 O py 95 -0.116244 4 C py
8 0.111280 1 O py 365 0.107397 14 O px
321 0.103105 12 H s 37 -0.101751 2 N py
Vector 29 Occ=2.000000D+00 E=-4.169781D-01
MO Center= 3.3D-01, -1.7D+00, 5.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.261906 13 O s 335 0.211424 13 O s
337 -0.192691 13 O py 269 0.171120 10 N py
130 0.152596 5 C s 159 -0.139822 6 C s
300 -0.140389 11 O s 333 -0.135502 13 O py
341 -0.124576 13 O py 101 0.121933 4 C s
Vector 30 Occ=2.000000D+00 E=-4.157552D-01
MO Center= -1.8D+00, 5.9D-01, -2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.241988 2 N px 38 -0.228064 2 N pz
32 0.158528 2 N px 40 0.154581 2 N px
34 -0.149400 2 N pz 42 -0.145503 2 N pz
7 0.130805 1 O px 65 0.129508 3 O px
9 -0.122997 1 O pz 67 -0.121884 3 O pz
Vector 31 Occ=2.000000D+00 E=-4.003503D-01
MO Center= -5.4D-01, -3.2D-01, -5.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.182681 3 O s 37 0.160750 2 N py
66 -0.153124 3 O py 64 0.146415 3 O s
300 -0.138226 11 O s 93 -0.134640 4 C s
10 -0.127635 1 O s 296 -0.114887 11 O s
270 0.108776 10 N pz 62 -0.107647 3 O py
Vector 32 Occ=2.000000D+00 E=-3.897158D-01
MO Center= -7.7D-01, 6.8D-01, -8.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.158745 2 N py 93 0.143548 4 C s
10 -0.142664 1 O s 68 0.140763 3 O s
8 -0.132731 1 O py 389 -0.128455 15 H s
124 -0.118371 5 C py 64 0.112545 3 O s
122 -0.111486 5 C s 6 -0.107897 1 O s
Vector 33 Occ=2.000000D+00 E=-3.622883D-01
MO Center= 1.9D-01, 4.1D-02, 2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.130059 14 O s 241 0.129380 9 C pz
239 0.126148 9 C px 182 0.118303 7 C py
364 0.117405 14 O s 366 0.116840 14 O py
399 -0.111446 16 H s 130 -0.102232 5 C s
212 -0.100749 8 C pz 210 -0.099688 8 C px
Vector 34 Occ=2.000000D+00 E=-3.030070D-01
MO Center= -1.6D-01, 5.2D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.194525 4 C py 240 -0.189585 9 C py
124 -0.149382 5 C py 91 0.134694 4 C py
236 -0.134018 9 C py 399 0.128947 16 H s
180 0.117080 7 C s 398 0.113884 16 H s
99 0.113263 4 C py 244 -0.112206 9 C py
Vector 35 Occ=2.000000D+00 E=-2.916593D-01
MO Center= 1.2D+00, 4.9D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.198157 14 O px 367 -0.187214 14 O pz
369 0.172552 14 O px 371 -0.162957 14 O pz
181 0.152771 7 C px 183 -0.143859 7 C pz
361 0.135007 14 O px 363 -0.127550 14 O pz
177 0.099009 7 C px 179 -0.093218 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.690241D-01
MO Center= 1.0D+00, 8.0D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.193904 14 O py 368 0.168434 14 O s
365 0.155905 14 O px 370 0.146743 14 O py
367 0.145886 14 O pz 130 -0.139603 5 C s
362 0.135417 14 O py 369 0.129284 14 O px
371 0.122269 14 O pz 188 0.116825 7 C s
Vector 37 Occ=2.000000D+00 E=-2.550154D-01
MO Center= 5.2D-01, 6.8D-01, 4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.183670 11 O py 302 0.174739 11 O py
389 0.147673 15 H s 124 0.140565 5 C py
182 0.136124 7 C py 294 0.127769 11 O py
125 -0.112600 5 C pz 388 0.111104 15 H s
154 0.110357 6 C pz 366 -0.101796 14 O py
Vector 38 Occ=2.000000D+00 E=-2.354214D-01
MO Center= 3.9D-01, 8.9D-02, 4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.154855 14 O px 367 -0.146179 14 O pz
369 0.138262 14 O px 239 -0.133432 9 C px
94 -0.131859 4 C px 371 -0.130513 14 O pz
241 0.125182 9 C pz 96 0.123907 4 C pz
297 0.105436 11 O px 361 0.105781 14 O px
Vector 39 Occ=2.000000D+00 E=-2.144113D-01
MO Center= 1.1D+00, -1.9D+00, 1.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.219056 11 O px 336 -0.213071 13 O px
338 0.208812 13 O pz 299 -0.202585 11 O pz
301 0.202533 11 O px 340 -0.192302 13 O px
342 0.188985 13 O pz 303 -0.187656 11 O pz
293 0.150653 11 O px 332 -0.146155 13 O px
Vector 40 Occ=2.000000D+00 E=-2.140175D-01
MO Center= 5.0D-01, -1.4D+00, 6.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.203866 13 O py 341 0.177692 13 O py
298 0.172007 11 O py 302 0.161715 11 O py
338 -0.156029 13 O pz 342 -0.148917 13 O pz
333 0.142926 13 O py 336 -0.140669 13 O px
340 -0.135145 13 O px 275 -0.129833 10 N s
Vector 41 Occ=2.000000D+00 E=-2.020190D-01
MO Center= -1.5D+00, -1.1D-01, -1.6D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194548 2 N s 67 -0.192079 3 O pz
65 -0.176353 3 O px 71 -0.176319 3 O pz
9 -0.171955 1 O pz 7 -0.164657 1 O px
69 -0.160782 3 O px 13 -0.153026 1 O pz
11 -0.148102 1 O px 63 -0.135401 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.016190D-01
MO Center= -2.2D+00, 5.9D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232647 3 O px 7 0.225780 1 O px
67 0.218633 3 O pz 9 -0.212321 1 O pz
69 -0.211818 3 O px 11 0.204695 1 O px
71 0.199034 3 O pz 13 -0.192468 1 O pz
61 -0.159852 3 O px 3 0.155020 1 O px
Vector 43 Occ=2.000000D+00 E=-1.913897D-01
MO Center= 9.8D-01, -1.3D+00, 1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.311496 11 O py 302 0.300611 11 O py
294 0.216034 11 O py 338 0.176432 13 O pz
336 0.161171 13 O px 366 0.159508 14 O py
342 0.158355 13 O pz 340 0.143031 13 O px
248 0.125968 9 C py 370 0.125356 14 O py
Vector 44 Occ=2.000000D+00 E=-1.783550D-01
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.337084 6 C s 130 0.306556 5 C s
101 0.263913 4 C s 188 -0.259837 7 C s
133 0.251345 5 C pz 131 0.248086 5 C px
8 -0.212549 1 O py 66 -0.204406 3 O py
162 0.186261 6 C pz 12 -0.184306 1 O py
Vector 45 Occ=2.000000D+00 E=-1.475749D-01
MO Center= 1.2D-01, 3.1D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177070 8 C px 212 -0.166490 8 C pz
214 0.156908 8 C px 123 -0.148312 5 C px
216 -0.147615 8 C pz 125 0.139588 5 C pz
127 -0.118128 5 C px 206 0.115684 8 C px
129 0.111242 5 C pz 94 -0.110679 4 C px
Vector 46 Occ=2.000000D+00 E=-1.113781D-01
MO Center= 3.9D-01, 8.7D-01, 3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.141988 6 C px 365 -0.140837 14 O px
369 -0.136512 14 O px 154 -0.133498 6 C pz
367 0.132952 14 O pz 371 0.128784 14 O pz
239 -0.116347 9 C px 181 0.114804 7 C px
156 0.112339 6 C px 185 0.110649 7 C px
Vector 47 Occ=2.000000D+00 E=-4.756036D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.352809 6 C s 153 0.267058 6 C py
151 0.233127 6 C s 157 0.231388 6 C py
149 0.188635 6 C py 159 0.117948 6 C s
152 0.113429 6 C px 122 -0.104981 5 C s
372 -0.098244 14 O s 154 0.095290 6 C pz
Vector 48 Occ=0.000000D+00 E= 9.612906D-03
MO Center= 3.0D-01, -1.2D+00, 4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.244613 10 N px 274 -0.229881 10 N pz
268 0.213529 10 N px 270 -0.200744 10 N pz
340 -0.162433 13 O px 301 -0.160991 11 O px
342 0.152708 13 O pz 303 0.151367 11 O pz
336 -0.145506 13 O px 297 -0.144038 11 O px
Vector 49 Occ=0.000000D+00 E= 2.879133D-02
MO Center= -8.9D-01, 5.0D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238880 2 N px 42 -0.224622 2 N pz
36 0.205670 2 N px 38 -0.193463 2 N pz
69 -0.157196 3 O px 11 -0.153355 1 O px
185 0.149398 7 C px 71 0.147862 3 O pz
13 0.144204 1 O pz 65 -0.140458 3 O px
Vector 50 Occ=0.000000D+00 E= 1.052021D-01
MO Center= -5.7D-02, -1.1D+00, 4.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.470216 16 H s 248 3.410542 9 C py
275 -3.021287 10 N s 219 -2.672245 8 C py
43 -2.452616 2 N s 130 -1.797374 5 C s
247 1.745472 9 C px 391 1.718688 15 H s
104 -1.571234 4 C pz 102 -1.541743 4 C px
Vector 51 Occ=0.000000D+00 E= 1.174946D-01
MO Center= 5.7D-01, 1.7D+00, 4.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.690827 15 H s 132 -3.742663 5 C py
133 3.604605 5 C pz 131 3.059834 5 C px
323 -2.640752 12 H s 159 -2.576457 6 C s
191 2.258893 7 C pz 43 -2.026523 2 N s
189 1.995261 7 C px 104 -1.845501 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.240758D-01
MO Center= 1.2D-01, -9.7D-03, 1.3D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.661579 16 H s 159 5.014710 6 C s
391 -4.741304 15 H s 248 4.510419 9 C py
133 -4.401535 5 C pz 130 -4.037540 5 C s
131 -3.975532 5 C px 188 3.783424 7 C s
101 -3.524839 4 C s 190 3.117717 7 C py
Vector 53 Occ=0.000000D+00 E= 1.270292D-01
MO Center= 3.5D-01, 3.1D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.584855 8 C px 220 -0.551472 8 C pz
247 -0.449715 9 C px 249 0.429339 9 C pz
131 0.353167 5 C px 133 -0.333006 5 C pz
160 -0.327738 6 C px 162 0.305252 6 C pz
214 0.288378 8 C px 216 -0.271075 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.383838D-01
MO Center= -2.0D-01, 6.7D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.859878 4 C px 104 -0.788771 4 C pz
247 -0.545048 9 C px 249 0.498484 9 C pz
131 -0.426186 5 C px 133 0.387344 5 C pz
44 -0.314798 2 N px 98 0.304250 4 C px
46 0.292771 2 N pz 100 -0.283773 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.536752D-01
MO Center= -4.6D-02, -3.3D-01, -1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.344240 10 N s 43 6.923348 2 N s
130 -4.334488 5 C s 101 -3.724487 4 C s
219 3.689936 8 C py 401 3.483415 16 H s
246 -2.977895 9 C s 104 2.728599 4 C pz
102 2.594053 4 C px 217 -2.497681 8 C s
Vector 56 Occ=0.000000D+00 E= 1.565738D-01
MO Center= -3.5D-01, -2.5D-01, -3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.142464 4 C pz 43 4.928501 2 N s
159 4.691191 6 C s 102 4.542168 4 C px
219 -4.508946 8 C py 130 -4.207128 5 C s
275 -3.992385 10 N s 220 3.962578 8 C pz
101 -3.480719 4 C s 218 3.314605 8 C px
Vector 57 Occ=0.000000D+00 E= 1.693491D-01
MO Center= -8.8D-02, 2.8D-02, -9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.432241 9 C px 249 -0.392205 9 C pz
189 0.336557 7 C px 191 -0.309092 7 C pz
131 0.212345 5 C px 243 -0.197589 9 C px
245 0.188033 9 C pz 133 -0.155675 5 C pz
127 -0.126834 5 C px 104 -0.119080 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.742319D-01
MO Center= 1.2D+00, 8.3D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.303573 6 C s 130 -4.713903 5 C s
191 -3.515317 7 C pz 101 -3.403145 4 C s
103 -3.217993 4 C py 189 -3.070613 7 C px
14 -2.874241 1 O s 133 -2.842530 5 C pz
188 2.799028 7 C s 219 -2.801913 8 C py
Vector 59 Occ=0.000000D+00 E= 1.980491D-01
MO Center= 1.5D-01, 5.8D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.041208 8 C px 220 -0.926893 8 C pz
102 -0.714825 4 C px 104 0.645458 4 C pz
191 -0.525538 7 C pz 189 0.502066 7 C px
131 -0.462945 5 C px 276 -0.428667 10 N px
278 0.388464 10 N pz 44 0.381334 2 N px
Vector 60 Occ=0.000000D+00 E= 2.005343D-01
MO Center= 1.6D-01, 8.1D-01, 9.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.696486 5 C s 159 -9.441024 6 C s
101 8.558019 4 C s 275 6.430518 10 N s
190 -5.858969 7 C py 162 5.803051 6 C pz
160 5.422535 6 C px 188 -5.200489 7 C s
103 5.160707 4 C py 133 4.690604 5 C pz
Vector 61 Occ=0.000000D+00 E= 2.013229D-01
MO Center= 2.4D-01, 7.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.011276 9 C px 249 -0.939718 9 C pz
160 -0.524343 6 C px 189 -0.467251 7 C px
191 0.446375 7 C pz 162 0.413885 6 C pz
102 -0.341546 4 C px 104 0.338314 4 C pz
218 0.197999 8 C px 131 -0.183066 5 C px
Vector 62 Occ=0.000000D+00 E= 2.050006D-01
MO Center= -1.2D-01, 1.1D+00, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.380138 2 N s 130 -11.237447 5 C s
159 10.823414 6 C s 101 -8.616133 4 C s
188 7.690424 7 C s 162 -6.371867 6 C pz
131 -6.284197 5 C px 133 -6.258995 5 C pz
160 -5.841694 6 C px 103 -5.633989 4 C py
Vector 63 Occ=0.000000D+00 E= 2.124814D-01
MO Center= -2.5D-01, -8.6D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.784092 2 N s 275 -6.209480 10 N s
104 6.134391 4 C pz 159 5.835258 6 C s
102 5.354387 4 C px 220 5.199142 8 C pz
218 4.671911 8 C px 103 -4.594688 4 C py
249 -4.341876 9 C pz 133 -4.227711 5 C pz
Vector 64 Occ=0.000000D+00 E= 2.226556D-01
MO Center= -9.9D-01, -1.0D+00, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.485312 9 C py 401 7.329334 16 H s
275 -5.588351 10 N s 219 -5.088023 8 C py
14 3.242366 1 O s 43 -3.245953 2 N s
130 -3.166064 5 C s 246 -2.917752 9 C s
247 2.604222 9 C px 103 -2.549637 4 C py
Vector 65 Occ=0.000000D+00 E= 2.331554D-01
MO Center= -3.3D-01, 1.8D+00, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.417818 6 C s 133 -12.043249 5 C pz
131 -11.079401 5 C px 130 -10.587687 5 C s
188 10.617190 7 C s 101 -10.045097 4 C s
190 8.068484 7 C py 391 -8.080463 15 H s
162 -6.786974 6 C pz 160 -6.251563 6 C px
Vector 66 Occ=0.000000D+00 E= 2.414669D-01
MO Center= 5.2D-02, 8.2D-01, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.465985 4 C px 189 2.403468 7 C px
218 -2.389468 8 C px 104 -2.321343 4 C pz
191 -2.263440 7 C pz 220 2.248430 8 C pz
131 -1.798399 5 C px 133 1.697014 5 C pz
44 -0.574648 2 N px 46 0.540246 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.424731D-01
MO Center= 2.7D-01, 9.4D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.568283 10 N s 391 7.644842 15 H s
132 -7.579982 5 C py 133 6.327942 5 C pz
248 -5.964848 9 C py 219 5.541974 8 C py
131 5.273920 5 C px 103 4.819102 4 C py
159 -4.817292 6 C s 304 -4.600546 11 O s
Vector 68 Occ=0.000000D+00 E= 2.473945D-01
MO Center= 1.5D-01, 6.7D-01, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.783104 9 C px 249 -2.637026 9 C pz
218 -2.323293 8 C px 220 2.159652 8 C pz
102 -1.902193 4 C px 104 1.814128 4 C pz
160 1.210078 6 C px 162 -1.085768 6 C pz
276 0.379277 10 N px 189 0.348707 7 C px
Vector 69 Occ=0.000000D+00 E= 2.499680D-01
MO Center= 2.3D-01, 3.9D-01, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.415734 10 N s 159 -10.483217 6 C s
130 8.825650 5 C s 101 6.659944 4 C s
219 6.415881 8 C py 132 4.968368 5 C py
304 -4.772787 11 O s 220 -4.729845 8 C pz
188 -4.462013 7 C s 162 4.334419 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.552246D-01
MO Center= 6.8D-01, -4.6D-01, 7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.597994 11 O s 343 -6.490420 13 O s
276 -5.147380 10 N px 278 -5.166612 10 N pz
401 -4.339713 16 H s 188 3.340151 7 C s
277 -3.343077 10 N py 72 -3.236128 3 O s
162 -2.824277 6 C pz 242 -2.592829 9 C s
Vector 71 Occ=0.000000D+00 E= 2.628941D-01
MO Center= 2.0D-01, 8.6D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.706180 10 N s 43 11.567882 2 N s
219 9.482948 8 C py 130 -8.482301 5 C s
101 -6.381758 4 C s 188 6.206450 7 C s
133 -6.129862 5 C pz 161 6.107920 6 C py
131 -5.940194 5 C px 14 -5.744264 1 O s
Vector 72 Occ=0.000000D+00 E= 2.650709D-01
MO Center= 4.3D-01, 1.0D+00, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.986226 8 C px 189 -5.632801 7 C px
220 -5.588191 8 C pz 102 5.432285 4 C px
191 5.405926 7 C pz 104 -5.357897 4 C pz
247 -4.986272 9 C px 249 4.795458 9 C pz
131 -4.722177 5 C px 160 4.609561 6 C px
Vector 73 Occ=0.000000D+00 E= 2.668853D-01
MO Center= 1.6D-01, 2.5D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.672606 2 N s 104 7.463442 4 C pz
102 7.222140 4 C px 72 -5.937451 3 O s
248 -4.776115 9 C py 401 -4.370139 16 H s
275 4.190628 10 N s 101 -3.424504 4 C s
191 -3.331009 7 C pz 189 -3.171225 7 C px
Vector 74 Occ=0.000000D+00 E= 2.786657D-01
MO Center= -1.4D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.178127 8 C px 102 2.166669 4 C px
220 -1.718945 8 C pz 104 -1.678022 4 C pz
247 -1.526969 9 C px 249 1.155854 9 C pz
276 -1.059811 10 N px 44 -1.031390 2 N px
131 -1.003515 5 C px 46 0.913718 2 N pz
Vector 75 Occ=0.000000D+00 E= 2.801917D-01
MO Center= 8.7D-02, -2.6D-01, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.283295 8 C pz 249 -7.945993 9 C pz
218 7.540393 8 C px 247 -7.333134 9 C px
304 6.985168 11 O s 275 -6.181522 10 N s
104 5.950346 4 C pz 276 -5.655034 10 N px
278 -5.652016 10 N pz 159 5.298737 6 C s
Vector 76 Occ=0.000000D+00 E= 2.834126D-01
MO Center= -2.5D-01, 4.1D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.451501 5 C s 103 12.592988 4 C py
45 -9.824364 2 N py 275 -8.956409 10 N s
14 8.820201 1 O s 101 8.516159 4 C s
188 -8.119417 7 C s 159 -7.993117 6 C s
248 -8.005015 9 C py 43 -7.849739 2 N s
Vector 77 Occ=0.000000D+00 E= 2.901385D-01
MO Center= 9.6D-02, -3.2D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.382722 2 N s 133 -7.421692 5 C pz
131 -7.197025 5 C px 104 6.785076 4 C pz
72 -6.465476 3 O s 102 6.289378 4 C px
101 -6.041040 4 C s 159 5.724210 6 C s
130 -5.163045 5 C s 45 -4.814166 2 N py
Vector 78 Occ=0.000000D+00 E= 2.988900D-01
MO Center= -6.1D-01, 4.0D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.880466 11 O s 343 -5.554139 13 O s
276 -4.761681 10 N px 278 -4.766269 10 N pz
219 3.272522 8 C py 14 3.221888 1 O s
130 -3.182856 5 C s 277 -3.122195 10 N py
43 -3.053599 2 N s 190 -3.013492 7 C py
Vector 79 Occ=0.000000D+00 E= 3.079041D-01
MO Center= 2.7D-01, 2.9D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.959370 6 C s 130 -21.588653 5 C s
101 -17.558479 4 C s 43 16.771834 2 N s
188 16.377438 7 C s 162 -15.228682 6 C pz
131 -14.561150 5 C px 275 -14.540018 10 N s
133 -14.431750 5 C pz 160 -13.790270 6 C px
Vector 80 Occ=0.000000D+00 E= 3.100291D-01
MO Center= 1.4D-01, 1.1D+00, 5.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.619255 5 C px 162 2.417758 6 C pz
102 -1.852124 4 C px 160 -1.814730 6 C px
133 -1.779734 5 C pz 247 1.702793 9 C px
249 -1.694498 9 C pz 104 1.443986 4 C pz
218 -1.428407 8 C px 191 -1.300880 7 C pz
Vector 81 Occ=0.000000D+00 E= 3.178275D-01
MO Center= 7.5D-01, -3.8D-01, 8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.026245 10 N s 130 -13.913698 5 C s
219 12.457616 8 C py 162 -10.393283 6 C pz
188 9.775931 7 C s 160 -9.070056 6 C px
101 -8.890435 4 C s 304 -8.539654 11 O s
161 8.014444 6 C py 220 -7.150639 8 C pz
Vector 82 Occ=0.000000D+00 E= 3.210869D-01
MO Center= -3.5D-01, 1.1D+00, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.797008 6 C s 130 -26.372336 5 C s
188 25.415189 7 C s 101 -20.500636 4 C s
133 -17.480458 5 C pz 131 -17.346250 5 C px
162 -16.510689 6 C pz 43 -14.833773 2 N s
160 -14.837193 6 C px 190 13.526810 7 C py
Vector 83 Occ=0.000000D+00 E= 3.269457D-01
MO Center= -2.4D-02, -3.4D-01, 4.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.898013 11 O px 189 -0.871618 7 C px
102 0.857126 4 C px 307 -0.850512 11 O pz
191 0.838763 7 C pz 104 -0.746919 4 C pz
15 -0.653225 1 O px 17 0.606953 1 O pz
160 0.555701 6 C px 344 -0.464366 13 O px
Vector 84 Occ=0.000000D+00 E= 3.377565D-01
MO Center= -3.8D-01, -8.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.578362 4 C px 218 -3.425724 8 C px
104 -3.373325 4 C pz 220 3.227853 8 C pz
189 1.830740 7 C px 191 -1.734409 7 C pz
133 1.590905 5 C pz 131 -1.551681 5 C px
44 -1.356912 2 N px 46 1.247865 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.405606D-01
MO Center= -2.8D-01, 1.6D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.192456 5 C s 43 12.728957 2 N s
101 -10.523702 4 C s 159 9.528162 6 C s
190 9.550405 7 C py 162 -7.562692 6 C pz
160 -7.046585 6 C px 188 6.981845 7 C s
275 6.229115 10 N s 131 -4.674094 5 C px
Vector 86 Occ=0.000000D+00 E= 3.452617D-01
MO Center= 1.3D-01, 7.2D-01, 8.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 47.513794 5 C s 159 -46.627138 6 C s
188 -39.671338 7 C s 101 36.859284 4 C s
162 31.261490 6 C pz 131 30.877714 5 C px
133 30.500790 5 C pz 160 27.677724 6 C px
132 24.821358 5 C py 161 -19.521177 6 C py
Vector 87 Occ=0.000000D+00 E= 3.596071D-01
MO Center= 7.2D-01, -2.9D-01, 8.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.656171 5 C s 159 -14.372961 6 C s
188 -12.873210 7 C s 101 12.371570 4 C s
162 10.518103 6 C pz 133 9.795066 5 C pz
131 9.653000 5 C px 160 9.460598 6 C px
190 -9.140913 7 C py 275 -7.593633 10 N s
Vector 88 Occ=0.000000D+00 E= 3.708851D-01
MO Center= -5.2D-01, -3.6D-01, -5.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.779317 7 C px 191 -2.465173 7 C pz
160 -2.030357 6 C px 162 1.964222 6 C pz
247 -1.335305 9 C px 131 1.327627 5 C px
220 1.149580 8 C pz 133 -1.097429 5 C pz
73 1.088273 3 O px 75 -1.045319 3 O pz
Vector 89 Occ=0.000000D+00 E= 3.725912D-01
MO Center= -6.8D-02, -4.2D-01, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.369693 5 C s 249 -6.779848 9 C pz
247 -6.354821 9 C px 43 -5.855643 2 N s
101 5.440099 4 C s 401 -4.964242 16 H s
304 4.490276 11 O s 278 -3.940987 10 N pz
276 -3.784479 10 N px 190 -3.628997 7 C py
Vector 90 Occ=0.000000D+00 E= 3.773433D-01
MO Center= 9.1D-02, -5.6D-02, 9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.891608 6 C pz 130 7.199963 5 C s
160 7.126757 6 C px 304 6.450747 11 O s
159 -5.840960 6 C s 343 -5.856532 13 O s
132 5.624000 5 C py 189 -5.597857 7 C px
191 -5.524591 7 C pz 277 -5.517353 10 N py
Vector 91 Occ=0.000000D+00 E= 3.807704D-01
MO Center= -3.7D-01, 3.5D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.867610 5 C s 159 -24.970176 6 C s
101 21.378545 4 C s 188 -18.053241 7 C s
131 16.695393 5 C px 133 16.309873 5 C pz
132 15.385833 5 C py 162 15.019259 6 C pz
160 13.274353 6 C px 190 -12.396968 7 C py
Vector 92 Occ=0.000000D+00 E= 3.882987D-01
MO Center= -6.6D-01, 8.7D-03, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.371566 9 C py 130 -6.904061 5 C s
401 5.908424 16 H s 247 5.220150 9 C px
190 4.779266 7 C py 249 4.740321 9 C pz
219 -4.123160 8 C py 400 4.103282 16 H s
162 -4.076505 6 C pz 160 -3.856585 6 C px
Vector 93 Occ=0.000000D+00 E= 3.942643D-01
MO Center= 8.1D-01, -1.2D-01, 8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.554604 6 C s 130 20.538962 5 C s
101 17.203550 4 C s 188 -15.837502 7 C s
133 15.496233 5 C pz 131 15.128694 5 C px
162 11.977083 6 C pz 190 -12.002981 7 C py
160 10.719339 6 C px 103 8.425487 4 C py
Vector 94 Occ=0.000000D+00 E= 3.964764D-01
MO Center= 4.3D-01, -1.6D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.645792 10 N px 278 -2.592166 10 N pz
44 1.870219 2 N px 46 -1.763059 2 N pz
305 -1.537877 11 O px 307 1.442623 11 O pz
15 -1.239670 1 O px 17 1.160516 1 O pz
344 -0.995060 13 O px 346 0.947435 13 O pz
Vector 95 Occ=0.000000D+00 E= 4.017638D-01
MO Center= 1.8D-01, 6.9D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.667833 6 C s 130 -11.772002 5 C s
133 -11.513450 5 C pz 131 -10.767699 5 C px
101 -10.713205 4 C s 190 9.474918 7 C py
188 8.559811 7 C s 162 -7.086944 6 C pz
249 6.771236 9 C pz 45 -6.629918 2 N py
Vector 96 Occ=0.000000D+00 E= 4.070587D-01
MO Center= 1.1D-02, -9.5D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.891669 8 C px 220 -6.430755 8 C pz
276 -5.303955 10 N px 278 4.957490 10 N pz
189 -3.650621 7 C px 191 3.438663 7 C pz
44 3.390648 2 N px 46 -3.173672 2 N pz
102 -2.370813 4 C px 104 2.205325 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.080236D-01
MO Center= -1.6D-01, 6.2D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.475040 5 C s 159 -22.661638 6 C s
188 -17.961015 7 C s 103 17.064016 4 C py
133 16.527056 5 C pz 101 16.412016 4 C s
131 15.468735 5 C px 45 -11.913429 2 N py
162 10.985474 6 C pz 190 -10.231310 7 C py
Vector 98 Occ=0.000000D+00 E= 4.224280D-01
MO Center= 2.9D-01, 4.7D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.003613 5 C s 277 -7.096993 10 N py
159 -6.917854 6 C s 343 -6.601228 13 O s
219 6.424706 8 C py 190 -6.289062 7 C py
103 5.204145 4 C py 45 -5.175442 2 N py
162 5.039632 6 C pz 101 4.920865 4 C s
Vector 99 Occ=0.000000D+00 E= 4.310647D-01
MO Center= 4.6D-02, 3.1D-01, 4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 5.977007 4 C px 104 -5.644711 4 C pz
189 -5.207730 7 C px 191 4.908453 7 C pz
218 4.903163 8 C px 220 -4.765999 8 C pz
44 -4.447632 2 N px 247 -4.323462 9 C px
46 4.097528 2 N pz 249 4.020783 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.311321D-01
MO Center= 5.4D-01, -1.1D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.363885 5 C s 159 -11.729819 6 C s
101 9.580325 4 C s 190 -8.133314 7 C py
188 -7.560417 7 C s 131 7.451963 5 C px
133 7.163316 5 C pz 162 6.808019 6 C pz
132 6.394711 5 C py 219 6.060375 8 C py
Vector 101 Occ=0.000000D+00 E= 4.402487D-01
MO Center= -1.9D-01, -5.8D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.119212 6 C s 103 -12.742196 4 C py
248 11.744131 9 C py 133 -11.468376 5 C pz
130 -11.137251 5 C s 131 -10.659848 5 C px
188 10.320694 7 C s 220 10.048178 8 C pz
101 -9.514219 4 C s 218 8.862727 8 C px
Vector 102 Occ=0.000000D+00 E= 4.477918D-01
MO Center= -4.8D-02, 6.0D-02, -5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.638143 5 C s 159 -21.020054 6 C s
190 -16.821798 7 C py 101 16.444954 4 C s
131 14.652337 5 C px 133 14.633841 5 C pz
162 14.447069 6 C pz 188 -14.322611 7 C s
160 13.019752 6 C px 103 11.588262 4 C py
Vector 103 Occ=0.000000D+00 E= 4.560696D-01
MO Center= 3.6D-01, -1.3D-01, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.847523 6 C s 130 -23.311754 5 C s
101 -19.993823 4 C s 188 19.219259 7 C s
132 -18.367866 5 C py 162 -16.761395 6 C pz
131 -15.630818 5 C px 133 -14.898699 5 C pz
160 -14.869477 6 C px 161 10.156690 6 C py
Vector 104 Occ=0.000000D+00 E= 4.614590D-01
MO Center= 6.1D-01, 1.0D+00, 5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 6.144883 7 C py 45 5.958585 2 N py
372 -5.501836 14 O s 103 -5.173805 4 C py
132 4.709977 5 C py 161 -4.086021 6 C py
159 4.039981 6 C s 276 4.058240 10 N px
278 3.951978 10 N pz 43 3.876013 2 N s
Vector 105 Occ=0.000000D+00 E= 4.660832D-01
MO Center= -1.5D-01, -9.7D-01, -7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.331744 10 N s 219 7.381139 8 C py
304 -7.103439 11 O s 277 -6.846793 10 N py
159 -6.415011 6 C s 343 -5.664387 13 O s
213 5.562977 8 C s 14 5.490265 1 O s
104 -5.254684 4 C pz 103 5.194456 4 C py
Vector 106 Occ=0.000000D+00 E= 4.778872D-01
MO Center= -8.4D-01, 5.5D-01, -9.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.483035 6 C s 130 34.464326 5 C s
188 -29.053981 7 C s 101 27.063547 4 C s
133 27.146222 5 C pz 131 26.625450 5 C px
162 19.543095 6 C pz 160 17.374361 6 C px
190 -16.272881 7 C py 103 15.754449 4 C py
Vector 107 Occ=0.000000D+00 E= 4.974166D-01
MO Center= -6.2D-01, 3.7D-02, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.002727 2 N s 159 -8.806185 6 C s
72 -8.224014 3 O s 220 -6.719403 8 C pz
218 -5.951250 8 C px 191 5.789304 7 C pz
130 5.468822 5 C s 249 5.358046 9 C pz
278 5.247760 10 N pz 189 5.172244 7 C px
Vector 108 Occ=0.000000D+00 E= 5.043513D-01
MO Center= -1.0D-01, -5.1D-02, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.009769 2 N s 104 10.407228 4 C pz
102 9.306358 4 C px 219 -9.351241 8 C py
14 -9.107865 1 O s 248 8.461154 9 C py
46 -7.227842 2 N pz 44 -6.473278 2 N px
72 -6.362178 3 O s 278 -5.926979 10 N pz
Vector 109 Occ=0.000000D+00 E= 5.074987D-01
MO Center= -1.1D-01, -3.7D-01, -8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.867068 5 C s 159 -23.000799 6 C s
188 -22.562956 7 C s 133 20.356593 5 C pz
101 20.015264 4 C s 131 19.656258 5 C px
162 14.845700 6 C pz 160 13.084492 6 C px
190 -10.633847 7 C py 161 -9.757684 6 C py
Vector 110 Occ=0.000000D+00 E= 5.120053D-01
MO Center= 9.0D-01, 2.6D-01, 9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.478335 10 N s 219 10.915145 8 C py
248 -7.263322 9 C py 372 -6.552380 14 O s
43 -6.164672 2 N s 72 5.525795 3 O s
220 -5.046013 8 C pz 304 -4.334994 11 O s
191 4.053178 7 C pz 132 -3.843713 5 C py
Vector 111 Occ=0.000000D+00 E= 5.263744D-01
MO Center= -3.3D-01, 1.6D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.057608 6 C s 275 -16.703504 10 N s
130 -14.016821 5 C s 101 -11.913413 4 C s
43 11.749064 2 N s 188 11.109551 7 C s
343 10.120229 13 O s 133 -9.581516 5 C pz
131 -9.330318 5 C px 249 6.847653 9 C pz
Vector 112 Occ=0.000000D+00 E= 5.354753D-01
MO Center= 1.4D-01, -7.6D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 21.344437 10 N s 343 -11.213425 13 O s
43 -10.825652 2 N s 372 -10.052639 14 O s
219 9.433392 8 C py 304 -8.647303 11 O s
104 -8.049643 4 C pz 102 -7.207556 4 C px
322 7.106236 12 H s 242 6.449273 9 C s
Vector 113 Occ=0.000000D+00 E= 5.552009D-01
MO Center= 5.9D-01, 4.2D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.476579 6 C s 275 -15.790002 10 N s
130 -14.855691 5 C s 101 -11.069265 4 C s
188 10.519701 7 C s 184 10.205588 7 C s
131 -9.636359 5 C px 103 -9.578893 4 C py
133 -9.521600 5 C pz 162 -8.916327 6 C pz
Vector 114 Occ=0.000000D+00 E= 5.670903D-01
MO Center= -2.5D-01, 6.0D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.378622 2 N s 275 -11.480258 10 N s
188 -9.180868 7 C s 242 8.487387 9 C s
126 -7.594468 5 C s 72 -7.316949 3 O s
130 7.135533 5 C s 343 6.943898 13 O s
104 6.274086 4 C pz 102 6.168479 4 C px
Vector 115 Occ=0.000000D+00 E= 5.831398D-01
MO Center= -4.3D-01, 4.4D-02, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 21.638016 10 N s 43 21.277367 2 N s
130 -18.316393 5 C s 14 -17.349989 1 O s
101 -11.472664 4 C s 304 -11.216086 11 O s
188 10.330748 7 C s 159 9.841848 6 C s
242 -9.641545 9 C s 133 -9.539395 5 C pz
Vector 116 Occ=0.000000D+00 E= 5.878640D-01
MO Center= -2.8D-01, 3.3D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.352614 3 O s 14 -8.524034 1 O s
45 8.043540 2 N py 155 5.746519 6 C s
130 -5.146532 5 C s 159 4.930749 6 C s
343 4.598551 13 O s 188 4.013960 7 C s
43 -3.760076 2 N s 103 -3.427536 4 C py
Vector 117 Occ=0.000000D+00 E= 5.980137D-01
MO Center= -7.0D-01, 2.4D-01, -7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.147158 3 O s 159 -16.906878 6 C s
45 16.059199 2 N py 43 -14.561149 2 N s
188 -14.569905 7 C s 133 13.448111 5 C pz
131 13.321442 5 C px 101 12.653183 4 C s
130 10.815665 5 C s 14 -10.311223 1 O s
Vector 118 Occ=0.000000D+00 E= 6.171733D-01
MO Center= 8.1D-01, -1.3D+00, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.995596 11 O s 343 -26.304018 13 O s
130 22.966642 5 C s 159 -22.665702 6 C s
101 19.448145 4 C s 276 -19.014934 10 N px
278 -19.047848 10 N pz 162 18.151061 6 C pz
190 -17.219047 7 C py 131 16.349400 5 C px
Vector 119 Occ=0.000000D+00 E= 6.258196D-01
MO Center= 1.8D-01, 4.5D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.738331 4 C px 104 -1.648106 4 C pz
218 1.486584 8 C px 220 -1.436205 8 C pz
249 1.281151 9 C pz 247 -1.198623 9 C px
131 -0.988619 5 C px 44 -0.738680 2 N px
46 0.696476 2 N pz 133 0.673234 5 C pz
Vector 120 Occ=0.000000D+00 E= 6.357291D-01
MO Center= -3.4D-01, -6.0D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.358519 9 C px 102 2.182382 4 C px
249 1.979887 9 C pz 104 -1.912124 4 C pz
218 1.903655 8 C px 220 -1.646687 8 C pz
276 -1.251379 10 N px 133 1.166646 5 C pz
44 -1.149390 2 N px 46 1.058818 2 N pz
Vector 121 Occ=0.000000D+00 E= 6.391064D-01
MO Center= -6.3D-01, 9.0D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.687600 1 O s 45 -20.301709 2 N py
72 -15.158440 3 O s 275 12.811001 10 N s
304 -12.569453 11 O s 43 -10.641101 2 N s
249 10.137524 9 C pz 104 -9.139135 4 C pz
219 9.096397 8 C py 132 -9.006343 5 C py
Vector 122 Occ=0.000000D+00 E= 6.594697D-01
MO Center= -4.0D-01, -8.2D-02, -4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.611675 5 C s 159 10.302125 6 C s
97 -9.912301 4 C s 43 9.788770 2 N s
45 -9.297380 2 N py 101 -9.126789 4 C s
275 -8.514451 10 N s 132 -8.449744 5 C py
72 -7.851254 3 O s 188 7.850737 7 C s
Vector 123 Occ=0.000000D+00 E= 6.617197D-01
MO Center= -2.8D-01, 1.4D+00, -4.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.338980 2 N s 155 9.383488 6 C s
104 8.483020 4 C pz 102 7.847459 4 C px
97 -7.266309 4 C s 126 -6.624872 5 C s
72 -4.756180 3 O s 249 -4.742346 9 C pz
247 -4.239365 9 C px 220 4.078404 8 C pz
Vector 124 Occ=0.000000D+00 E= 6.647746D-01
MO Center= -2.4D-01, 1.6D+00, -4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.949604 5 C px 133 -0.926081 5 C pz
127 -0.821790 5 C px 44 0.765234 2 N px
129 0.730321 5 C pz 46 -0.688398 2 N pz
102 -0.661733 4 C px 104 0.625203 4 C pz
98 -0.486080 4 C px 100 0.470290 4 C pz
Vector 125 Occ=0.000000D+00 E= 6.736817D-01
MO Center= 5.0D-01, 1.4D-01, 7.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.146772 10 N s 155 10.638850 6 C s
184 -8.869845 7 C s 304 -8.287949 11 O s
213 -7.019039 8 C s 130 -6.220269 5 C s
219 5.082941 8 C py 278 4.875078 10 N pz
276 4.820507 10 N px 277 4.466897 10 N py
Vector 126 Occ=0.000000D+00 E= 6.738885D-01
MO Center= 6.9D-01, 2.4D-01, 5.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.242161 6 C s 275 3.125618 10 N s
304 -2.559577 11 O s 184 -2.507830 7 C s
130 -2.106174 5 C s 213 -2.013450 8 C s
249 1.818886 9 C pz 276 1.819933 10 N px
220 -1.725982 8 C pz 43 1.403990 2 N s
Vector 127 Occ=0.000000D+00 E= 6.752593D-01
MO Center= 7.7D-01, 6.3D-01, 7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.560990 10 N s 159 -7.736621 6 C s
322 6.831348 12 H s 130 6.195894 5 C s
45 -5.727993 2 N py 343 -5.695423 13 O s
103 5.371377 4 C py 219 4.942913 8 C py
213 -4.724847 8 C s 101 4.094382 4 C s
Vector 128 Occ=0.000000D+00 E= 7.135685D-01
MO Center= 7.6D-01, 5.8D-01, 7.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.938033 7 C s 213 -11.945215 8 C s
159 -9.581613 6 C s 188 -8.357376 7 C s
133 7.950008 5 C pz 130 7.872636 5 C s
131 7.531712 5 C px 101 7.450179 4 C s
43 -5.879292 2 N s 126 -5.640439 5 C s
Vector 129 Occ=0.000000D+00 E= 7.215593D-01
MO Center= 4.9D-01, 6.1D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.801160 5 C px 44 0.769417 2 N px
46 -0.742621 2 N pz 162 0.705024 6 C pz
98 -0.701495 4 C px 100 0.655250 4 C pz
218 0.592996 8 C px 156 0.580051 6 C px
220 -0.582740 8 C pz 158 -0.579762 6 C pz
Vector 130 Occ=0.000000D+00 E= 7.299916D-01
MO Center= 6.1D-01, 9.8D-01, 5.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.045403 6 C s 130 22.398635 5 C s
101 17.314422 4 C s 188 -16.658558 7 C s
162 15.095366 6 C pz 160 13.545767 6 C px
131 12.648127 5 C px 133 12.330300 5 C pz
190 -11.853315 7 C py 132 11.774648 5 C py
Vector 131 Occ=0.000000D+00 E= 7.345218D-01
MO Center= 2.8D-01, 3.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.295792 8 C px 216 -1.123863 8 C pz
276 -0.919277 10 N px 185 -0.854117 7 C px
133 0.848318 5 C pz 187 0.752244 7 C pz
129 -0.747347 5 C pz 160 0.727382 6 C px
127 0.709825 5 C px 278 0.709372 10 N pz
Vector 132 Occ=0.000000D+00 E= 7.490495D-01
MO Center= -2.0D-01, 3.2D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.496645 4 C s 43 14.162217 2 N s
155 -12.211745 6 C s 242 10.932214 9 C s
126 10.804949 5 C s 213 -9.526274 8 C s
184 8.357745 7 C s 275 7.663401 10 N s
14 -5.546454 1 O s 130 -5.411998 5 C s
Vector 133 Occ=0.000000D+00 E= 7.564146D-01
MO Center= -1.3D-01, 1.1D+00, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.207313 4 C px 100 -1.157051 4 C pz
243 -0.852320 9 C px 245 0.799395 9 C pz
185 0.717505 7 C px 44 -0.679074 2 N px
187 -0.681901 7 C pz 46 0.667008 2 N pz
156 -0.617368 6 C px 189 -0.617222 7 C px
Vector 134 Occ=0.000000D+00 E= 7.741546D-01
MO Center= 2.1D-01, 3.0D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.126706 6 C s 130 16.966921 5 C s
101 13.763493 4 C s 133 13.474231 5 C pz
131 12.719307 5 C px 188 -12.220824 7 C s
103 10.971637 4 C py 190 -10.938016 7 C py
248 -9.940151 9 C py 162 9.129352 6 C pz
Vector 135 Occ=0.000000D+00 E= 7.900489D-01
MO Center= 2.4D-02, 5.2D-01, -2.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.611236 5 C s 184 -9.358112 7 C s
97 9.198666 4 C s 43 -8.146722 2 N s
372 6.938725 14 O s 322 -5.352227 12 H s
14 5.013170 1 O s 104 -4.859180 4 C pz
275 4.785167 10 N s 213 -4.455568 8 C s
Vector 136 Occ=0.000000D+00 E= 7.913106D-01
MO Center= 1.0D-01, 8.1D-01, 3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 12.732657 12 H s 132 -11.562786 5 C py
372 -10.022072 14 O s 126 -9.772966 5 C s
130 -8.505092 5 C s 159 8.021099 6 C s
97 7.424712 4 C s 162 -7.161189 6 C pz
184 6.750502 7 C s 160 -6.405302 6 C px
Vector 137 Occ=0.000000D+00 E= 7.991642D-01
MO Center= 1.9D-01, 8.2D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.575229 6 C pz 131 1.522875 5 C px
160 -1.408863 6 C px 156 1.367508 6 C px
185 -1.347164 7 C px 187 1.272140 7 C pz
133 -1.245439 5 C pz 158 -1.240711 6 C pz
189 1.216095 7 C px 127 -1.174376 5 C px
Vector 138 Occ=0.000000D+00 E= 8.050245D-01
MO Center= 1.2D-01, 7.7D-01, 5.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.637993 10 N px 156 0.598117 6 C px
162 0.595545 6 C pz 158 -0.523581 6 C pz
191 -0.508175 7 C pz 278 -0.495878 10 N pz
189 0.479369 7 C px 218 -0.437772 8 C px
102 -0.400032 4 C px 160 -0.397716 6 C px
Vector 139 Occ=0.000000D+00 E= 8.073578D-01
MO Center= -2.9D-02, 4.9D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.378311 7 C s 97 13.031668 4 C s
213 -12.081183 8 C s 155 -9.688274 6 C s
43 -8.815245 2 N s 275 8.370415 10 N s
343 -6.218804 13 O s 249 -6.124355 9 C pz
247 -5.448927 9 C px 271 -4.778572 10 N s
Vector 140 Occ=0.000000D+00 E= 8.490345D-01
MO Center= 1.7D-02, -8.1D-02, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.982309 7 C s 126 -7.048776 5 C s
39 -6.465440 2 N s 271 6.348320 10 N s
155 -6.311347 6 C s 275 -5.728280 10 N s
97 5.142575 4 C s 130 5.145228 5 C s
188 -3.902195 7 C s 248 -3.711939 9 C py
Vector 141 Occ=0.000000D+00 E= 8.562293D-01
MO Center= -5.4D-01, 1.2D-01, -5.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.187759 8 C s 39 8.702554 2 N s
130 8.671414 5 C s 275 -7.477947 10 N s
101 6.300739 4 C s 322 -6.329876 12 H s
372 6.293503 14 O s 162 4.994689 6 C pz
242 -4.738996 9 C s 184 -4.684639 7 C s
Vector 142 Occ=0.000000D+00 E= 8.612272D-01
MO Center= 3.1D-01, -5.1D-01, 3.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.518029 4 C s 271 9.089395 10 N s
43 -6.548707 2 N s 155 5.492077 6 C s
242 -4.849044 9 C s 244 -4.774690 9 C py
130 4.205970 5 C s 343 -4.090707 13 O s
372 -3.971248 14 O s 304 -3.621093 11 O s
Vector 143 Occ=0.000000D+00 E= 8.857559D-01
MO Center= 1.9D-01, 1.5D+00, 6.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.833785 5 C s 155 -8.590786 6 C s
213 8.142036 8 C s 97 8.024354 4 C s
322 -6.530086 12 H s 43 -4.402023 2 N s
158 4.241052 6 C pz 184 -3.999129 7 C s
156 3.907201 6 C px 242 -3.731892 9 C s
Vector 144 Occ=0.000000D+00 E= 8.898112D-01
MO Center= 6.7D-01, 2.6D-01, 6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.780531 8 C px 220 -1.674789 8 C pz
189 -1.581014 7 C px 191 1.516974 7 C pz
276 -1.474108 10 N px 278 1.385926 10 N pz
160 0.882432 6 C px 162 -0.841037 6 C pz
131 -0.671637 5 C px 133 0.641142 5 C pz
Vector 145 Occ=0.000000D+00 E= 8.932899D-01
MO Center= 1.1D-01, 4.0D-01, 8.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.436926 6 C s 126 -15.792504 5 C s
184 -13.368987 7 C s 242 10.564063 9 C s
215 4.655242 8 C py 213 4.329096 8 C s
185 4.155279 7 C px 187 4.041000 7 C pz
214 3.836742 8 C px 186 3.785069 7 C py
Vector 146 Occ=0.000000D+00 E= 8.993768D-01
MO Center= -1.3D-01, 4.8D-01, -1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.014869 4 C px 104 -0.977598 4 C pz
44 -0.867426 2 N px 46 0.833744 2 N pz
40 0.624505 2 N px 42 -0.606201 2 N pz
127 -0.548034 5 C px 158 -0.533464 6 C pz
156 0.527091 6 C px 214 0.516505 8 C px
Vector 147 Occ=0.000000D+00 E= 9.188450D-01
MO Center= 6.4D-01, 3.2D-02, 6.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.853268 8 C pz 214 0.802388 8 C px
272 -0.586235 10 N px 274 0.566666 10 N pz
185 -0.552577 7 C px 187 0.553679 7 C pz
112 0.481676 4 C dxy 327 -0.450448 12 H px
115 -0.436020 4 C dyz 329 0.424657 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.243029D-01
MO Center= -1.9D-02, 2.2D-01, -3.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.501102 9 C s 97 -18.915661 4 C s
213 -18.636046 8 C s 155 -18.183496 6 C s
126 15.418786 5 C s 184 13.444848 7 C s
271 6.614754 10 N s 244 4.899397 9 C py
304 -4.896448 11 O s 39 4.284090 2 N s
Vector 149 Occ=0.000000D+00 E= 9.446380D-01
MO Center= 3.0D-01, -6.4D-01, 3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.034082 8 C px 220 -1.898504 8 C pz
276 -1.594339 10 N px 278 1.581506 10 N pz
272 1.130857 10 N px 274 -1.118904 10 N pz
189 -0.894313 7 C px 249 0.890881 9 C pz
191 0.868983 7 C pz 247 -0.764151 9 C px
Vector 150 Occ=0.000000D+00 E= 9.473290D-01
MO Center= -5.0D-02, 7.2D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.191850 5 C s 97 -10.300822 4 C s
99 -10.290145 4 C py 130 8.674117 5 C s
159 -7.881761 6 C s 184 7.077756 7 C s
101 6.716250 4 C s 128 -6.652526 5 C py
188 -6.440862 7 C s 131 5.968814 5 C px
Vector 151 Occ=0.000000D+00 E= 9.679590D-01
MO Center= -7.2D-01, 6.2D-01, -8.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.793727 4 C px 44 1.707301 2 N px
104 1.655882 4 C pz 46 -1.582747 2 N pz
40 -1.237560 2 N px 42 1.150847 2 N pz
218 1.119214 8 C px 220 -1.057669 8 C pz
276 -1.057825 10 N px 278 1.013985 10 N pz
Vector 152 Occ=0.000000D+00 E= 9.687215D-01
MO Center= -1.6D-01, 5.2D-01, -2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.690242 9 C s 213 -13.913452 8 C s
99 11.762244 4 C py 186 -9.647565 7 C py
184 8.406369 7 C s 215 -8.150473 8 C py
97 -6.979168 4 C s 244 5.918975 9 C py
129 4.330352 5 C pz 127 4.226329 5 C px
Vector 153 Occ=0.000000D+00 E= 9.814765D-01
MO Center= 1.2D-01, -3.2D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.658366 8 C px 220 -1.536413 8 C pz
102 -1.370042 4 C px 104 1.307854 4 C pz
276 -1.305580 10 N px 278 1.204361 10 N pz
44 1.143123 2 N px 46 -1.097337 2 N pz
272 0.952086 10 N px 274 -0.895156 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.005697D+00
MO Center= -3.5D-01, 3.6D-01, -4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.894375 8 C s 242 -8.754907 9 C s
43 6.968834 2 N s 372 -6.177890 14 O s
184 5.954924 7 C s 72 -5.548067 3 O s
130 5.123557 5 C s 248 -4.800287 9 C py
187 4.294718 7 C pz 159 -4.232340 6 C s
Vector 155 Occ=0.000000D+00 E= 1.029651D+00
MO Center= 5.8D-01, -1.7D-01, 6.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -13.057765 7 C py 155 12.050752 6 C s
97 8.055841 4 C s 215 -7.785420 8 C py
275 7.512976 10 N s 242 -6.636045 9 C s
157 -6.373800 6 C py 214 -6.375712 8 C px
216 -6.021629 8 C pz 128 5.766815 5 C py
Vector 156 Occ=0.000000D+00 E= 1.034791D+00
MO Center= 4.6D-01, 1.6D-01, 4.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.492666 10 N s 39 5.751634 2 N s
97 -5.569171 4 C s 190 3.771794 7 C py
159 3.502354 6 C s 242 -3.513607 9 C s
100 3.446883 4 C pz 98 3.200865 4 C px
343 -3.074040 13 O s 322 3.028054 12 H s
Vector 157 Occ=0.000000D+00 E= 1.049146D+00
MO Center= 2.3D-01, -3.2D-01, 2.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.726257 8 C s 155 -8.916413 6 C s
271 -8.886647 10 N s 186 7.839950 7 C py
130 6.870472 5 C s 372 6.607412 14 O s
39 -6.187456 2 N s 216 6.111105 8 C pz
242 5.904438 9 C s 159 -5.864139 6 C s
Vector 158 Occ=0.000000D+00 E= 1.063319D+00
MO Center= -2.0D-01, 2.4D-01, -2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.485204 8 C s 97 -7.708163 4 C s
43 -6.012821 2 N s 39 5.690853 2 N s
271 -5.253620 10 N s 372 -4.726141 14 O s
128 -3.502851 5 C py 186 3.514337 7 C py
275 3.500548 10 N s 130 -3.379044 5 C s
Vector 159 Occ=0.000000D+00 E= 1.109671D+00
MO Center= 2.2D-02, -3.5D-01, 5.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.464470 9 C px 98 -1.280734 4 C px
245 -1.128271 9 C pz 100 0.925646 4 C pz
129 -0.572805 5 C pz 249 0.509186 9 C pz
216 0.505750 8 C pz 405 -0.483462 16 H px
227 0.459074 8 C dxx 127 0.452989 5 C px
Vector 160 Occ=0.000000D+00 E= 1.113327D+00
MO Center= 2.8D-01, 3.3D-01, 2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.271591 8 C s 184 -8.752732 7 C s
155 6.711960 6 C s 187 5.225247 7 C pz
185 4.655501 7 C px 99 3.669151 4 C py
245 -3.487112 9 C pz 215 3.327434 8 C py
243 -3.266635 9 C px 157 -3.096930 6 C py
Vector 161 Occ=0.000000D+00 E= 1.134383D+00
MO Center= -4.3D-01, 6.1D-01, -5.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.072461 5 C px 129 -0.981864 5 C pz
214 0.724054 8 C px 216 -0.675513 8 C pz
98 -0.643261 4 C px 115 0.507000 4 C dyz
112 -0.501190 4 C dxy 100 0.492394 4 C pz
395 -0.483626 15 H px 397 0.453967 15 H pz
Vector 162 Occ=0.000000D+00 E= 1.145340D+00
MO Center= -8.2D-02, 2.1D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.495579 5 C s 155 -13.690920 6 C s
97 -8.536026 4 C s 213 -8.044947 8 C s
100 -7.764982 4 C pz 98 -7.372628 4 C px
184 7.341442 7 C s 242 5.819560 9 C s
43 -5.625049 2 N s 39 -4.848433 2 N s
Vector 163 Occ=0.000000D+00 E= 1.158166D+00
MO Center= 2.4D-01, -4.0D-01, 2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.871826 4 C px 243 -0.831068 9 C px
245 0.685976 9 C pz 199 0.632325 7 C dxy
405 0.625027 16 H px 100 -0.620678 4 C pz
202 -0.619658 7 C dyz 301 0.598772 11 O px
407 -0.590449 16 H pz 303 -0.557948 11 O pz
Vector 164 Occ=0.000000D+00 E= 1.166887D+00
MO Center= 7.8D-01, -7.3D-01, 9.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -18.181300 9 C s 155 17.770737 6 C s
184 -16.027499 7 C s 215 14.818019 8 C py
126 -12.124826 5 C s 97 11.633023 4 C s
213 9.974884 8 C s 244 -9.243326 9 C py
187 6.782967 7 C pz 185 6.379038 7 C px
Vector 165 Occ=0.000000D+00 E= 1.174103D+00
MO Center= 4.0D-01, -8.7D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.396406 10 N s 184 15.090932 7 C s
159 13.715092 6 C s 155 -13.381746 6 C s
242 11.984132 9 C s 215 -10.816526 8 C py
275 -10.566919 10 N s 130 -9.854870 5 C s
101 -8.851968 4 C s 97 -8.476330 4 C s
Vector 166 Occ=0.000000D+00 E= 1.176701D+00
MO Center= -3.5D-01, -8.7D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.841973 10 N s 340 -0.795778 13 O px
184 -0.736755 7 C s 342 0.645477 13 O pz
159 -0.617388 6 C s 215 0.607132 8 C py
11 -0.593448 1 O px 69 0.559497 3 O px
155 0.548657 6 C s 301 0.547724 11 O px
Vector 167 Occ=0.000000D+00 E= 1.185252D+00
MO Center= -8.6D-01, 3.0D-02, -9.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.653533 3 O px 11 0.622854 1 O px
71 0.623202 3 O pz 13 -0.585468 1 O pz
261 0.503441 9 C dzz 256 -0.492874 9 C dxx
15 -0.459899 1 O px 73 0.451683 3 O px
17 0.438830 1 O pz 199 0.428371 7 C dxy
Vector 168 Occ=0.000000D+00 E= 1.187384D+00
MO Center= 1.1D-01, 2.2D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.627915 5 C s 39 15.300961 2 N s
155 12.587911 6 C s 242 -8.907205 9 C s
100 8.619156 4 C pz 98 8.014335 4 C px
213 7.208474 8 C s 129 -6.518667 5 C pz
127 -5.761237 5 C px 368 -4.403438 14 O s
Vector 169 Occ=0.000000D+00 E= 1.197428D+00
MO Center= -1.5D+00, 5.1D-01, -1.7D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.313706 6 C s 130 14.311461 5 C s
188 -12.753571 7 C s 101 11.660483 4 C s
133 11.431020 5 C pz 131 11.207833 5 C px
43 -9.214984 2 N s 162 8.293554 6 C pz
72 7.873457 3 O s 160 7.377723 6 C px
Vector 170 Occ=0.000000D+00 E= 1.205048D+00
MO Center= -5.4D-01, -6.9D-01, -5.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.072539 8 C px 220 -1.036904 8 C pz
247 -0.917550 9 C px 249 0.900055 9 C pz
340 -0.832562 13 O px 276 -0.816955 10 N px
342 0.773245 13 O pz 278 0.758401 10 N pz
344 0.724375 13 O px 257 -0.699381 9 C dxy
Vector 171 Occ=0.000000D+00 E= 1.218175D+00
MO Center= -1.7D+00, 8.4D-01, -1.9D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.691820 2 N px 46 -1.589548 2 N pz
11 1.110597 1 O px 15 -1.079903 1 O px
13 -1.073524 1 O pz 17 1.036062 1 O pz
73 -0.854003 3 O px 69 0.828938 3 O px
71 -0.774805 3 O pz 75 0.772255 3 O pz
Vector 172 Occ=0.000000D+00 E= 1.218496D+00
MO Center= -1.6D-02, 1.7D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.016779 4 C s 155 10.677970 6 C s
159 10.006986 6 C s 126 -8.517028 5 C s
130 -8.310066 5 C s 184 -7.480251 7 C s
133 -7.389781 5 C pz 131 -7.026044 5 C px
101 -6.827567 4 C s 188 6.558913 7 C s
Vector 173 Occ=0.000000D+00 E= 1.222832D+00
MO Center= 1.2D+00, -1.5D+00, 1.4D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.460467 10 N px 278 -1.366402 10 N pz
301 1.143699 11 O px 303 -1.071263 11 O pz
305 -1.006018 11 O px 307 0.933589 11 O pz
340 0.794388 13 O px 344 -0.769725 13 O px
342 -0.744534 13 O pz 346 0.721014 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.240484D+00
MO Center= 4.8D-01, -4.2D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.038796 4 C s 213 9.620282 8 C s
242 -9.363671 9 C s 126 -8.913260 5 C s
275 8.480646 10 N s 343 -8.094884 13 O s
100 6.237210 4 C pz 98 6.117358 4 C px
128 5.640484 5 C py 188 5.652100 7 C s
Vector 175 Occ=0.000000D+00 E= 1.255154D+00
MO Center= -1.3D-01, -3.6D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.922623 9 C s 72 11.053359 3 O s
43 -10.354401 2 N s 97 -9.521388 4 C s
275 8.996308 10 N s 155 -8.533182 6 C s
126 8.099760 5 C s 343 -7.253271 13 O s
45 6.314911 2 N py 100 -6.002742 4 C pz
Vector 176 Occ=0.000000D+00 E= 1.260243D+00
MO Center= -3.3D-02, -6.3D-01, 2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.266137 9 C s 97 -16.373885 4 C s
155 -12.261654 6 C s 126 11.169639 5 C s
213 -8.933338 8 C s 244 7.756133 9 C py
100 -7.663808 4 C pz 343 7.461683 13 O s
304 -7.248419 11 O s 98 -7.047603 4 C px
Vector 177 Occ=0.000000D+00 E= 1.263370D+00
MO Center= 1.6D+00, 5.9D-01, 1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.220206 7 C px 191 -2.146703 7 C pz
218 -1.885337 8 C px 220 1.820300 8 C pz
369 1.511266 14 O px 371 -1.429687 14 O pz
373 -1.226398 14 O px 375 1.164981 14 O pz
102 -1.095604 4 C px 104 1.011626 4 C pz
Vector 178 Occ=0.000000D+00 E= 1.270759D+00
MO Center= 4.1D-01, 6.6D-01, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.013845 8 C s 155 14.061815 6 C s
184 -13.394050 7 C s 242 -12.994500 9 C s
215 9.068653 8 C py 159 -6.795340 6 C s
126 -6.693097 5 C s 130 6.319107 5 C s
244 -5.988352 9 C py 97 5.522328 4 C s
Vector 179 Occ=0.000000D+00 E= 1.278067D+00
MO Center= -4.6D-01, 6.9D-01, -5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.193650 4 C px 104 -1.165792 4 C pz
141 -0.912651 5 C dxy 44 -0.861625 2 N px
98 -0.852090 4 C px 100 0.838932 4 C pz
46 0.833813 2 N pz 144 0.820036 5 C dyz
40 0.788353 2 N px 247 -0.786682 9 C px
Vector 180 Occ=0.000000D+00 E= 1.282623D+00
MO Center= -6.0D-01, -7.7D-02, -6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.768795 1 O s 304 -14.020760 11 O s
43 -12.977080 2 N s 343 8.003426 13 O s
39 -7.911510 2 N s 45 -7.798643 2 N py
155 -7.389727 6 C s 97 6.670848 4 C s
278 6.634440 10 N pz 276 6.599455 10 N px
Vector 181 Occ=0.000000D+00 E= 1.298376D+00
MO Center= 4.6D-02, 1.6D-01, 3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.136667 8 C s 159 8.377988 6 C s
184 -7.844377 7 C s 343 7.161407 13 O s
186 7.052749 7 C py 130 -6.749595 5 C s
242 -6.350946 9 C s 245 -6.282932 9 C pz
155 -6.089865 6 C s 243 -5.962658 9 C px
Vector 182 Occ=0.000000D+00 E= 1.306777D+00
MO Center= -1.6D-01, 4.2D-01, -2.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.329969 9 C s 126 -8.973656 5 C s
155 -7.413749 6 C s 72 -7.319468 3 O s
184 -6.542974 7 C s 99 5.516548 4 C py
43 5.188052 2 N s 130 4.757067 5 C s
45 -4.539771 2 N py 343 -3.924104 13 O s
Vector 183 Occ=0.000000D+00 E= 1.317964D+00
MO Center= 1.2D-01, -3.9D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.908620 8 C px 220 -1.786860 8 C pz
189 -1.467730 7 C px 247 -1.462989 9 C px
102 1.453659 4 C px 191 1.403967 7 C pz
249 1.361734 9 C pz 104 -1.312491 4 C pz
214 -1.222858 8 C px 216 1.147413 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.324548D+00
MO Center= 4.9D-02, 3.2D-01, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.602644 9 C s 130 9.301881 5 C s
97 -8.767226 4 C s 159 -7.842611 6 C s
213 -7.520545 8 C s 14 7.044026 1 O s
72 -7.024134 3 O s 343 -6.946983 13 O s
45 -6.594486 2 N py 244 6.606231 9 C py
Vector 185 Occ=0.000000D+00 E= 1.337768D+00
MO Center= 1.3D-02, -4.2D-01, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 20.360740 9 C s 275 -16.315760 10 N s
97 -14.728117 4 C s 304 10.987497 11 O s
184 9.983501 7 C s 244 9.920959 9 C py
14 9.657497 1 O s 99 8.688827 4 C py
43 -8.626238 2 N s 271 -8.580272 10 N s
Vector 186 Occ=0.000000D+00 E= 1.347055D+00
MO Center= 2.0D-01, -4.3D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.758131 9 C s 275 -9.536565 10 N s
343 9.561179 13 O s 43 -8.604570 2 N s
184 6.445279 7 C s 215 -6.249356 8 C py
213 -5.790056 8 C s 10 -5.287436 1 O s
14 5.259406 1 O s 339 -4.778985 13 O s
Vector 187 Occ=0.000000D+00 E= 1.356878D+00
MO Center= 1.0D-01, -5.1D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.445572 2 N s 130 -13.805237 5 C s
184 13.575391 7 C s 159 13.084302 6 C s
304 -12.165072 11 O s 343 11.492170 13 O s
101 -11.431554 4 C s 72 -11.343123 3 O s
242 -11.134168 9 C s 99 10.647142 4 C py
Vector 188 Occ=0.000000D+00 E= 1.385132D+00
MO Center= -1.1D-01, -2.8D-01, -8.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.709351 3 O s 14 -8.164793 1 O s
45 7.447742 2 N py 159 -7.336543 6 C s
97 6.605564 4 C s 244 -5.575624 9 C py
101 5.469747 4 C s 188 -5.252610 7 C s
271 5.201464 10 N s 131 5.027923 5 C px
Vector 189 Occ=0.000000D+00 E= 1.395402D+00
MO Center= 2.2D-01, 7.9D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.066845 6 C dxx 174 -1.067956 6 C dzz
261 -0.809890 9 C dzz 257 -0.783457 9 C dxy
256 0.769237 9 C dxx 127 0.726525 5 C px
140 0.667013 5 C dxx 227 0.651561 8 C dxx
129 -0.640503 5 C pz 145 -0.630183 5 C dzz
Vector 190 Occ=0.000000D+00 E= 1.402093D+00
MO Center= 6.7D-01, -2.9D-01, 7.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.074805 10 N s 304 -11.119000 11 O s
130 -9.921423 5 C s 213 -8.756289 8 C s
219 8.033755 8 C py 188 7.619836 7 C s
101 -7.576495 4 C s 242 7.380449 9 C s
99 7.089612 4 C py 45 -6.770688 2 N py
Vector 191 Occ=0.000000D+00 E= 1.410976D+00
MO Center= -1.9D-01, -2.9D-01, -1.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.870772 10 N s 339 6.029938 13 O s
343 -6.022909 13 O s 97 -5.810879 4 C s
213 -4.760282 8 C s 68 4.433494 3 O s
242 3.755441 9 C s 155 3.631484 6 C s
43 3.500916 2 N s 72 -3.500359 3 O s
Vector 192 Occ=0.000000D+00 E= 1.416086D+00
MO Center= -3.4D-02, 7.9D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.662191 6 C s 159 8.683986 6 C s
242 -8.231610 9 C s 130 -7.674983 5 C s
126 -7.086026 5 C s 43 6.997933 2 N s
101 -7.010989 4 C s 99 -6.906327 4 C py
304 -6.789342 11 O s 133 -6.474689 5 C pz
Vector 193 Occ=0.000000D+00 E= 1.426542D+00
MO Center= -2.2D-01, -2.3D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.772666 1 O s 304 11.217996 11 O s
343 -10.683475 13 O s 300 -8.607225 11 O s
45 -8.364535 2 N py 155 -7.893374 6 C s
10 -7.113351 1 O s 72 -6.645648 3 O s
339 6.041502 13 O s 276 -5.534642 10 N px
Vector 194 Occ=0.000000D+00 E= 1.432512D+00
MO Center= 5.5D-02, 9.0D-01, -2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.430194 6 C dxy 173 -1.400174 6 C dyz
156 -1.225446 6 C px 158 1.148195 6 C pz
185 1.054763 7 C px 187 -0.984498 7 C pz
141 -0.939215 5 C dxy 144 0.784902 5 C dyz
260 0.781619 9 C dyz 127 0.746147 5 C px
Vector 195 Occ=0.000000D+00 E= 1.436119D+00
MO Center= -3.0D-01, 1.8D-01, -3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.917924 2 N s 184 10.233414 7 C s
159 9.303778 6 C s 304 8.645429 11 O s
72 -7.831545 3 O s 104 7.644926 4 C pz
68 7.561320 3 O s 130 -7.562736 5 C s
133 -7.359584 5 C pz 131 -7.131198 5 C px
Vector 196 Occ=0.000000D+00 E= 1.450131D+00
MO Center= -8.9D-01, 5.3D-02, -9.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.907632 3 O s 45 8.911483 2 N py
343 -8.375347 13 O s 126 -8.182613 5 C s
68 -6.973184 3 O s 159 -6.729762 6 C s
184 6.182714 7 C s 101 6.065469 4 C s
275 5.765108 10 N s 14 -5.681816 1 O s
Vector 197 Occ=0.000000D+00 E= 1.462418D+00
MO Center= -3.5D-01, 6.9D-02, -3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.055684 9 C s 213 11.403945 8 C s
275 -10.451581 10 N s 14 -9.168495 1 O s
184 -8.938896 7 C s 304 7.846696 11 O s
10 7.685593 1 O s 45 6.815175 2 N py
43 6.661893 2 N s 155 -6.668184 6 C s
Vector 198 Occ=0.000000D+00 E= 1.463690D+00
MO Center= 1.4D-01, 6.5D-02, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.249890 4 C dyz 112 1.228727 4 C dxy
199 1.204210 7 C dxy 242 1.117395 9 C s
202 -1.109374 7 C dyz 213 0.933009 8 C s
231 -0.868727 8 C dyz 228 0.829306 8 C dxy
275 -0.829722 10 N s 14 -0.720826 1 O s
Vector 199 Occ=0.000000D+00 E= 1.480829D+00
MO Center= -2.7D-01, 5.4D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.353127 6 C s 213 6.719427 8 C s
368 -5.755370 14 O s 159 4.235655 6 C s
216 -4.246558 8 C pz 130 -4.213149 5 C s
97 -3.878722 4 C s 214 -3.894049 8 C px
187 3.592607 7 C pz 188 3.542905 7 C s
Vector 200 Occ=0.000000D+00 E= 1.499805D+00
MO Center= 9.2D-02, -3.3D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.223660 8 C dxy 231 -1.055167 8 C dyz
141 -0.857648 5 C dxy 144 0.787338 5 C dyz
111 -0.600503 4 C dxx 116 0.559475 4 C dzz
260 0.549943 9 C dyz 257 -0.531225 9 C dxy
274 -0.526526 10 N pz 286 0.507454 10 N dxy
Vector 201 Occ=0.000000D+00 E= 1.504097D+00
MO Center= 1.0D-01, -1.7D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.132100 4 C py 184 9.803300 7 C s
215 -9.671816 8 C py 126 -9.570591 5 C s
214 -9.499617 8 C px 216 -9.174989 8 C pz
186 -8.639318 7 C py 245 -8.593100 9 C pz
155 8.167345 6 C s 243 -7.518403 9 C px
Vector 202 Occ=0.000000D+00 E= 1.531189D+00
MO Center= 2.7D-01, 4.1D-01, 2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 22.983863 4 C s 213 -18.805141 8 C s
126 -11.644088 5 C s 184 10.833304 7 C s
343 -6.172309 13 O s 300 -5.810643 11 O s
304 5.009780 11 O s 72 4.708520 3 O s
128 4.501776 5 C py 43 -4.422804 2 N s
Vector 203 Occ=0.000000D+00 E= 1.537101D+00
MO Center= 3.7D-01, 9.4D-01, 3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.550061 9 C s 99 14.354949 4 C py
126 -8.161037 5 C s 159 7.200160 6 C s
244 7.209425 9 C py 130 -6.770400 5 C s
127 6.358221 5 C px 129 6.231550 5 C pz
128 5.632343 5 C py 184 4.591180 7 C s
Vector 204 Occ=0.000000D+00 E= 1.551084D+00
MO Center= 2.0D-01, 1.7D-01, 2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 26.592158 9 C s 213 -20.608557 8 C s
97 -16.280619 4 C s 216 10.699558 8 C pz
214 10.461532 8 C px 243 8.117790 9 C px
245 8.116509 9 C pz 155 8.052718 6 C s
184 -7.489494 7 C s 186 5.960528 7 C py
Vector 205 Occ=0.000000D+00 E= 1.554408D+00
MO Center= 9.7D-02, 9.9D-01, 9.4D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 14.176328 4 C py 97 -11.252015 4 C s
242 11.151543 9 C s 215 -10.037008 8 C py
244 9.813936 9 C py 186 -8.643838 7 C py
155 7.915660 6 C s 245 -7.881081 9 C pz
184 -6.946179 7 C s 243 -6.510950 9 C px
Vector 206 Occ=0.000000D+00 E= 1.577758D+00
MO Center= 5.5D-01, 1.3D-03, 5.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.418042 9 C s 213 -14.450559 8 C s
126 -12.304548 5 C s 271 -10.138874 10 N s
216 9.726812 8 C pz 214 8.665634 8 C px
300 7.594549 11 O s 99 6.803896 4 C py
273 -6.073854 10 N py 368 5.940688 14 O s
Vector 207 Occ=0.000000D+00 E= 1.601488D+00
MO Center= 9.5D-01, 3.4D-01, 9.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.923706 4 C s 126 -11.797333 5 C s
242 -11.685392 9 C s 184 10.365706 7 C s
186 -8.088266 7 C py 215 -7.429884 8 C py
99 7.331009 4 C py 128 6.994179 5 C py
322 -6.332877 12 H s 368 6.005415 14 O s
Vector 208 Occ=0.000000D+00 E= 1.620799D+00
MO Center= -1.9D-01, 3.6D-01, -3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.033731 8 C s 97 12.888199 4 C s
184 -9.759410 7 C s 242 -8.683693 9 C s
215 5.620290 8 C py 186 5.368053 7 C py
244 -5.238162 9 C py 155 4.567361 6 C s
39 -4.489555 2 N s 99 -4.065889 4 C py
Vector 209 Occ=0.000000D+00 E= 1.621026D+00
MO Center= -2.5D-01, 3.9D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 15.886694 8 C s 97 13.304471 4 C s
184 -10.395222 7 C s 242 -9.141661 9 C s
215 6.176871 8 C py 186 5.727626 7 C py
244 -5.658386 9 C py 155 4.727163 6 C s
39 -4.693977 2 N s 99 -4.394033 4 C py
Vector 210 Occ=0.000000D+00 E= 1.631719D+00
MO Center= -8.3D-02, -8.5D-01, -6.4D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.681385 4 C dyz 141 0.684562 5 C dxy
144 -0.679905 5 C dyz 112 0.650453 4 C dxy
261 0.536087 9 C dzz 256 -0.518167 9 C dxx
358 0.497539 13 O dzz 353 -0.476992 13 O dxx
318 0.431067 11 O dyz 315 -0.425855 11 O dxy
Vector 211 Occ=0.000000D+00 E= 1.643146D+00
MO Center= -1.3D+00, 1.8D-01, -1.4D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.719092 4 C dxy 115 -0.666795 4 C dyz
28 0.534089 1 O dyz 83 -0.521844 3 O dxy
25 -0.489451 1 O dxy 24 -0.437050 1 O dxx
86 0.427416 3 O dyz 140 0.411272 5 C dxx
29 0.388712 1 O dzz 315 -0.386457 11 O dxy
Vector 212 Occ=0.000000D+00 E= 1.653056D+00
MO Center= 1.8D-01, 1.0D+00, 9.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 22.973212 6 C s 184 -14.963761 7 C s
126 -14.429049 5 C s 97 9.546091 4 C s
159 -8.532605 6 C s 130 7.249663 5 C s
101 6.440764 4 C s 190 -5.865961 7 C py
103 5.448391 4 C py 133 5.338445 5 C pz
Vector 213 Occ=0.000000D+00 E= 1.662385D+00
MO Center= -2.3D-02, -1.4D-01, -1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.029845 9 C s 213 -21.812634 8 C s
184 20.727151 7 C s 97 -17.751806 4 C s
155 -16.324054 6 C s 126 13.879548 5 C s
275 7.010928 10 N s 100 -4.504973 4 C pz
43 4.469879 2 N s 215 -4.437140 8 C py
Vector 214 Occ=0.000000D+00 E= 1.687199D+00
MO Center= -1.1D-01, 3.5D-01, -1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.288869 5 C s 155 -16.614779 6 C s
242 9.718551 9 C s 216 9.046325 8 C pz
214 8.610741 8 C px 213 -8.287441 8 C s
245 7.613830 9 C pz 243 7.089171 9 C px
99 -6.401239 4 C py 186 6.376286 7 C py
Vector 215 Occ=0.000000D+00 E= 1.724350D+00
MO Center= -7.5D-01, 4.0D-01, -8.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.674741 2 N s 271 -6.476635 10 N s
100 5.097279 4 C pz 98 5.005156 4 C px
128 4.407770 5 C py 390 -3.784295 15 H s
215 -3.509832 8 C py 132 3.214201 5 C py
368 2.873709 14 O s 42 2.770095 2 N pz
Vector 216 Occ=0.000000D+00 E= 1.730345D+00
MO Center= 4.3D-01, -5.4D-01, 5.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 -1.200384 7 C dxy 112 1.177516 4 C dxy
115 -1.126692 4 C dyz 202 1.118537 7 C dyz
232 0.987066 8 C dzz 227 -0.961181 8 C dxx
144 -0.945557 5 C dyz 170 -0.877764 6 C dxy
141 0.857643 5 C dxy 174 -0.827248 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.756668D+00
MO Center= -4.6D-02, 3.9D-01, -8.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.800238 7 C s 215 -7.194724 8 C py
128 5.143515 5 C py 159 4.951073 6 C s
99 4.880812 4 C py 271 -4.741152 10 N s
186 -4.609407 7 C py 133 -4.450291 5 C pz
131 -4.096216 5 C px 130 -3.888615 5 C s
Vector 218 Occ=0.000000D+00 E= 1.768125D+00
MO Center= -1.0D-01, 3.7D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.333848 8 C s 271 4.922159 10 N s
159 4.879663 6 C s 130 -3.831676 5 C s
188 3.764844 7 C s 184 -3.432586 7 C s
133 -2.936051 5 C pz 101 -2.904181 4 C s
131 -2.892422 5 C px 215 2.643226 8 C py
Vector 219 Occ=0.000000D+00 E= 1.771895D+00
MO Center= 5.7D-01, 9.1D-03, 6.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.701995 9 C s 213 -5.950922 8 C s
271 5.267259 10 N s 339 -5.158299 13 O s
39 4.447437 2 N s 214 4.200622 8 C px
216 4.137742 8 C pz 300 3.964590 11 O s
272 -3.553502 10 N px 274 -3.551225 10 N pz
Vector 220 Occ=0.000000D+00 E= 1.823561D+00
MO Center= -1.2D+00, 3.6D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.161751 4 C dzz 111 1.135581 4 C dxx
257 -1.066806 9 C dxy 260 1.051660 9 C dyz
40 0.915727 2 N px 42 -0.853464 2 N pz
228 0.722359 8 C dxy 141 0.651267 5 C dxy
231 -0.648445 8 C dyz 53 0.607501 2 N dxx
Vector 221 Occ=0.000000D+00 E= 1.843978D+00
MO Center= 5.9D-01, -3.9D-01, 6.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.345238 8 C dyz 228 -1.332050 8 C dxy
199 -1.309620 7 C dxy 202 1.265104 7 C dyz
112 1.233940 4 C dxy 115 -1.204902 4 C dyz
257 0.848157 9 C dxy 144 -0.808248 5 C dyz
261 0.758094 9 C dzz 141 0.748096 5 C dxy
Vector 222 Occ=0.000000D+00 E= 1.865671D+00
MO Center= -1.8D-01, 5.0D-01, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.093913 4 C s 271 -4.972518 10 N s
213 4.728741 8 C s 39 -4.550365 2 N s
389 3.846026 15 H s 186 3.641727 7 C py
42 -3.584173 2 N pz 273 -3.485713 10 N py
40 -3.240560 2 N px 99 -2.942537 4 C py
Vector 223 Occ=0.000000D+00 E= 1.894357D+00
MO Center= -1.8D-01, -2.2D-01, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.588797 7 C s 130 5.178335 5 C s
215 -5.199395 8 C py 159 -4.676026 6 C s
271 -4.290649 10 N s 242 4.242809 9 C s
273 -4.114138 10 N py 101 4.049672 4 C s
188 -3.868480 7 C s 131 3.116042 5 C px
Vector 224 Occ=0.000000D+00 E= 1.916373D+00
MO Center= -3.7D-01, 1.7D-01, -4.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.193613 2 N s 100 6.290670 4 C pz
216 6.189757 8 C pz 271 -5.705265 10 N s
273 -5.715402 10 N py 98 5.609692 4 C px
214 5.372812 8 C px 186 5.324674 7 C py
126 -5.204884 5 C s 215 -4.984628 8 C py
Vector 225 Occ=0.000000D+00 E= 1.973562D+00
MO Center= 2.6D-01, 3.0D-02, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.061570 8 C py 186 8.851326 7 C py
99 -6.500016 4 C py 214 5.058937 8 C px
128 -4.518860 5 C py 216 4.508499 8 C pz
130 4.458045 5 C s 97 -4.402764 4 C s
158 -4.091498 6 C pz 274 -4.023502 10 N pz
Vector 226 Occ=0.000000D+00 E= 1.992537D+00
MO Center= -1.2D+00, 2.4D-01, -1.3D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.141640 10 N s 99 6.871652 4 C py
41 -6.100498 2 N py 126 -5.037071 5 C s
68 -4.512918 3 O s 39 4.153106 2 N s
242 4.166564 9 C s 213 -3.979409 8 C s
273 3.337608 10 N py 10 3.039592 1 O s
Vector 227 Occ=0.000000D+00 E= 2.019223D+00
MO Center= -1.1D+00, -1.8D-01, -1.1D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.364667 2 N s 242 -11.596244 9 C s
271 6.946130 10 N s 216 -5.309347 8 C pz
214 -5.175393 8 C px 43 -4.867000 2 N s
155 4.337443 6 C s 41 4.200029 2 N py
99 -4.192606 4 C py 186 -4.011076 7 C py
Vector 228 Occ=0.000000D+00 E= 2.039765D+00
MO Center= 4.7D-01, -8.4D-02, 5.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.305443 9 C s 99 8.510463 4 C py
97 -6.227129 4 C s 216 5.850984 8 C pz
213 -5.793152 8 C s 244 5.370056 9 C py
214 5.242595 8 C px 39 5.074405 2 N s
273 -4.733530 10 N py 41 -4.253750 2 N py
Vector 229 Occ=0.000000D+00 E= 2.053779D+00
MO Center= -2.4D-01, -3.4D-01, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.763221 10 N s 39 -12.535590 2 N s
242 11.146674 9 C s 213 -7.895160 8 C s
215 6.297714 8 C py 100 -5.994677 4 C pz
98 -5.637550 4 C px 245 4.855416 9 C pz
243 4.636698 9 C px 214 3.894286 8 C px
Vector 230 Occ=0.000000D+00 E= 2.064899D+00
MO Center= 1.5D+00, -1.4D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.151872 14 O dxy 386 -1.144193 14 O dyz
199 -0.885125 7 C dxy 202 0.768250 7 C dyz
369 -0.698812 14 O px 371 0.685737 14 O pz
272 0.615207 10 N px 357 0.597365 13 O dyz
354 -0.578684 13 O dxy 327 0.562536 12 H px
Vector 231 Occ=0.000000D+00 E= 2.076970D+00
MO Center= 3.8D-03, -3.7D-01, 4.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.123648 9 C s 271 -11.662023 10 N s
39 11.060689 2 N s 97 -7.894197 4 C s
99 5.839235 4 C py 216 5.688552 8 C pz
244 5.637857 9 C py 214 4.914922 8 C px
215 -4.630504 8 C py 114 -3.939439 4 C dyy
Vector 232 Occ=0.000000D+00 E= 2.086804D+00
MO Center= 1.6D+00, 3.8D-02, 1.7D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.901980 7 C dxx 203 -0.874050 7 C dzz
387 -0.844846 14 O dzz 382 0.786676 14 O dxx
276 -0.685883 10 N px 383 -0.661971 14 O dxy
231 -0.642961 8 C dyz 218 0.631144 8 C px
228 0.633132 8 C dxy 278 0.586366 10 N pz
Vector 233 Occ=0.000000D+00 E= 2.120799D+00
MO Center= -5.8D-01, 2.7D-01, -6.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.840476 10 N s 215 6.516580 8 C py
213 4.535609 8 C s 184 -4.227643 7 C s
242 -4.124060 9 C s 99 -3.394539 4 C py
273 2.708040 10 N py 187 2.668745 7 C pz
126 2.585693 5 C s 185 2.598370 7 C px
Vector 234 Occ=0.000000D+00 E= 2.165498D+00
MO Center= 1.6D-01, 2.6D-02, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.032979 10 N s 184 -4.494425 7 C s
209 -4.256114 8 C s 201 4.122698 7 C dyy
238 4.006553 9 C s 130 3.951175 5 C s
114 -3.894196 4 C dyy 144 3.223741 5 C dyz
101 3.073928 4 C s 141 3.017495 5 C dxy
Vector 235 Occ=0.000000D+00 E= 2.186680D+00
MO Center= -1.9D-01, 6.2D-01, -2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.160002 9 C s 39 -4.821849 2 N s
99 4.209320 4 C py 271 3.824334 10 N s
155 -3.469655 6 C s 130 -3.141924 5 C s
201 3.123655 7 C dyy 129 2.742350 5 C pz
100 -2.703443 4 C pz 159 2.672441 6 C s
Vector 236 Occ=0.000000D+00 E= 2.209142D+00
MO Center= -1.8D+00, 4.5D-01, -1.9D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.053124 1 O dxy 83 -1.045722 3 O dxy
86 0.995805 3 O dyz 28 -0.974386 1 O dyz
58 0.923360 2 N dzz 53 -0.914963 2 N dxx
102 0.681677 4 C px 44 -0.647723 2 N px
104 -0.637300 4 C pz 40 0.633884 2 N px
Vector 237 Occ=0.000000D+00 E= 2.235955D+00
MO Center= 9.2D-01, -1.1D+00, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.212497 8 C dxy 286 1.205177 10 N dxy
231 -1.067409 8 C dyz 289 -1.058194 10 N dyz
198 0.885047 7 C dxx 203 -0.827573 7 C dzz
314 -0.629979 11 O dxx 290 0.600737 10 N dzz
260 0.559792 9 C dyz 319 0.562500 11 O dzz
Vector 238 Occ=0.000000D+00 E= 2.254530D+00
MO Center= 1.1D+00, -5.0D-01, 1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.582403 10 N s 215 4.836245 8 C py
372 -4.428609 14 O s 322 3.031702 12 H s
213 -2.895326 8 C s 321 -2.878862 12 H s
275 2.518439 10 N s 259 -2.441048 9 C dyy
185 2.362634 7 C px 187 2.360449 7 C pz
Vector 239 Occ=0.000000D+00 E= 2.296795D+00
MO Center= -3.1D-01, 3.8D-01, -3.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.753291 16 H s 113 7.104400 4 C dxz
259 -6.744243 9 C dyy 257 -5.768881 9 C dxy
43 5.487353 2 N s 260 -5.014311 9 C dyz
116 4.894543 4 C dzz 184 -4.860568 7 C s
97 -4.540012 4 C s 242 4.532239 9 C s
Vector 240 Occ=0.000000D+00 E= 2.351514D+00
MO Center= -2.6D-01, -8.5D-01, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.226629 2 N dxy 57 -1.165936 2 N dyz
354 0.870341 13 O dxy 357 -0.859302 13 O dyz
285 0.830366 10 N dxx 289 -0.828112 10 N dyz
290 -0.768413 10 N dzz 286 0.728153 10 N dxy
86 -0.637210 3 O dyz 83 0.609368 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.375351D+00
MO Center= -1.7D-02, 3.0D-01, -4.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -5.641123 10 N s 39 5.299429 2 N s
231 -3.801828 8 C dyz 228 -3.178049 8 C dxy
399 3.192008 16 H s 200 -3.039524 7 C dxz
273 -2.834886 10 N py 230 2.691394 8 C dyy
126 -2.658890 5 C s 300 2.583286 11 O s
Vector 242 Occ=0.000000D+00 E= 2.396794D+00
MO Center= -5.8D-01, -2.8D-01, -5.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.483404 2 N dxy 57 -1.390784 2 N dyz
112 -1.041848 4 C dxy 115 0.982634 4 C dyz
199 0.808039 7 C dxy 202 -0.793232 7 C dyz
285 -0.786453 10 N dxx 290 0.744066 10 N dzz
25 0.722920 1 O dxy 354 -0.698045 13 O dxy
Vector 243 Occ=0.000000D+00 E= 2.446248D+00
MO Center= 1.2D+00, -6.6D-01, 1.3D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.565975 10 N s 368 -5.014086 14 O s
184 4.560914 7 C s 39 4.389917 2 N s
275 3.673169 10 N s 242 -3.591688 9 C s
288 -3.503612 10 N dyy 304 -3.503234 11 O s
155 3.447697 6 C s 209 3.379189 8 C s
Vector 244 Occ=0.000000D+00 E= 2.485839D+00
MO Center= -3.5D-02, 2.5D-01, -6.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.346991 14 O s 39 -5.331997 2 N s
43 -3.433408 2 N s 122 3.312892 5 C s
200 -3.247509 7 C dxz 230 3.137390 8 C dyy
114 -3.023310 4 C dyy 186 2.935676 7 C py
216 2.898960 8 C pz 143 2.836267 5 C dyy
Vector 245 Occ=0.000000D+00 E= 2.557114D+00
MO Center= 1.3D+00, -2.3D-01, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.845232 11 O s 213 3.359406 8 C s
231 3.081629 8 C dyz 228 2.961413 8 C dxy
372 -2.927464 14 O s 321 -2.625342 12 H s
39 2.510780 2 N s 260 2.515806 9 C dyz
97 -2.491790 4 C s 130 -2.491953 5 C s
Vector 246 Occ=0.000000D+00 E= 2.609995D+00
MO Center= 8.9D-01, -8.8D-02, 9.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 11.085479 14 O s 321 -4.208078 12 H s
39 3.977320 2 N s 201 -3.608733 7 C dyy
271 3.570064 10 N s 97 3.507271 4 C s
244 -3.442533 9 C py 180 -3.381161 7 C s
187 -2.790005 7 C pz 370 -2.606897 14 O py
Vector 247 Occ=0.000000D+00 E= 2.618624D+00
MO Center= 2.0D-01, -3.9D-01, 2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.107031 14 O s 300 5.109698 11 O s
10 4.652480 1 O s 275 4.508322 10 N s
39 -4.396937 2 N s 271 -3.252600 10 N s
155 -2.906960 6 C s 339 2.862898 13 O s
68 2.801955 3 O s 201 -2.377281 7 C dyy
Vector 248 Occ=0.000000D+00 E= 2.642100D+00
MO Center= -8.7D-01, -5.0D-02, -9.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.505006 2 N s 68 -5.760581 3 O s
10 -5.647847 1 O s 43 -5.132524 2 N s
300 4.776560 11 O s 271 -3.779799 10 N s
275 3.246013 10 N s 70 -2.921790 3 O py
12 2.824582 1 O py 159 2.444987 6 C s
Vector 249 Occ=0.000000D+00 E= 2.663810D+00
MO Center= 2.4D-01, -1.6D+00, 4.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.157488 13 O s 273 4.681929 10 N py
216 -4.513036 8 C pz 242 -4.390159 9 C s
214 -4.320859 8 C px 300 -3.780288 11 O s
341 3.681981 13 O py 272 3.641241 10 N px
274 3.430331 10 N pz 68 -3.249659 3 O s
Vector 250 Occ=0.000000D+00 E= 2.670875D+00
MO Center= -8.6D-01, 6.0D-02, -9.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.487270 2 N py 68 7.383477 3 O s
99 -6.595149 4 C py 10 -6.267852 1 O s
242 -5.288411 9 C s 215 3.817186 8 C py
130 -3.660377 5 C s 275 3.524922 10 N s
372 -3.356614 14 O s 188 3.019414 7 C s
Vector 251 Occ=0.000000D+00 E= 2.724532D+00
MO Center= -4.2D-02, -6.1D-01, 1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.124343 9 C s 339 -7.031340 13 O s
300 6.249959 11 O s 184 -5.914346 7 C s
214 5.525036 8 C px 216 5.426080 8 C pz
272 -5.185861 10 N px 274 -5.168153 10 N pz
215 4.734974 8 C py 41 -4.067609 2 N py
Vector 252 Occ=0.000000D+00 E= 2.741283D+00
MO Center= 1.4D-01, 5.9D-01, 9.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.484397 9 C px 210 0.477157 8 C px
181 0.452966 7 C px 94 0.440503 4 C px
183 -0.429140 7 C pz 212 -0.419581 8 C pz
235 -0.408155 9 C px 96 -0.402039 4 C pz
206 -0.402732 8 C px 241 -0.402786 9 C pz
Vector 253 Occ=0.000000D+00 E= 2.760296D+00
MO Center= -1.9D-01, 4.5D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.533529 10 N s 41 -4.049992 2 N py
115 -3.962310 4 C dyz 112 -3.783696 4 C dxy
68 -3.609494 3 O s 399 3.586826 16 H s
10 2.913839 1 O s 130 -2.800425 5 C s
343 -2.774457 13 O s 231 -2.698015 8 C dyz
Vector 254 Occ=0.000000D+00 E= 2.840635D+00
MO Center= -1.6D+00, 3.9D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.422472 2 N s 39 4.919175 2 N s
213 4.493988 8 C s 126 -4.008922 5 C s
114 -3.692914 4 C dyy 14 -3.508206 1 O s
72 -3.433782 3 O s 155 3.316987 6 C s
245 -3.114267 9 C pz 271 -3.072524 10 N s
Vector 255 Occ=0.000000D+00 E= 2.880302D+00
MO Center= 1.2D+00, -1.2D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.621930 14 O s 271 -7.543763 10 N s
242 5.340232 9 C s 155 -4.955619 6 C s
275 -4.951977 10 N s 321 -3.826846 12 H s
304 3.678482 11 O s 184 3.620261 7 C s
186 3.627698 7 C py 216 3.479506 8 C pz
Vector 256 Occ=0.000000D+00 E= 2.881771D+00
MO Center= 4.4D-01, -2.4D-01, 4.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.217784 9 C s 322 3.001501 12 H s
399 -2.528146 16 H s 126 -2.511803 5 C s
159 2.497443 6 C s 259 2.367554 9 C dyy
257 2.304291 9 C dxy 368 2.305312 14 O s
115 2.261670 4 C dyz 229 -2.258985 8 C dxz
Vector 257 Occ=0.000000D+00 E= 2.952949D+00
MO Center= -2.3D-01, 7.2D-02, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.980444 4 C px 96 -0.922341 4 C pz
210 -0.882565 8 C px 212 0.830647 8 C pz
90 -0.696609 4 C px 92 0.654695 4 C pz
206 0.623039 8 C px 208 -0.585868 8 C pz
44 0.361836 2 N px 46 -0.339748 2 N pz
Vector 258 Occ=0.000000D+00 E= 2.953683D+00
MO Center= -1.0D-01, 1.5D+00, -2.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.047371 5 C px 125 -0.984718 5 C pz
119 -0.771959 5 C px 121 0.726083 5 C pz
112 -0.610217 4 C dxy 115 0.569628 4 C dyz
181 -0.467998 7 C px 183 0.441862 7 C pz
239 -0.442110 9 C px 241 0.417168 9 C pz
Vector 259 Occ=0.000000D+00 E= 2.983996D+00
MO Center= 5.6D-01, 2.7D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.976773 7 C px 183 -0.923355 7 C pz
239 -0.717449 9 C px 177 -0.687415 7 C px
241 0.672058 9 C pz 179 0.647265 7 C pz
235 0.502072 9 C px 237 -0.472546 9 C pz
227 -0.435681 8 C dxx 232 0.424468 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.994064D+00
MO Center= 2.4D-01, 6.9D-01, 1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.815308 6 C px 154 -0.767104 6 C pz
210 -0.647581 8 C px 239 0.639485 9 C px
212 0.608429 8 C pz 148 -0.603267 6 C px
241 -0.601130 9 C pz 150 0.568432 6 C pz
94 -0.469956 4 C px 206 0.447281 8 C px
Vector 261 Occ=0.000000D+00 E= 3.035259D+00
MO Center= 1.6D+00, -4.2D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
322 -3.547851 12 H s 275 3.385798 10 N s
184 3.021681 7 C s 300 -2.949441 11 O s
368 2.440227 14 O s 159 -2.260147 6 C s
219 2.270077 8 C py 321 2.115561 12 H s
339 1.869648 13 O s 220 -1.700195 8 C pz
Vector 262 Occ=0.000000D+00 E= 3.132332D+00
MO Center= -3.7D-01, 9.3D-01, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.348469 8 C s 126 5.273287 5 C s
389 4.892583 15 H s 242 -4.374790 9 C s
215 4.293907 8 C py 244 -4.232239 9 C py
399 -4.110680 16 H s 128 -3.898357 5 C py
343 3.832973 13 O s 122 -3.324445 5 C s
Vector 263 Occ=0.000000D+00 E= 3.169050D+00
MO Center= 2.4D-01, 6.2D-01, 1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.846719 3 O s 45 3.801959 2 N py
213 2.907007 8 C s 242 -2.777497 9 C s
14 -2.377709 1 O s 249 -1.865325 9 C pz
343 -1.859275 13 O s 372 -1.681966 14 O s
43 -1.669353 2 N s 278 -1.660753 10 N pz
Vector 264 Occ=0.000000D+00 E= 3.200910D+00
MO Center= 7.1D-02, 6.6D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.600655 9 C dxy 260 -0.585570 9 C dyz
181 0.538185 7 C px 218 -0.531646 8 C px
152 -0.524325 6 C px 183 -0.508020 7 C pz
102 -0.502610 4 C px 220 0.500347 8 C pz
154 0.496011 6 C pz 123 0.492437 5 C px
Vector 265 Occ=0.000000D+00 E= 3.215706D+00
MO Center= 1.2D-01, 6.0D-01, 7.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.529705 4 C dxy 109 -0.504607 4 C dyz
193 0.497491 7 C dxy 196 -0.461130 7 C dyz
112 -0.456416 4 C dxy 115 0.417999 4 C dyz
255 -0.409062 9 C dzz 250 0.386152 9 C dxx
221 -0.379029 8 C dxx 226 0.369535 8 C dzz
Vector 266 Occ=0.000000D+00 E= 3.264273D+00
MO Center= 2.6D-01, 8.9D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.559003 6 C px 154 -0.518817 6 C pz
164 0.399213 6 C dxy 98 -0.396691 4 C px
167 -0.394454 6 C dyz 148 -0.392275 6 C px
254 0.388953 9 C dyz 135 0.379325 5 C dxy
150 0.363953 6 C pz 170 -0.361611 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.267439D+00
MO Center= -3.6D-01, 3.2D-01, -4.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.300994 9 C s 213 -6.339763 8 C s
126 6.131813 5 C s 97 -5.803844 4 C s
43 5.536064 2 N s 184 5.214993 7 C s
72 -3.707246 3 O s 343 -3.323808 13 O s
244 3.305628 9 C py 14 -2.985508 1 O s
Vector 268 Occ=0.000000D+00 E= 3.317435D+00
MO Center= 6.5D-01, -1.2D+00, 8.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.070719 10 N s 304 -8.141370 11 O s
300 7.129921 11 O s 213 5.561078 8 C s
72 4.897179 3 O s 159 -4.769635 6 C s
339 4.485473 13 O s 68 -3.977780 3 O s
368 -3.554217 14 O s 343 -3.442402 13 O s
Vector 269 Occ=0.000000D+00 E= 3.361541D+00
MO Center= -1.4D-01, 1.1D-02, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.292310 2 N s 242 -10.233277 9 C s
14 -7.252292 1 O s 213 6.454589 8 C s
343 6.211162 13 O s 368 -6.020765 14 O s
97 5.546099 4 C s 10 4.740719 1 O s
244 -4.683498 9 C py 159 4.600932 6 C s
Vector 270 Occ=0.000000D+00 E= 3.383183D+00
MO Center= -1.4D+00, 7.6D-01, -1.5D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.353763 1 O s 72 -9.985010 3 O s
10 -9.904770 1 O s 45 -8.665586 2 N py
68 7.946839 3 O s 242 -4.118624 9 C s
213 4.073784 8 C s 368 -3.922630 14 O s
99 -2.860235 4 C py 126 2.815398 5 C s
Vector 271 Occ=0.000000D+00 E= 3.392474D+00
MO Center= 1.0D+00, -1.2D+00, 1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.334165 11 O s 300 -12.113304 11 O s
343 -10.515586 13 O s 339 7.661536 13 O s
278 -7.164221 10 N pz 276 -7.101724 10 N px
72 5.701915 3 O s 14 -5.557172 1 O s
45 5.236239 2 N py 368 -5.215586 14 O s
Vector 272 Occ=0.000000D+00 E= 3.412197D+00
MO Center= -5.2D-01, -3.3D-01, -5.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.665800 2 N s 72 -7.684748 3 O s
343 -7.359117 13 O s 68 6.151806 3 O s
339 5.621449 13 O s 275 4.819514 10 N s
97 4.635256 4 C s 368 4.138469 14 O s
188 3.388790 7 C s 126 -2.824303 5 C s
Vector 273 Occ=0.000000D+00 E= 3.423708D+00
MO Center= -3.0D-01, 2.8D-01, -3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.786852 9 C s 159 6.731611 6 C s
343 6.379720 13 O s 130 -6.103974 5 C s
339 -5.739272 13 O s 275 -5.624332 10 N s
101 -4.390455 4 C s 133 -3.581086 5 C pz
131 -3.552198 5 C px 14 -3.530508 1 O s
Vector 274 Occ=0.000000D+00 E= 3.438591D+00
MO Center= 1.5D-02, 5.6D-01, -3.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.384694 9 C s 39 -3.730079 2 N s
97 -3.345169 4 C s 130 3.245690 5 C s
343 3.106124 13 O s 133 3.075311 5 C pz
131 2.939476 5 C px 159 -2.875419 6 C s
188 -2.868585 7 C s 126 2.830293 5 C s
Vector 275 Occ=0.000000D+00 E= 3.440589D+00
MO Center= -1.6D-01, 6.9D-01, -2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.766152 4 C dxy 254 -0.742833 9 C dyz
251 0.737044 9 C dxy 135 0.582814 5 C dxy
257 -0.549339 9 C dxy 140 0.538137 5 C dxx
115 -0.533028 4 C dyz 133 -0.532248 5 C pz
260 0.526757 9 C dyz 130 -0.511992 5 C s
Vector 276 Occ=0.000000D+00 E= 3.461925D+00
MO Center= -1.5D-01, 7.0D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.582538 4 C s 43 -4.982521 2 N s
126 -4.257593 5 C s 242 -4.169196 9 C s
159 -4.126472 6 C s 130 3.851106 5 C s
72 3.335133 3 O s 93 -3.266787 4 C s
101 3.224773 4 C s 389 -3.064763 15 H s
Vector 277 Occ=0.000000D+00 E= 3.475448D+00
MO Center= 3.1D-01, 8.7D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.772853 7 C dxy 196 -0.733483 7 C dyz
199 -0.644209 7 C dxy 202 0.606977 7 C dyz
167 0.494484 6 C dyz 164 -0.483133 6 C dxy
243 0.482915 9 C px 214 -0.462385 8 C px
225 0.463791 8 C dyz 222 -0.459792 8 C dxy
Vector 278 Occ=0.000000D+00 E= 3.497885D+00
MO Center= 3.9D-01, 6.0D-01, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 0.537118 7 C dzz 203 -0.517551 7 C dzz
192 -0.507322 7 C dxx 43 0.496191 2 N s
187 -0.487823 7 C pz 250 -0.482215 9 C dxx
164 -0.470232 6 C dxy 198 0.470219 7 C dxx
255 0.467346 9 C dzz 216 0.442117 8 C pz
Vector 279 Occ=0.000000D+00 E= 3.500816D+00
MO Center= 4.0D-02, 9.4D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.562657 2 N s 97 -5.824758 4 C s
368 4.511464 14 O s 130 -3.921801 5 C s
159 3.927124 6 C s 14 -3.882303 1 O s
10 3.609216 1 O s 242 3.594761 9 C s
133 -3.374429 5 C pz 131 -3.262641 5 C px
Vector 280 Occ=0.000000D+00 E= 3.532242D+00
MO Center= 1.7D-01, 7.7D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.688417 5 C dxy 138 -0.649005 5 C dyz
144 0.496583 5 C dyz 141 -0.483071 5 C dxy
228 -0.483712 8 C dxy 192 -0.480162 7 C dxx
100 0.474193 4 C pz 202 -0.456110 7 C dyz
222 0.454661 8 C dxy 197 0.447450 7 C dzz
Vector 281 Occ=0.000000D+00 E= 3.534637D+00
MO Center= 3.0D-01, 3.0D-01, 2.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.455695 9 C s 155 -7.751046 6 C s
275 -5.840974 10 N s 368 4.238731 14 O s
339 -3.893693 13 O s 99 3.168790 4 C py
151 2.906646 6 C s 304 2.906601 11 O s
216 2.891556 8 C pz 229 2.886565 8 C dxz
Vector 282 Occ=0.000000D+00 E= 3.595708D+00
MO Center= -1.1D-01, 1.9D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.175166 9 C s 97 -7.857807 4 C s
213 -5.036882 8 C s 244 4.129876 9 C py
238 -3.407094 9 C s 100 -3.332737 4 C pz
155 -3.214753 6 C s 98 -2.972107 4 C px
126 2.833687 5 C s 72 2.441644 3 O s
Vector 283 Occ=0.000000D+00 E= 3.616820D+00
MO Center= 1.8D-01, 9.1D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.890093 8 C s 126 4.662132 5 C s
275 4.080993 10 N s 130 -3.891988 5 C s
271 3.214127 10 N s 188 3.066903 7 C s
43 -2.987112 2 N s 304 -2.984596 11 O s
372 -2.892647 14 O s 159 2.812097 6 C s
Vector 284 Occ=0.000000D+00 E= 3.632039D+00
MO Center= 5.0D-01, 8.3D-01, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.369943 6 C s 368 4.166436 14 O s
215 -3.853199 8 C py 186 -3.337373 7 C py
213 -3.237968 8 C s 126 -2.956932 5 C s
130 -2.751590 5 C s 129 -2.736691 5 C pz
14 -2.542678 1 O s 159 2.457042 6 C s
Vector 285 Occ=0.000000D+00 E= 3.660221D+00
MO Center= 5.0D-02, 3.0D-01, 2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.751830 4 C dxy 112 -0.748152 4 C dxy
115 0.745760 4 C dyz 109 -0.716754 4 C dyz
227 -0.647420 8 C dxx 232 0.629973 8 C dzz
221 0.591941 8 C dxx 226 -0.565929 8 C dzz
245 0.538392 9 C pz 199 -0.501821 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.669826D+00
MO Center= -2.6D-01, 6.5D-01, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.303760 5 C s 99 -6.984186 4 C py
213 -5.591440 8 C s 245 4.565081 9 C pz
243 4.352611 9 C px 39 -3.726915 2 N s
41 3.722373 2 N py 216 3.153883 8 C pz
214 2.978715 8 C px 98 -2.905488 4 C px
Vector 287 Occ=0.000000D+00 E= 3.684103D+00
MO Center= 9.1D-02, 4.9D-01, 5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.370832 4 C py 184 5.220232 7 C s
126 -5.127714 5 C s 186 -4.317880 7 C py
215 -4.045612 8 C py 214 -3.542889 8 C px
216 -3.381860 8 C pz 128 2.782926 5 C py
155 2.779086 6 C s 245 -2.656355 9 C pz
Vector 288 Occ=0.000000D+00 E= 3.704383D+00
MO Center= 7.6D-01, 4.2D-01, 7.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.701362 7 C s 275 -6.344142 10 N s
97 -4.774366 4 C s 213 4.232386 8 C s
159 3.875206 6 C s 214 -3.708440 8 C px
216 -3.618850 8 C pz 300 -3.607080 11 O s
304 3.593810 11 O s 215 -3.457016 8 C py
Vector 289 Occ=0.000000D+00 E= 3.706322D+00
MO Center= 2.7D-01, 9.0D-01, 2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.836393 6 C dxy 167 -0.745377 6 C dyz
170 -0.662989 6 C dxy 115 0.604689 4 C dyz
193 0.593286 7 C dxy 173 0.579198 6 C dyz
112 -0.570117 4 C dxy 199 -0.562470 7 C dxy
109 -0.547625 4 C dyz 196 -0.540045 7 C dyz
Vector 290 Occ=0.000000D+00 E= 3.718592D+00
MO Center= 3.7D-01, 2.9D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.396910 8 C dxy 231 -1.216057 8 C dyz
222 -1.025165 8 C dxy 225 0.915943 8 C dyz
198 0.685093 7 C dxx 203 -0.630574 7 C dzz
141 -0.467476 5 C dxy 192 -0.452083 7 C dxx
276 -0.439312 10 N px 278 0.439597 10 N pz
Vector 291 Occ=0.000000D+00 E= 3.732786D+00
MO Center= -6.4D-02, 8.1D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.866583 9 C dxy 260 -0.739809 9 C dyz
251 -0.616262 9 C dxy 116 0.592271 4 C dzz
111 -0.562531 4 C dxx 254 0.539867 9 C dyz
163 0.500101 6 C dxx 110 -0.482321 4 C dzz
98 -0.477403 4 C px 168 -0.478776 6 C dzz
Vector 292 Occ=0.000000D+00 E= 3.760527D+00
MO Center= 4.8D-01, 6.5D-01, 4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.069997 4 C s 155 13.665425 6 C s
126 -13.217482 5 C s 242 -12.844671 9 C s
184 -12.215075 7 C s 213 11.880523 8 C s
244 -8.217474 9 C py 215 7.213458 8 C py
100 5.160401 4 C pz 98 4.648626 4 C px
Vector 293 Occ=0.000000D+00 E= 3.761159D+00
MO Center= -2.3D-02, 6.5D-01, -9.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.855500 4 C s 155 1.805317 6 C s
126 -1.739507 5 C s 242 -1.687879 9 C s
184 -1.607780 7 C s 213 1.558573 8 C s
244 -1.038729 9 C py 231 -0.999226 8 C dyz
98 0.990638 4 C px 257 -0.957981 9 C dxy
Vector 294 Occ=0.000000D+00 E= 3.811864D+00
MO Center= 5.8D-02, 6.0D-01, 4.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.891159 4 C s 126 -6.826333 5 C s
155 4.718888 6 C s 128 4.200621 5 C py
186 -2.876768 7 C py 98 2.721269 4 C px
242 -2.717239 9 C s 100 2.697179 4 C pz
157 -2.396373 6 C py 213 -2.222247 8 C s
Vector 295 Occ=0.000000D+00 E= 3.860665D+00
MO Center= 6.4D-01, 1.3D+00, 5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.502240 6 C s 184 -14.414074 7 C s
213 10.596528 8 C s 126 -8.714780 5 C s
215 6.655046 8 C py 242 -6.102725 9 C s
97 5.857594 4 C s 187 5.348605 7 C pz
185 5.150434 7 C px 157 -4.500786 6 C py
Vector 296 Occ=0.000000D+00 E= 3.870995D+00
MO Center= 9.3D-02, 5.2D-01, 4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.556175 7 C s 126 4.176075 5 C s
242 -4.060192 9 C s 399 3.333637 16 H s
115 2.651207 4 C dyz 112 2.610509 4 C dxy
258 -2.531986 9 C dxz 99 -2.462772 4 C py
41 2.366329 2 N py 275 -2.330241 10 N s
Vector 297 Occ=0.000000D+00 E= 3.873835D+00
MO Center= 3.6D-01, 6.6D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.249255 4 C dxy 199 -0.838244 7 C dxy
174 -0.768326 6 C dzz 202 0.734825 7 C dyz
115 -0.730849 4 C dyz 140 0.714414 5 C dxx
256 -0.656103 9 C dxx 106 -0.605242 4 C dxy
231 0.594484 8 C dyz 227 -0.582606 8 C dxx
Vector 298 Occ=0.000000D+00 E= 3.902574D+00
MO Center= 1.9D-01, -8.8D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.952145 10 N px 270 -0.894940 10 N pz
264 -0.713697 10 N px 218 -0.686673 8 C px
266 0.670567 10 N pz 220 0.643209 8 C pz
36 -0.614408 2 N px 276 0.617050 10 N px
38 0.577239 2 N pz 278 -0.576385 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.913101D+00
MO Center= 6.9D-02, 6.9D-01, 8.8D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.435831 9 C s 213 -5.546621 8 C s
155 -4.988664 6 C s 97 -4.224611 4 C s
184 3.483378 7 C s 99 3.197010 4 C py
144 -2.621961 5 C dyz 141 -2.436105 5 C dxy
186 2.368892 7 C py 202 -2.301682 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.928391D+00
MO Center= -8.7D-01, 2.7D-01, -9.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.987647 2 N px 38 -0.926691 2 N pz
32 -0.727187 2 N px 260 0.709549 9 C dyz
257 -0.688567 9 C dxy 34 0.683044 2 N pz
102 -0.657438 4 C px 104 0.624680 4 C pz
100 -0.605685 4 C pz 98 0.593939 4 C px
Vector 301 Occ=0.000000D+00 E= 3.967916D+00
MO Center= 4.1D-01, 4.9D-01, 3.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.134846 8 C s 184 -2.505825 7 C s
97 -2.335726 4 C s 201 -2.322849 7 C dyy
43 2.036342 2 N s 122 1.955267 5 C s
258 1.809463 9 C dxz 142 1.763496 5 C dxz
215 1.746298 8 C py 180 -1.653237 7 C s
Vector 302 Occ=0.000000D+00 E= 3.980040D+00
MO Center= 1.8D+00, -3.0D-02, 1.9D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.960373 7 C dxy 202 -0.915764 7 C dyz
324 -0.817741 12 H px 218 -0.792026 8 C px
326 0.772538 12 H pz 220 0.738163 8 C pz
189 0.592890 7 C px 191 -0.575243 7 C pz
327 0.543175 12 H px 231 -0.523364 8 C dyz
Vector 303 Occ=0.000000D+00 E= 4.059491D+00
MO Center= 8.2D-02, 8.2D-01, 9.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.543550 7 C s 213 -3.661398 8 C s
115 -3.196614 4 C dyz 242 3.037795 9 C s
155 -2.866977 6 C s 142 -2.761477 5 C dxz
112 -2.702823 4 C dxy 202 -2.522451 7 C dyz
97 -2.367928 4 C s 114 2.231944 4 C dyy
Vector 304 Occ=0.000000D+00 E= 4.110050D+00
MO Center= -7.1D-01, -1.3D+00, -6.3D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.837672 16 H px 404 -0.786293 16 H pz
405 -0.764511 16 H px 407 0.717948 16 H pz
257 -0.676350 9 C dxy 260 0.672026 9 C dyz
254 -0.589699 9 C dyz 251 0.585835 9 C dxy
218 -0.356676 8 C px 220 0.327034 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.128034D+00
MO Center= -5.4D-01, 2.5D+00, -8.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.358954 8 C s 97 1.318099 4 C s
126 -1.282014 5 C s 155 1.105360 6 C s
184 -1.023414 7 C s 242 -0.972887 9 C s
392 -0.867807 15 H px 257 -0.803370 9 C dxy
394 0.752451 15 H pz 395 0.752830 15 H px
Vector 306 Occ=0.000000D+00 E= 4.128759D+00
MO Center= -1.1D-01, 4.9D-01, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.368246 8 C s 97 8.266450 4 C s
126 -7.873132 5 C s 155 6.915577 6 C s
184 -6.436683 7 C s 242 -6.174523 9 C s
257 -3.987023 9 C dxy 201 3.890245 7 C dyy
209 -3.751164 8 C s 114 -3.695762 4 C dyy
Vector 307 Occ=0.000000D+00 E= 4.200366D+00
MO Center= 3.7D-01, 4.2D-01, 3.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.198571 9 C s 213 -6.242967 8 C s
126 -3.262949 5 C s 216 3.269888 8 C pz
260 -3.154848 9 C dyz 257 -3.097800 9 C dxy
214 3.061139 8 C px 399 3.068311 16 H s
339 -2.775157 13 O s 122 2.547633 5 C s
Vector 308 Occ=0.000000D+00 E= 4.217021D+00
MO Center= -2.3D-02, 9.0D-02, -3.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.615619 7 C s 213 -5.283222 8 C s
231 3.005284 8 C dyz 186 -2.601650 7 C py
113 2.555517 4 C dxz 228 2.538050 8 C dxy
214 -2.497265 8 C px 216 -2.473824 8 C pz
126 -2.425724 5 C s 273 2.130453 10 N py
Vector 309 Occ=0.000000D+00 E= 4.227179D+00
MO Center= 1.0D-01, 1.1D+00, 1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.745144 9 C s 389 -5.146343 15 H s
97 -4.408946 4 C s 99 4.052319 4 C py
144 -3.952083 5 C dyz 143 3.601780 5 C dyy
141 -3.189886 5 C dxy 122 2.882493 5 C s
126 -2.849097 5 C s 244 2.382707 9 C py
Vector 310 Occ=0.000000D+00 E= 4.303104D+00
MO Center= 4.7D-01, 4.5D-01, 4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.031063 9 C s 399 5.306186 16 H s
238 -5.055232 9 C s 155 -4.862925 6 C s
259 -4.706749 9 C dyy 151 3.382407 6 C s
122 -3.330367 5 C s 97 -2.941536 4 C s
201 -2.887110 7 C dyy 113 2.757378 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.342484D+00
MO Center= 8.0D-02, 8.9D-02, 7.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.717549 8 C s 155 -4.686441 6 C s
271 -2.694621 10 N s 99 2.676053 4 C py
245 -2.257324 9 C pz 243 -1.968197 9 C px
126 1.896298 5 C s 244 1.685831 9 C py
127 1.675173 5 C px 129 1.672628 5 C pz
Vector 312 Occ=0.000000D+00 E= 4.356798D+00
MO Center= -4.4D-01, 1.0D+00, -5.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.950585 4 C s 242 -5.517574 9 C s
184 3.709942 7 C s 155 -3.063636 6 C s
126 -2.805123 5 C s 201 -2.081025 7 C dyy
93 -1.739363 4 C s 128 1.642870 5 C py
127 1.621758 5 C px 151 1.620085 6 C s
Vector 313 Occ=0.000000D+00 E= 4.387007D+00
MO Center= 1.0D+00, -5.8D-02, 1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.743765 16 H s 238 3.568762 9 C s
259 3.455159 9 C dyy 322 3.214240 12 H s
180 2.893060 7 C s 275 2.876466 10 N s
372 -2.531639 14 O s 304 -2.455076 11 O s
184 -2.312369 7 C s 201 2.285878 7 C dyy
Vector 314 Occ=0.000000D+00 E= 4.404830D+00
MO Center= 4.2D-01, 2.5D-02, 4.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.575061 9 C s 97 -3.188762 4 C s
155 3.103033 6 C s 213 -3.061030 8 C s
99 2.947518 4 C py 186 -2.883949 7 C py
126 -2.199203 5 C s 231 -2.157207 8 C dyz
322 -1.877483 12 H s 228 -1.778019 8 C dxy
Vector 315 Occ=0.000000D+00 E= 4.455026D+00
MO Center= 6.9D-01, 4.8D-01, 6.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.636172 5 C s 97 4.221630 4 C s
155 3.568066 6 C s 114 -2.730241 4 C dyy
184 -2.405171 7 C s 151 -1.988905 6 C s
113 1.796969 4 C dxz 244 -1.747150 9 C py
202 -1.679138 7 C dyz 199 -1.510759 7 C dxy
Vector 316 Occ=0.000000D+00 E= 4.511565D+00
MO Center= 7.2D-01, 3.6D-01, 7.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.584145 4 C s 213 -3.142087 8 C s
368 2.849788 14 O s 114 -2.779628 4 C dyy
159 -2.451889 6 C s 130 2.310948 5 C s
187 -2.161204 7 C pz 185 -2.133998 7 C px
113 2.113656 4 C dxz 128 1.958903 5 C py
Vector 317 Occ=0.000000D+00 E= 4.550048D+00
MO Center= -7.4D-02, -1.8D-02, -7.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.617368 5 C s 159 -3.519424 6 C s
155 3.068593 6 C s 101 2.625867 4 C s
133 2.474745 5 C pz 188 -2.394774 7 C s
190 -2.406127 7 C py 131 2.357269 5 C px
103 2.229404 4 C py 242 -2.057260 9 C s
Vector 318 Occ=0.000000D+00 E= 4.600996D+00
MO Center= -7.0D-01, 3.6D-01, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.067080 4 C py 215 -4.988595 8 C py
244 4.658136 9 C py 186 -4.457516 7 C py
242 4.236233 9 C s 97 -3.620050 4 C s
245 -3.378885 9 C pz 213 -2.853244 8 C s
243 -2.752084 9 C px 127 2.630945 5 C px
Vector 319 Occ=0.000000D+00 E= 4.633615D+00
MO Center= 2.2D-01, -2.7D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.601586 8 C s 99 5.312030 4 C py
231 -5.222353 8 C dyz 260 -5.052275 9 C dyz
257 -4.982363 9 C dxy 228 -4.893329 8 C dxy
126 -4.151057 5 C s 114 -4.081922 4 C dyy
245 -4.044514 9 C pz 186 -4.014538 7 C py
Vector 320 Occ=0.000000D+00 E= 4.764024D+00
MO Center= 1.1D-01, 3.2D-01, 9.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.342184 7 C s 97 -3.064838 4 C s
126 -2.977041 5 C s 389 2.846387 15 H s
368 -2.513550 14 O s 200 2.366599 7 C dxz
93 2.091261 4 C s 143 -1.886650 5 C dyy
130 -1.860835 5 C s 39 1.777085 2 N s
Vector 321 Occ=0.000000D+00 E= 4.833173D+00
MO Center= -3.0D-01, -2.6D-01, -2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.698422 16 H s 259 -4.154547 9 C dyy
242 -2.956126 9 C s 230 2.893663 8 C dyy
257 -2.828239 9 C dxy 238 -2.711498 9 C s
209 2.578533 8 C s 93 2.489445 4 C s
113 2.345032 4 C dxz 260 -2.225401 9 C dyz
Vector 322 Occ=0.000000D+00 E= 4.856324D+00
MO Center= -2.8D-01, 4.3D-01, -3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.186269 6 C s 242 -3.807663 9 C s
389 -3.361276 15 H s 271 3.021145 10 N s
39 2.234209 2 N s 151 -2.232753 6 C s
144 -2.010789 5 C dyz 257 -1.957243 9 C dxy
143 1.919919 5 C dyy 184 -1.927940 7 C s
Vector 323 Occ=0.000000D+00 E= 4.934468D+00
MO Center= 4.8D-01, -1.3D+00, 6.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.843996 10 N dxx 284 -0.800381 10 N dzz
285 -0.795867 10 N dxx 290 0.747298 10 N dzz
283 -0.526845 10 N dyz 289 0.526903 10 N dyz
48 0.473800 2 N dxy 227 0.459198 8 C dxx
54 -0.440528 2 N dxy 232 -0.425364 8 C dzz
Vector 324 Occ=0.000000D+00 E= 4.942584D+00
MO Center= -2.2D-01, -1.4D-01, -2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.841447 2 N s 271 -3.762234 10 N s
213 2.548580 8 C s 273 -1.972251 10 N py
126 -1.820129 5 C s 230 1.575525 8 C dyy
114 -1.381236 4 C dyy 231 -1.358750 8 C dyz
300 1.364991 11 O s 97 -1.335956 4 C s
Vector 325 Occ=0.000000D+00 E= 4.946360D+00
MO Center= -1.1D+00, 1.9D-02, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.211058 2 N dxy 54 -1.171262 2 N dxy
51 -1.110640 2 N dyz 57 1.076747 2 N dyz
112 0.779818 4 C dxy 115 -0.744933 4 C dyz
280 -0.660627 10 N dxy 283 0.654710 10 N dyz
289 -0.586035 10 N dyz 286 0.582827 10 N dxy
Vector 326 Occ=0.000000D+00 E= 4.964192D+00
MO Center= -3.9D-02, -9.1D-01, 4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.083844 10 N dxy 283 -0.961385 10 N dyz
286 -0.964300 10 N dxy 289 0.858469 10 N dyz
51 -0.603254 2 N dyz 57 0.580782 2 N dyz
48 0.558302 2 N dxy 54 -0.546686 2 N dxy
228 -0.535383 8 C dxy 231 0.477285 8 C dyz
Vector 327 Occ=0.000000D+00 E= 4.974004D+00
MO Center= -1.0D+00, -4.6D-02, -1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.847184 2 N dxx 52 -0.842875 2 N dzz
53 -0.739482 2 N dxx 58 0.734806 2 N dzz
280 -0.548183 10 N dxy 286 0.477481 10 N dxy
283 0.445202 10 N dyz 284 -0.413424 10 N dzz
116 0.396473 4 C dzz 111 -0.392128 4 C dxx
Vector 328 Occ=0.000000D+00 E= 5.104371D+00
MO Center= 9.9D-01, -1.8D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.864869 11 O px 299 -0.812152 11 O pz
293 -0.706566 11 O px 295 0.663801 11 O pz
301 -0.565975 11 O px 336 -0.566548 13 O px
303 0.530945 11 O pz 338 0.530539 13 O pz
332 0.468027 13 O px 334 -0.438165 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.126641D+00
MO Center= -7.9D-01, -4.5D-01, -8.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.639814 3 O px 67 -0.600896 3 O pz
297 -0.602402 11 O px 7 -0.570662 1 O px
299 0.565922 11 O pz 9 0.536153 1 O pz
61 -0.524815 3 O px 63 0.492912 3 O pz
293 0.485029 11 O px 3 0.468992 1 O px
Vector 330 Occ=0.000000D+00 E= 5.130086D+00
MO Center= -1.5D-01, -1.5D+00, -1.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.868637 13 O px 338 -0.816298 13 O pz
332 -0.702774 13 O px 334 0.660557 13 O pz
340 -0.624631 13 O px 342 0.587903 13 O pz
276 -0.569449 10 N px 7 -0.538364 1 O px
278 0.531834 10 N pz 9 0.505697 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.139912D+00
MO Center= -2.0D+00, 4.3D-01, -2.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.811597 3 O px 67 -0.764695 3 O pz
7 0.736625 1 O px 44 -0.714398 2 N px
9 -0.691510 1 O pz 46 0.669026 2 N pz
61 -0.654836 3 O px 63 0.616913 3 O pz
69 -0.600341 3 O px 3 -0.593591 1 O px
Vector 332 Occ=0.000000D+00 E= 5.151982D+00
MO Center= -3.4D-01, -7.2D-01, -3.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.825777 9 C s 257 2.802578 9 C dxy
231 2.750072 8 C dyz 184 2.635146 7 C s
260 2.640791 9 C dyz 155 -2.571555 6 C s
228 2.555860 8 C dxy 130 2.491161 5 C s
159 -2.370861 6 C s 399 -2.375740 16 H s
Vector 333 Occ=0.000000D+00 E= 5.161227D+00
MO Center= -8.3D-01, 1.6D+00, -1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.546384 5 C pz 131 2.332388 5 C px
159 -2.278354 6 C s 188 -1.751334 7 C s
101 1.639950 4 C s 271 1.614022 10 N s
126 -1.572330 5 C s 390 1.509637 15 H s
99 1.463045 4 C py 72 1.435827 3 O s
Vector 334 Occ=0.000000D+00 E= 5.178437D+00
MO Center= 1.9D+00, 6.7D-01, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.131856 14 O px 367 -1.067445 14 O pz
189 -0.981295 7 C px 191 0.927990 7 C pz
361 -0.900974 14 O px 363 0.850114 14 O pz
369 -0.846468 14 O px 218 0.826737 8 C px
371 0.797526 14 O pz 220 -0.778763 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.226582D+00
MO Center= -2.0D-01, -1.2D+00, -1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.908487 13 O s 159 2.833501 6 C s
130 -2.616771 5 C s 101 -2.483968 4 C s
14 2.441347 1 O s 45 -2.405835 2 N py
249 2.116308 9 C pz 188 1.919421 7 C s
242 -1.888815 9 C s 184 -1.879041 7 C s
Vector 336 Occ=0.000000D+00 E= 5.229952D+00
MO Center= -1.1D+00, 1.3D-01, -1.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.088522 6 C s 130 -3.539984 5 C s
101 -3.352505 4 C s 45 -3.271266 2 N py
188 3.123707 7 C s 72 -3.064039 3 O s
131 -2.856516 5 C px 133 -2.780710 5 C pz
132 -2.715809 5 C py 14 2.543973 1 O s
Vector 337 Occ=0.000000D+00 E= 5.243161D+00
MO Center= 9.9D-01, -1.4D+00, 1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.235321 11 O s 275 -3.695804 10 N s
130 2.851725 5 C s 278 -2.670343 10 N pz
276 -2.485411 10 N px 249 -2.084135 9 C pz
101 2.021481 4 C s 162 1.965935 6 C pz
72 1.915381 3 O s 188 -1.921846 7 C s
Vector 338 Occ=0.000000D+00 E= 5.246924D+00
MO Center= -1.2D+00, -1.8D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.706786 2 N s 275 -3.586523 10 N s
72 -2.124580 3 O s 343 2.124115 13 O s
14 -2.094295 1 O s 219 -1.730898 8 C py
113 1.688920 4 C dxz 188 -1.446611 7 C s
104 1.301605 4 C pz 277 1.298552 10 N py
Vector 339 Occ=0.000000D+00 E= 5.336809D+00
MO Center= 1.9D-01, 6.1D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.966349 10 N s 182 -2.313344 7 C py
95 1.990660 4 C py 39 -1.829320 2 N s
186 -1.751503 7 C py 154 1.671264 6 C pz
115 1.598696 4 C dyz 125 1.556915 5 C pz
202 1.564230 7 C dyz 123 1.541285 5 C px
Vector 340 Occ=0.000000D+00 E= 5.373283D+00
MO Center= -5.7D-01, -4.8D-02, -6.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.275188 2 N s 242 -6.436506 9 C s
271 5.744409 10 N s 126 -5.460096 5 C s
155 4.592920 6 C s 184 -4.413200 7 C s
114 -4.022681 4 C dyy 97 3.866947 4 C s
213 3.351232 8 C s 93 -3.166750 4 C s
Vector 341 Occ=0.000000D+00 E= 5.499918D+00
MO Center= -2.5D-01, -4.9D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.474134 10 N s 39 -7.578233 2 N s
215 4.846642 8 C py 184 -2.902050 7 C s
126 2.707747 5 C s 98 -2.649153 4 C px
100 -2.624878 4 C pz 209 -2.351808 8 C s
267 -2.278068 10 N s 93 2.180341 4 C s
Vector 342 Occ=0.000000D+00 E= 5.600131D+00
MO Center= 3.6D-01, -1.1D+00, 4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.554782 10 N dyz 286 -2.376802 10 N dxy
215 2.353809 8 C py 273 1.796830 10 N py
184 -1.764526 7 C s 229 1.603785 8 C dxz
230 -1.575350 8 C dyy 213 1.382170 8 C s
242 -1.333304 9 C s 114 1.275609 4 C dyy
Vector 343 Occ=0.000000D+00 E= 5.640379D+00
MO Center= -6.7D-01, 6.8D-02, -7.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.297027 4 C dyz 230 -1.963798 8 C dyy
126 1.946337 5 C s 112 1.875979 4 C dxy
184 -1.835917 7 C s 229 1.685312 8 C dxz
97 -1.609980 4 C s 42 -1.590119 2 N pz
242 1.595731 9 C s 113 1.516243 4 C dxz
Vector 344 Occ=0.000000D+00 E= 5.678101D+00
MO Center= -4.4D-01, -8.2D-01, -3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.431910 8 C py 273 2.023741 10 N py
228 1.791368 8 C dxy 231 1.788593 8 C dyz
287 -1.718222 10 N dxz 57 -1.684789 2 N dyz
112 -1.611195 4 C dxy 288 1.597610 10 N dyy
115 -1.472895 4 C dyz 100 -1.373892 4 C pz
Vector 345 Occ=0.000000D+00 E= 5.774072D+00
MO Center= -6.3D-01, -1.1D-01, -6.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.999229 4 C dyz 112 3.879191 4 C dxy
242 -3.448572 9 C s 57 2.993936 2 N dyz
54 2.833995 2 N dxy 259 2.797773 9 C dyy
238 2.695655 9 C s 257 2.664810 9 C dxy
228 2.633817 8 C dxy 231 2.622567 8 C dyz
Vector 346 Occ=0.000000D+00 E= 5.952264D+00
MO Center= 1.6D+00, 2.8D-01, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.433306 6 C s 186 -2.429345 7 C py
229 2.218642 8 C dxz 130 -1.996634 5 C s
216 -1.870666 8 C pz 214 -1.817397 8 C px
322 1.742820 12 H s 228 -1.667815 8 C dxy
231 -1.569632 8 C dyz 159 1.545013 6 C s
Vector 347 Occ=0.000000D+00 E= 6.269685D+00
MO Center= 1.5D+00, -2.3D-01, 1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.292004 8 C s 271 1.943922 10 N s
215 1.515484 8 C py 200 -1.447666 7 C dxz
184 -1.261797 7 C s 267 -1.195039 10 N s
130 1.147434 5 C s 367 -1.043803 14 O pz
155 1.001195 6 C s 201 0.985722 7 C dyy
Vector 348 Occ=0.000000D+00 E= 6.386325D+00
MO Center= 1.0D+00, -9.8D-01, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -2.672596 8 C dyz 201 2.576278 7 C dyy
228 -2.489863 8 C dxy 155 2.168676 6 C s
229 -1.790894 8 C dxz 184 -1.762056 7 C s
242 -1.714136 9 C s 97 1.648332 4 C s
213 1.491949 8 C s 287 1.408944 10 N dxz
Vector 349 Occ=0.000000D+00 E= 6.404904D+00
MO Center= -1.5D+00, 5.8D-01, -1.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.194887 4 C dyy 213 -2.528223 8 C s
56 -2.189436 2 N dyy 155 -2.174145 6 C s
184 2.107273 7 C s 126 2.036949 5 C s
122 -1.973240 5 C s 201 -1.962792 7 C dyy
238 -1.955124 9 C s 242 1.708971 9 C s
Vector 350 Occ=0.000000D+00 E= 6.501669D+00
MO Center= 1.1D-01, -1.5D+00, 2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.550530 7 C s 337 1.355224 13 O py
343 1.294730 13 O s 269 1.273804 10 N py
37 -1.235823 2 N py 214 -1.225842 8 C px
99 1.201317 4 C py 216 -1.192676 8 C pz
268 1.162909 10 N px 215 -1.154764 8 C py
Vector 351 Occ=0.000000D+00 E= 6.524433D+00
MO Center= -1.3D+00, -1.9D-01, -1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.143133 2 N py 99 -1.750193 4 C py
242 -1.666598 9 C s 41 1.511689 2 N py
57 -1.413019 2 N dyz 54 -1.355040 2 N dxy
238 -1.293389 9 C s 14 -1.285780 1 O s
66 1.275257 3 O py 72 1.232292 3 O s
Vector 352 Occ=0.000000D+00 E= 6.840700D+00
MO Center= 6.5D-01, -2.6D+00, 9.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.812797 13 O dzz 347 0.761469 13 O dxx
348 -0.646183 13 O dxy 351 0.467012 13 O dyz
312 -0.453799 11 O dyz 309 0.447413 11 O dxy
358 0.399209 13 O dzz 353 -0.373603 13 O dxx
354 0.322636 13 O dxy 357 -0.233830 13 O dyz
Vector 353 Occ=0.000000D+00 E= 6.846875D+00
MO Center= -2.2D+00, 7.0D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.685480 1 O dyz 77 -0.658058 3 O dxy
19 -0.622310 1 O dxy 18 -0.589767 1 O dxx
80 0.532861 3 O dyz 23 0.528985 1 O dzz
81 -0.503174 3 O dzz 76 0.447620 3 O dxx
28 -0.319519 1 O dyz 83 0.301153 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.857482D+00
MO Center= 1.1D+00, -1.3D+00, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.105287 11 O dxy 312 -1.032716 11 O dyz
315 -0.561784 11 O dxy 318 0.527827 11 O dyz
377 0.493816 14 O dxy 380 -0.468005 14 O dyz
348 0.430364 13 O dxy 351 -0.365397 13 O dyz
81 -0.263299 3 O dzz 76 0.253531 3 O dxx
Vector 355 Occ=0.000000D+00 E= 6.862861D+00
MO Center= -1.7D+00, 2.0D-01, -1.8D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.650583 3 O dzz 76 -0.619955 3 O dxx
18 -0.586351 1 O dxx 23 0.563398 1 O dzz
309 0.449948 11 O dxy 312 -0.420354 11 O dyz
77 0.396511 3 O dxy 87 -0.323292 3 O dzz
82 0.305597 3 O dxx 22 0.294468 1 O dyz
Vector 356 Occ=0.000000D+00 E= 6.949069D+00
MO Center= -1.4D+00, 6.7D-02, -1.5D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.241397 2 N s 97 -2.210864 4 C s
155 -1.335655 6 C s 213 -1.337806 8 C s
20 -1.280471 1 O dxz 242 1.159600 9 C s
275 1.102230 10 N s 126 0.935965 5 C s
349 -0.878806 13 O dxz 399 -0.820820 16 H s
Vector 357 Occ=0.000000D+00 E= 6.952560D+00
MO Center= -6.9D-01, -1.7D+00, -5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.358576 2 N s 349 1.224254 13 O dxz
275 -1.096240 10 N s 242 -1.060343 9 C s
78 -1.034771 3 O dxz 100 0.976319 4 C pz
215 -0.913512 8 C py 98 0.862079 4 C px
97 0.759677 4 C s 184 0.702409 7 C s
Vector 358 Occ=0.000000D+00 E= 6.985697D+00
MO Center= -1.8D+00, 5.8D-02, -1.9D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.105066 9 C s 213 -3.249389 8 C s
99 2.530026 4 C py 97 -2.386681 4 C s
41 -1.949537 2 N py 244 1.724952 9 C py
216 1.684433 8 C pz 214 1.582554 8 C px
10 1.190188 1 O s 78 -1.146293 3 O dxz
Vector 359 Occ=0.000000D+00 E= 7.016826D+00
MO Center= 1.3D+00, -2.0D+00, 1.6D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.853709 13 O dxy 351 -0.834608 13 O dyz
308 0.726931 11 O dxx 313 -0.728790 11 O dzz
354 -0.586337 13 O dxy 357 0.574097 13 O dyz
319 0.501440 11 O dzz 314 -0.498294 11 O dxx
377 -0.390856 14 O dxy 380 0.368070 14 O dyz
Vector 360 Occ=0.000000D+00 E= 7.040129D+00
MO Center= -2.2D+00, 6.6D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.838509 1 O dxy 80 -0.751123 3 O dyz
77 0.713250 3 O dxy 22 -0.704243 1 O dyz
25 -0.598607 1 O dxy 54 -0.567398 2 N dxy
86 0.537415 3 O dyz 57 0.530760 2 N dyz
83 -0.512143 3 O dxy 28 0.504379 1 O dyz
Vector 361 Occ=0.000000D+00 E= 7.056598D+00
MO Center= 1.2D+00, -2.0D+00, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 0.746544 13 O dyz 348 -0.710275 13 O dxy
308 0.650649 11 O dxx 313 -0.653354 11 O dzz
357 -0.496605 13 O dyz 347 -0.479585 13 O dxx
354 0.472194 13 O dxy 314 -0.444626 11 O dxx
319 0.443697 11 O dzz 377 0.432453 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.071782D+00
MO Center= 1.9D+00, 5.5D-01, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.939391 14 O dxx 381 -0.900267 14 O dzz
382 -0.618275 14 O dxx 387 0.593002 14 O dzz
380 -0.491714 14 O dyz 203 0.355520 7 C dzz
198 -0.344318 7 C dxx 377 0.344227 14 O dxy
386 0.311640 14 O dyz 369 0.303253 14 O px
Vector 363 Occ=0.000000D+00 E= 7.078175D+00
MO Center= -2.2D+00, 5.3D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.976845 3 O dxy 19 0.959882 1 O dxy
80 0.960829 3 O dyz 22 -0.863487 1 O dyz
83 0.668208 3 O dxy 25 -0.654051 1 O dxy
86 -0.657091 3 O dyz 28 0.588648 1 O dyz
40 -0.387753 2 N px 42 0.364046 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.091410D+00
MO Center= 1.8D+00, -5.2D-02, 1.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.137404 14 O dxy 380 -1.001925 14 O dyz
383 -0.748737 14 O dxy 386 0.659306 14 O dyz
309 -0.571173 11 O dxy 312 0.534711 11 O dyz
381 0.427876 14 O dzz 351 -0.416064 13 O dyz
348 0.412095 13 O dxy 315 0.363944 11 O dxy
Vector 365 Occ=0.000000D+00 E= 7.160771D+00
MO Center= 2.4D-01, -9.0D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.120549 9 C s 155 -1.733197 6 C s
97 -1.627498 4 C s 300 -1.003845 11 O s
126 0.985070 5 C s 186 0.924250 7 C py
275 -0.859974 10 N s 231 0.755748 8 C dyz
244 0.698797 9 C py 228 0.687681 8 C dxy
Vector 366 Occ=0.000000D+00 E= 7.179256D+00
MO Center= -9.7D-01, -1.4D-01, -1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.466694 9 C s 97 -1.913807 4 C s
126 1.749035 5 C s 155 -1.515300 6 C s
213 -1.308920 8 C s 216 1.098658 8 C pz
214 0.994395 8 C px 231 0.973792 8 C dyz
41 0.944858 2 N py 244 0.947454 9 C py
Vector 367 Occ=0.000000D+00 E= 7.201046D+00
MO Center= 1.4D+00, -1.9D+00, 1.7D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -1.358491 10 N s 184 1.283472 7 C s
215 -1.244414 8 C py 214 -1.055591 8 C px
242 -1.046328 9 C s 216 -1.002420 8 C pz
186 -0.958317 7 C py 310 -0.930927 11 O dxz
274 0.923405 10 N pz 272 0.881450 10 N px
Vector 368 Occ=0.000000D+00 E= 7.301658D+00
MO Center= -1.4D-01, -8.5D-01, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.075484 9 C s 271 1.973261 10 N s
39 1.960434 2 N s 215 1.774614 8 C py
275 1.692599 10 N s 184 -1.683766 7 C s
126 -1.538296 5 C s 273 1.460847 10 N py
155 1.440761 6 C s 100 1.427087 4 C pz
Vector 369 Occ=0.000000D+00 E= 7.341167D+00
MO Center= -7.7D-01, -4.5D-01, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.293042 2 N s 271 -3.662803 10 N s
215 -3.181317 8 C py 126 -2.335650 5 C s
98 2.163337 4 C px 100 2.157191 4 C pz
213 1.951874 8 C s 43 1.801833 2 N s
275 -1.764967 10 N s 42 1.693286 2 N pz
Vector 370 Occ=0.000000D+00 E= 7.459926D+00
MO Center= 1.3D+00, -5.5D-01, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.817097 14 O s 271 -3.659403 10 N s
155 -3.139624 6 C s 339 2.006736 13 O s
187 -1.847111 7 C pz 300 1.778713 11 O s
321 -1.781801 12 H s 186 1.736252 7 C py
370 -1.708357 14 O py 185 -1.584730 7 C px
Vector 371 Occ=0.000000D+00 E= 7.494296D+00
MO Center= 1.4D+00, -8.1D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.866200 14 O s 300 -2.632152 11 O s
187 -2.353662 7 C pz 215 -2.232685 8 C py
185 -2.164211 7 C px 155 -2.150363 6 C s
275 -2.090442 10 N s 273 -2.047886 10 N py
180 -1.993413 7 C s 242 1.951634 9 C s
Vector 372 Occ=0.000000D+00 E= 7.512926D+00
MO Center= -1.7D+00, 5.7D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.961746 3 O s 10 2.857330 1 O s
368 -2.803562 14 O s 43 2.721992 2 N s
242 -2.622782 9 C s 155 1.765752 6 C s
35 -1.579828 2 N s 70 1.586046 3 O py
12 -1.526924 1 O py 126 -1.529454 5 C s
Vector 373 Occ=0.000000D+00 E= 7.539252D+00
MO Center= 3.9D-01, -9.9D-01, 5.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.775280 11 O s 339 -3.296114 13 O s
68 2.748351 3 O s 214 2.715359 8 C px
216 2.706445 8 C pz 41 2.620126 2 N py
10 -2.464612 1 O s 99 -2.437021 4 C py
272 -2.419230 10 N px 274 -2.397311 10 N pz
Vector 374 Occ=0.000000D+00 E= 7.566321D+00
MO Center= -1.1D+00, -1.1D-01, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.454404 9 C s 41 -4.626048 2 N py
10 4.377216 1 O s 68 -4.255609 3 O s
99 4.037431 4 C py 300 2.943632 11 O s
339 -2.650508 13 O s 126 -2.436782 5 C s
216 2.187853 8 C pz 214 2.081596 8 C px
Vector 375 Occ=0.000000D+00 E= 7.622122D+00
MO Center= 1.6D+00, -5.3D-01, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.175492 13 O s 242 -3.294964 9 C s
216 -2.776942 8 C pz 300 -2.753905 11 O s
214 -2.700981 8 C px 273 2.551910 10 N py
186 -2.476222 7 C py 275 2.282184 10 N s
184 2.230061 7 C s 272 1.955709 10 N px
Vector 376 Occ=0.000000D+00 E= 7.701772D+00
MO Center= 2.0D+00, 4.5D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.524893 8 C py 372 -2.277289 14 O s
321 -2.240619 12 H s 186 2.041959 7 C py
328 -1.839222 12 H py 213 1.654549 8 C s
275 1.652026 10 N s 185 1.478599 7 C px
386 -1.398896 14 O dyz 187 1.373666 7 C pz
Vector 377 Occ=0.000000D+00 E= 8.739613D+00
MO Center= 2.5D-02, 5.5D-01, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.785065 9 C s 97 3.667812 4 C s
213 3.268291 8 C s 122 3.175871 5 C s
43 -2.891477 2 N s 93 2.677102 4 C s
151 2.531318 6 C s 180 2.501913 7 C s
209 2.498866 8 C s 242 2.252805 9 C s
Vector 378 Occ=0.000000D+00 E= 8.823609D+00
MO Center= 2.2D-01, 8.4D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.539440 6 C s 238 -3.954474 9 C s
184 3.306890 7 C s 213 -3.174351 8 C s
126 3.110227 5 C s 97 -2.735699 4 C s
122 2.184129 5 C s 180 1.992913 7 C s
163 -1.735632 6 C dxx 166 -1.730276 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.866259D+00
MO Center= 2.7D-01, 5.6D-01, 2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.991658 8 C s 209 3.633073 8 C s
97 -3.598617 4 C s 180 3.511862 7 C s
184 3.151997 7 C s 122 -3.128258 5 C s
93 -2.914576 4 C s 275 -2.705085 10 N s
43 2.465111 2 N s 221 -1.789224 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.044966D+00
MO Center= 6.7D-02, 7.2D-01, 2.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.464400 4 C s 184 5.195194 7 C s
155 -4.180186 6 C s 242 -3.754584 9 C s
93 3.366297 4 C s 151 -2.841217 6 C s
180 2.850692 7 C s 238 -2.415854 9 C s
43 -2.223835 2 N s 116 -2.025315 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.057407D+00
MO Center= 2.0D-01, 5.4D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.302886 8 C s 126 4.725049 5 C s
242 -4.542447 9 C s 184 -3.659909 7 C s
122 3.367629 5 C s 159 3.165302 6 C s
209 3.064612 8 C s 130 -2.488156 5 C s
275 -2.423824 10 N s 188 2.380895 7 C s
Vector 382 Occ=0.000000D+00 E= 9.187784D+00
MO Center= 1.3D-01, 1.0D+00, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.770236 6 C s 126 -7.013161 5 C s
97 6.959176 4 C s 242 -6.767823 9 C s
184 -6.450713 7 C s 213 6.269993 8 C s
151 3.095952 6 C s 122 -2.446699 5 C s
238 -2.339571 9 C s 130 2.110348 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282450D+01
MO Center= -4.6D-01, -5.4D-01, -4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.333273 2 N s 271 -5.206793 10 N s
35 4.873375 2 N s 267 -4.693216 10 N s
47 -2.329175 2 N dxx 52 -2.328874 2 N dzz
50 -2.304665 2 N dyy 279 2.249754 10 N dxx
282 2.252953 10 N dyy 284 2.249713 10 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284284D+01
MO Center= -3.8D-01, -6.2D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.517485 10 N s 39 5.113425 2 N s
267 4.791310 10 N s 35 4.707123 2 N s
279 -2.323497 10 N dxx 282 -2.319775 10 N dyy
284 -2.323442 10 N dzz 47 -2.257166 2 N dxx
52 -2.256816 2 N dzz 50 -2.238177 2 N dyy
Vector 385 Occ=0.000000D+00 E= 1.789280D+01
MO Center= 1.4D+00, -1.6D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.377275 10 N s 296 5.174109 11 O s
300 4.901602 11 O s 304 -4.453592 11 O s
335 4.228544 13 O s 339 3.952767 13 O s
364 -3.471566 14 O s 159 -3.357207 6 C s
368 -3.134016 14 O s 343 -2.955047 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794199D+01
MO Center= -1.6D+00, 5.7D-01, -1.8D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.112804 2 N s 64 4.998010 3 O s
68 4.927470 3 O s 6 4.889630 1 O s
10 4.630004 1 O s 159 4.490235 6 C s
14 -4.382181 1 O s 72 -4.302190 3 O s
130 -3.943403 5 C s 133 -3.474835 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.796116D+01
MO Center= 1.1D+00, -8.9D-02, 1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.879626 14 O s 368 5.746232 14 O s
275 4.504899 10 N s 339 3.503931 13 O s
335 3.466005 13 O s 343 -3.336138 13 O s
43 3.130661 2 N s 376 -2.609340 14 O dxx
381 -2.608265 14 O dzz 379 -2.592735 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812471D+01
MO Center= -2.0D+00, 4.2D-01, -2.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.233433 1 O s 72 -7.063911 3 O s
68 5.862197 3 O s 10 -5.831339 1 O s
45 -5.690555 2 N py 6 -5.057328 1 O s
64 5.059906 3 O s 18 2.281714 1 O dxx
21 2.283531 1 O dyy 23 2.282605 1 O dzz
Vector 389 Occ=0.000000D+00 E= 1.814950D+01
MO Center= 1.0D+00, -2.0D+00, 1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.931855 11 O s 343 -7.182828 13 O s
300 -6.346252 11 O s 339 5.830268 13 O s
296 -5.020504 11 O s 335 4.716402 13 O s
276 -3.959240 10 N px 278 -3.956929 10 N pz
277 -2.704456 10 N py 130 2.478048 5 C s
Vector 390 Occ=0.000000D+00 E= 3.500147D+01
MO Center= 2.6D-01, 1.2D+00, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.957883 6 C s 151 4.408584 6 C s
147 -3.098584 6 C s 242 2.975625 9 C s
213 2.950931 8 C s 122 2.856179 5 C s
97 2.818603 4 C s 238 2.705396 9 C s
43 -2.633108 2 N s 130 2.633543 5 C s
Vector 391 Occ=0.000000D+00 E= 3.591221D+01
MO Center= 1.2D-02, 1.1D+00, -9.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.829627 5 C s 155 -5.276522 6 C s
213 4.550684 8 C s 122 4.185521 5 C s
159 3.975845 6 C s 242 -3.403302 9 C s
118 -3.096122 5 C s 130 -3.037700 5 C s
188 2.904943 7 C s 101 -2.575058 4 C s
Vector 392 Occ=0.000000D+00 E= 3.605515D+01
MO Center= 3.6D-01, 9.8D-01, 2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.773435 4 C s 184 5.199471 7 C s
126 -5.049781 5 C s 180 3.819008 7 C s
122 -3.015799 5 C s 176 -2.979127 7 C s
118 2.541856 5 C s 213 2.491568 8 C s
209 2.268799 8 C s 198 -2.068207 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.625270D+01
MO Center= 4.0D-01, 2.9D-01, 4.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.641420 8 C s 184 6.512003 7 C s
238 -4.533757 9 C s 97 -3.499160 4 C s
151 3.211395 6 C s 180 3.129017 7 C s
176 -2.760511 7 C s 234 2.414949 9 C s
201 -2.284307 7 C dyy 203 -2.107868 7 C dzz
Vector 394 Occ=0.000000D+00 E= 3.635351D+01
MO Center= -2.7D-01, 2.2D-01, -3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.430608 4 C s 213 -5.895669 8 C s
93 4.402451 4 C s 43 -3.848785 2 N s
89 -3.644343 4 C s 209 -3.507409 8 C s
205 2.833026 8 C s 111 -2.725128 4 C dxx
116 -2.738637 4 C dzz 114 -2.701305 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.665055D+01
MO Center= 1.3D-01, 3.9D-01, 1.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.604946 7 C s 242 5.396339 9 C s
213 -5.294113 8 C s 238 4.738255 9 C s
155 -4.407298 6 C s 97 -3.747130 4 C s
126 3.755805 5 C s 151 -3.323837 6 C s
234 -2.940959 9 C s 180 2.416304 7 C s
Vector 396 Occ=0.000000D+00 E= 5.102397D+01
MO Center= -7.6D-01, -2.9D-01, -7.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.600423 2 N s 271 -4.990238 10 N s
35 4.294120 2 N s 31 -3.548026 2 N s
267 -3.341541 10 N s 263 2.761340 10 N s
53 -2.202382 2 N dxx 58 -2.200869 2 N dzz
30 2.089793 2 N s 47 -2.087274 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.123811D+01
MO Center= -7.8D-02, -8.8D-01, 1.1D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.785547 10 N s 39 5.232111 2 N s
267 4.253336 10 N s 263 -3.564268 10 N s
35 3.332136 2 N s 31 -2.771855 2 N s
285 -2.253678 10 N dxx 290 -2.256390 10 N dzz
288 -2.236461 10 N dyy 262 2.093379 10 N s
Vector 398 Occ=0.000000D+00 E= 6.762605D+01
MO Center= 1.2D+00, -1.8D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.539868 10 N s 300 5.001909 11 O s
304 -4.819025 11 O s 339 4.358866 13 O s
159 -4.178642 6 C s 343 -3.628928 13 O s
296 3.562676 11 O s 335 3.155642 13 O s
292 -2.994313 11 O s 331 -2.647850 13 O s
Vector 399 Occ=0.000000D+00 E= 6.777331D+01
MO Center= -1.8D+00, 6.1D-01, -2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.358139 2 N s 68 5.107305 3 O s
14 -4.905952 1 O s 10 4.878557 1 O s
72 -4.862947 3 O s 159 4.850624 6 C s
130 -4.563549 5 C s 133 -3.902027 5 C pz
101 -3.778926 4 C s 131 -3.789875 5 C px
Vector 400 Occ=0.000000D+00 E= 6.789252D+01
MO Center= 1.4D+00, 4.0D-02, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.347937 14 O s 275 4.494003 10 N s
364 4.370183 14 O s 343 -3.783896 13 O s
360 -3.715098 14 O s 339 3.471680 13 O s
43 2.478112 2 N s 335 2.301413 13 O s
359 2.304388 14 O s 382 -2.258638 14 O dxx
Vector 401 Occ=0.000000D+00 E= 6.841722D+01
MO Center= -2.1D+00, 5.0D-01, -2.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.350122 1 O s 72 -8.154017 3 O s
45 -6.691165 2 N py 68 6.184217 3 O s
10 -6.151950 1 O s 6 -3.562393 1 O s
64 3.560464 3 O s 2 3.080825 1 O s
60 -3.084858 3 O s 24 1.962144 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.862920D+01
MO Center= 1.2D+00, -2.0D+00, 1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.251609 11 O s 343 -8.158966 13 O s
300 -6.902809 11 O s 339 6.079779 13 O s
276 -4.616279 10 N px 278 -4.615315 10 N pz
296 -3.576856 11 O s 335 3.210049 13 O s
292 3.182186 11 O s 277 -3.133962 10 N py
center of mass
--------------
x = -0.01736598 y = -0.06951388 z = -0.01175328
moments of inertia (a.u.)
------------------
3064.631982507291 423.205771825984 -1465.227120272849
423.205771825984 2954.318437008899 589.004168797295
-1465.227120272849 589.004168797295 2789.527305028475
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.146649 0.369969 0.369969 -0.886586
1 0 1 0 -1.297355 2.013395 2.013395 -5.324145
1 0 0 1 -0.032378 0.197387 0.197387 -0.427152
2 2 0 0 -69.272373 -374.727772 -374.727772 680.183170
2 1 1 0 -1.337096 105.947517 105.947517 -213.232129
2 1 0 1 -14.332491 -379.061692 -379.061692 743.790893
2 0 2 0 -79.990109 -411.585711 -411.585711 743.181314
2 0 1 1 0.902726 149.433615 149.433615 -297.964505
2 0 0 2 -71.018928 -445.286656 -445.286656 819.554385
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078354 3.213646 -4.645899 0.000119 0.001756 -0.000031
2 N -3.396472 1.181499 -3.726219 -0.000476 -0.000700 -0.000419
3 O -4.243892 -0.879898 -4.430175 0.000164 -0.001317 0.000293
4 C -1.505153 1.236360 -1.719716 0.000421 -0.001596 0.000555
5 C -0.480715 3.565744 -0.850368 0.000899 0.001875 0.000775
6 C 1.315915 3.740162 1.043763 -0.000540 -0.000615 -0.000505
7 C 2.067001 1.400748 2.064138 -0.001555 -0.000495 -0.001640
8 C 1.055949 -0.960449 1.217445 -0.000560 0.002205 -0.000770
9 C -0.753283 -1.028176 -0.701604 0.000191 0.001271 0.000092
10 N 1.816490 -3.367680 2.256028 0.000858 -0.001635 0.001102
11 O 3.440078 -3.395735 3.985920 -0.000161 0.002007 -0.000365
12 H 4.111125 -0.346309 4.399034 -0.000211 -0.001634 -0.000123
13 O 0.885818 -5.340505 1.452431 0.000041 -0.000307 0.000044
14 O 3.816726 1.420567 3.917899 -0.000005 -0.000336 0.000085
15 H -1.187946 5.256686 -1.760584 0.000435 -0.000227 0.000474
16 H -1.511192 -2.802193 -1.337614 0.000378 -0.000251 0.000433
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 76.91 |
----------------------------------------
| WALL | 0.04 | 77.06 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -716.12695346 -4.1D-04 0.00178 0.00057 0.01070 0.03377 7729.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23429 0.00151
2 Stretch 2 3 1.23685 0.00102
3 Stretch 2 4 1.45943 0.00025
4 Stretch 4 5 1.42301 0.00106
5 Stretch 4 9 1.37280 -0.00092
6 Stretch 5 6 1.38459 -0.00171
7 Stretch 5 15 1.08293 -0.00055
8 Stretch 6 7 1.40787 -0.00054
9 Stretch 7 8 1.43116 -0.00143
10 Stretch 7 14 1.34897 0.00006
11 Stretch 8 9 1.39613 -0.00137
12 Stretch 8 10 1.44455 0.00178
13 Stretch 9 16 1.07490 -0.00006
14 Stretch 10 11 1.25554 -0.00061
15 Stretch 10 13 1.23015 0.00023
16 Stretch 11 12 1.66670 -0.00164
17 Bend 1 2 3 122.93233 0.00075
18 Bend 1 2 4 118.03542 -0.00037
19 Bend 2 4 5 120.90976 0.00030
20 Bend 2 4 9 117.83433 -0.00010
21 Bend 3 2 4 119.03225 -0.00037
22 Bend 4 5 6 123.59814 -0.00061
23 Bend 4 5 15 116.12331 0.00052
24 Bend 4 9 8 117.50353 0.00001
25 Bend 4 9 16 122.09622 0.00033
26 Bend 5 4 9 121.25587 -0.00020
27 Bend 5 6 7 114.38590 -0.00014
28 Bend 6 5 15 120.27854 0.00009
29 Bend 6 7 8 122.82595 0.00079
30 Bend 6 7 14 117.76462 -0.00017
31 Bend 7 8 9 120.43050 0.00016
32 Bend 7 8 10 123.13602 -0.00032
33 Bend 8 7 14 119.40943 -0.00062
34 Bend 8 9 16 120.40025 -0.00034
35 Bend 8 10 11 118.58574 -0.00022
36 Bend 8 10 13 120.35218 0.00024
37 Bend 9 8 10 116.43343 0.00016
38 Bend 10 11 12 103.29585 0.00028
39 Bend 11 10 13 121.06207 -0.00002
40 Torsion 1 2 4 5 0.04224 -0.00000
41 Torsion 1 2 4 9 179.96996 -0.00001
42 Torsion 2 4 5 6 -179.99371 -0.00001
43 Torsion 2 4 5 15 0.04131 -0.00000
44 Torsion 2 4 9 8 -179.98157 0.00000
45 Torsion 2 4 9 16 0.01997 0.00000
46 Torsion 3 2 4 5 -179.95300 -0.00000
47 Torsion 3 2 4 9 -0.02528 -0.00000
48 Torsion 4 5 6 7 -0.00987 0.00000
49 Torsion 4 9 8 7 -0.03642 0.00001
50 Torsion 4 9 8 10 -179.96015 0.00001
51 Torsion 5 4 9 8 -0.05412 -0.00000
52 Torsion 5 4 9 16 179.94743 0.00000
53 Torsion 5 6 7 8 -0.08343 -0.00000
54 Torsion 5 6 7 14 179.91086 0.00001
55 Torsion 6 5 4 9 0.08106 -0.00000
56 Torsion 6 7 8 9 0.11065 -0.00000
57 Torsion 6 7 8 10 -179.97091 -0.00000
58 Torsion 7 6 5 15 179.95372 0.00000
59 Torsion 7 8 9 16 179.96207 0.00000
60 Torsion 7 8 10 11 0.06538 -0.00002
61 Torsion 7 8 10 13 -179.90326 -0.00001
62 Torsion 8 10 11 12 -0.12828 -0.00003
63 Torsion 9 4 5 15 -179.88392 -0.00000
64 Torsion 9 8 7 14 -179.88356 -0.00002
65 Torsion 9 8 10 11 179.98685 -0.00002
66 Torsion 9 8 10 13 0.01821 -0.00001
67 Torsion 10 8 7 14 0.03489 -0.00002
68 Torsion 10 8 9 16 0.03833 0.00000
69 Torsion 12 11 10 13 179.84013 -0.00004
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.22940E-07
Largest S eigenvalue : 8.81119E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.23D-07 1.23D-06 1.90D-06 5.44D-06 8.81D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 7733.9
Time prior to 1st pass: 7734.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1268858567 -1.48D+03 1.51D-04 1.09D-03 7766.6
d= 0,ls=0.0,diis 2 -716.1270132994 -1.27D-04 3.98D-05 1.44D-04 7800.2
d= 0,ls=0.0,diis 3 -716.1269801273 3.32D-05 2.88D-05 5.08D-04 7833.1
d= 0,ls=0.0,diis 4 -716.1270252872 -4.52D-05 6.62D-06 1.75D-05 7866.0
d= 0,ls=0.0,diis 5 -716.1270267718 -1.48D-06 2.49D-06 2.49D-06 7898.9
d= 0,ls=0.0,diis 6 -716.1270269953 -2.23D-07 1.07D-06 1.43D-07 7932.4
Total DFT energy = -716.127026995332
One electron energy = -2505.361033628546
Coulomb energy = 1116.871461721172
Exchange-Corr. energy = -90.543170090712
Nuclear repulsion energy = 762.905715002754
Numeric. integr. density = 93.999977263977
Total iterative time = 198.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905793D+01
MO Center= 1.8D+00, -1.8D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552701 11 O s 292 0.463224 11 O s
304 -0.058506 11 O s 300 0.047113 11 O s
275 0.036495 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905513D+01
MO Center= 4.6D-01, -2.8D+00, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552695 13 O s 331 0.463243 13 O s
343 -0.054900 13 O s 339 0.045491 13 O s
275 0.036942 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904291D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552691 1 O s 2 0.463246 1 O s
14 -0.056562 1 O s 10 0.044451 1 O s
43 0.041254 2 N s 45 0.028917 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904134D+01
MO Center= -2.2D+00, -4.6D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552692 3 O s 60 0.463244 3 O s
72 -0.055703 3 O s 68 0.044974 3 O s
43 0.041287 2 N s 45 -0.028121 2 N py
159 0.025881 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903393D+01
MO Center= 2.0D+00, 7.6D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552703 14 O s 360 0.463219 14 O s
368 0.040702 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444763D+01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559276 10 N s 263 0.457671 10 N s
271 0.049881 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443486D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559271 2 N s 31 0.457685 2 N s
39 0.050981 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013255D+01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565244 7 C s 176 0.452782 7 C s
184 0.055582 7 C s 180 0.034277 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011869D+01
MO Center= 5.6D-01, -5.1D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565169 8 C s 205 0.452519 8 C s
213 0.070807 8 C s 209 0.031757 8 C s
275 -0.026311 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010650D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565169 4 C s 89 0.452527 4 C s
97 0.074873 4 C s 43 -0.035577 2 N s
93 0.030971 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008335D+01
MO Center= -4.0D-01, -5.5D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565095 9 C s 234 0.452535 9 C s
238 0.044954 9 C s 155 0.026719 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005585D+01
MO Center= -2.6D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565175 5 C s 118 0.452837 5 C s
126 0.048958 5 C s 122 0.037615 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993580D+00
MO Center= 7.0D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565151 6 C s 147 0.453177 6 C s
151 0.040703 6 C s 155 0.036973 6 C s
242 0.027177 9 C s
Vector 14 Occ=2.000000D+00 E=-1.119774D+00
MO Center= 1.0D+00, -2.1D+00, 1.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386527 10 N s 335 0.275332 13 O s
296 0.257778 11 O s 271 0.164589 10 N s
339 0.165286 13 O s 300 0.150026 11 O s
263 -0.138406 10 N s 275 0.096766 10 N s
331 -0.094709 13 O s 262 -0.091613 10 N s
Vector 15 Occ=2.000000D+00 E=-1.108855D+00
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390926 2 N s 6 0.269162 1 O s
64 0.264356 3 O s 10 0.156551 1 O s
68 0.155509 3 O s 39 0.153252 2 N s
31 -0.139298 2 N s 43 0.100807 2 N s
2 -0.092275 1 O s 30 -0.092274 2 N s
Vector 16 Occ=2.000000D+00 E=-9.545690D-01
MO Center= 1.5D+00, -7.0D-01, 1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.358099 14 O s 335 -0.249845 13 O s
368 0.243004 14 O s 296 0.237658 11 O s
339 -0.195589 13 O s 300 0.188104 11 O s
360 -0.121507 14 O s 180 0.114791 7 C s
331 0.085914 13 O s 268 0.084156 10 N px
Vector 17 Occ=2.000000D+00 E=-9.344735D-01
MO Center= 1.5D+00, -7.7D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.354646 14 O s 296 -0.281770 11 O s
335 0.238149 13 O s 368 0.237396 14 O s
300 -0.215082 11 O s 339 0.182202 13 O s
360 -0.119838 14 O s 180 0.096321 7 C s
292 0.096458 11 O s 268 -0.095770 10 N px
Vector 18 Occ=2.000000D+00 E=-9.333517D-01
MO Center= -2.0D+00, 6.0D-01, -2.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.357379 3 O s 6 0.354813 1 O s
68 -0.265947 3 O s 10 0.261729 1 O s
37 0.207002 2 N py 33 0.145299 2 N py
60 0.122428 3 O s 2 -0.121333 1 O s
59 0.079302 3 O s 1 -0.078602 1 O s
Vector 19 Occ=2.000000D+00 E=-7.656436D-01
MO Center= -4.4D-02, -2.4D-02, -4.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.255458 8 C s 238 0.241089 9 C s
93 0.238857 4 C s 122 0.138250 5 C s
180 0.119274 7 C s 213 0.099798 8 C s
205 -0.096100 8 C s 242 0.093438 9 C s
234 -0.091250 9 C s 89 -0.088981 4 C s
Vector 20 Occ=2.000000D+00 E=-7.069613D-01
MO Center= -1.6D-01, -2.3D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.253439 4 C s 209 -0.232180 8 C s
267 -0.158392 10 N s 275 0.148608 10 N s
269 -0.134525 10 N py 43 -0.132625 2 N s
296 0.127735 11 O s 335 0.126866 13 O s
35 0.121348 2 N s 122 0.120503 5 C s
Vector 21 Occ=2.000000D+00 E=-6.425883D-01
MO Center= 1.1D-01, 7.9D-01, 4.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.257078 6 C s 180 0.220712 7 C s
122 0.200786 5 C s 35 -0.141022 2 N s
64 0.108855 3 O s 267 -0.106630 10 N s
68 0.097000 3 O s 147 -0.093709 6 C s
155 0.093427 6 C s 6 0.087807 1 O s
Vector 22 Occ=2.000000D+00 E=-5.962081D-01
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.325078 9 C s 267 -0.197765 10 N s
35 -0.154172 2 N s 296 0.142815 11 O s
122 -0.137140 5 C s 300 0.135241 11 O s
242 0.130392 9 C s 6 0.122876 1 O s
234 -0.118741 9 C s 10 0.109532 1 O s
Vector 23 Occ=2.000000D+00 E=-5.553659D-01
MO Center= 1.6D-01, 7.7D-01, 9.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.282760 7 C s 122 0.268232 5 C s
35 -0.179841 2 N s 126 0.129237 5 C s
64 0.126174 3 O s 68 0.122933 3 O s
364 0.111114 14 O s 267 0.108582 10 N s
184 -0.105724 7 C s 211 -0.102780 8 C py
Vector 24 Occ=2.000000D+00 E=-4.977409D-01
MO Center= 9.3D-01, -8.4D-01, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.223995 10 N s 300 -0.203369 11 O s
335 -0.194980 13 O s 339 -0.184300 13 O s
209 -0.168711 8 C s 296 -0.167344 11 O s
271 0.127142 10 N s 238 0.111871 9 C s
366 0.109816 14 O py 213 -0.104914 8 C s
Vector 25 Occ=2.000000D+00 E=-4.671463D-01
MO Center= -4.7D-01, 3.6D-01, -5.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.212841 6 C s 35 0.194894 2 N s
68 -0.192443 3 O s 64 -0.181239 3 O s
93 -0.165273 4 C s 10 -0.159828 1 O s
6 -0.149912 1 O s 182 0.128622 7 C py
66 0.110507 3 O py 39 0.109414 2 N s
Vector 26 Occ=2.000000D+00 E=-4.503098D-01
MO Center= -6.9D-02, -3.6D-01, -3.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.152823 11 O s 10 0.145592 1 O s
296 0.139648 11 O s 6 0.129462 1 O s
68 0.127804 3 O s 269 0.124116 10 N py
64 0.113169 3 O s 35 -0.112515 2 N s
8 0.110788 1 O py 66 -0.110406 3 O py
Vector 27 Occ=2.000000D+00 E=-4.288095D-01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240166 10 N px 270 -0.225830 10 N pz
264 0.157283 10 N px 272 0.152725 10 N px
266 -0.147900 10 N pz 274 -0.143590 10 N pz
336 0.130948 13 O px 297 0.126875 11 O px
338 -0.122921 13 O pz 299 -0.119085 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.216789D-01
MO Center= 1.0D-01, 8.6D-01, 2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.172446 1 O s 151 0.161140 6 C s
6 0.154861 1 O s 367 0.128252 14 O pz
366 -0.124127 14 O py 8 0.114783 1 O py
95 -0.113385 4 C py 365 0.109368 14 O px
321 0.103966 12 H s 183 -0.099038 7 C pz
Vector 29 Occ=2.000000D+00 E=-4.168225D-01
MO Center= 3.1D-01, -1.7D+00, 4.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.259715 13 O s 335 0.210102 13 O s
337 -0.190019 13 O py 269 0.170494 10 N py
130 0.153763 5 C s 300 -0.142018 11 O s
159 -0.137831 6 C s 333 -0.133608 13 O py
341 -0.122959 13 O py 68 -0.121151 3 O s
Vector 30 Occ=2.000000D+00 E=-4.165197D-01
MO Center= -1.8D+00, 5.9D-01, -2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.241335 2 N px 38 -0.228483 2 N pz
32 0.158094 2 N px 40 0.154057 2 N px
34 -0.149673 2 N pz 42 -0.145384 2 N pz
7 0.130564 1 O px 65 0.129553 3 O px
9 -0.123155 1 O pz 67 -0.121779 3 O pz
Vector 31 Occ=2.000000D+00 E=-4.004263D-01
MO Center= -5.9D-01, -3.4D-01, -6.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.185676 3 O s 37 0.165363 2 N py
66 -0.153154 3 O py 64 0.148694 3 O s
300 -0.138961 11 O s 10 -0.134400 1 O s
93 -0.131353 4 C s 296 -0.114440 11 O s
270 0.109035 10 N pz 33 0.107969 2 N py
Vector 32 Occ=2.000000D+00 E=-3.894095D-01
MO Center= -7.3D-01, 6.7D-01, -8.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.154973 2 N py 93 0.145672 4 C s
10 -0.138387 1 O s 68 0.137595 3 O s
8 -0.129932 1 O py 389 -0.129521 15 H s
124 -0.119295 5 C py 122 -0.112550 5 C s
64 0.110072 3 O s 6 -0.104504 1 O s
Vector 33 Occ=2.000000D+00 E=-3.622962D-01
MO Center= 2.0D-01, 3.7D-02, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.130173 14 O s 241 0.129394 9 C pz
239 0.126210 9 C px 182 0.118134 7 C py
366 0.118484 14 O py 364 0.117477 14 O s
399 -0.111166 16 H s 212 -0.101049 8 C pz
210 -0.099924 8 C px 130 -0.099275 5 C s
Vector 34 Occ=2.000000D+00 E=-3.028567D-01
MO Center= -1.6D-01, 5.2D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.194508 4 C py 240 -0.189655 9 C py
124 -0.148942 5 C py 91 0.134708 4 C py
236 -0.134058 9 C py 399 0.129182 16 H s
180 0.117333 7 C s 99 0.114372 4 C py
398 0.113825 16 H s 244 -0.111762 9 C py
Vector 35 Occ=2.000000D+00 E=-2.916340D-01
MO Center= 1.2D+00, 5.0D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.199852 14 O px 367 -0.187996 14 O pz
369 0.173910 14 O px 371 -0.163677 14 O pz
181 0.152195 7 C px 183 -0.144148 7 C pz
361 0.136164 14 O px 363 -0.128084 14 O pz
177 0.098620 7 C px 179 -0.093405 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.694051D-01
MO Center= 1.1D+00, 8.0D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.198217 14 O py 368 0.170078 14 O s
365 0.155149 14 O px 370 0.149824 14 O py
367 0.144775 14 O pz 130 -0.140305 5 C s
362 0.138475 14 O py 369 0.129142 14 O px
371 0.121997 14 O pz 188 0.117854 7 C s
Vector 37 Occ=2.000000D+00 E=-2.543433D-01
MO Center= 5.1D-01, 7.1D-01, 4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.179616 11 O py 302 0.171305 11 O py
389 0.148464 15 H s 124 0.140905 5 C py
182 0.136664 7 C py 294 0.125019 11 O py
125 -0.113730 5 C pz 154 0.111177 6 C pz
388 0.111636 15 H s 366 -0.104304 14 O py
Vector 38 Occ=2.000000D+00 E=-2.353849D-01
MO Center= 3.8D-01, 1.1D-01, 3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.155154 14 O px 367 -0.146655 14 O pz
369 0.138493 14 O px 239 -0.133724 9 C px
94 -0.132972 4 C px 371 -0.130989 14 O pz
241 0.125731 9 C pz 96 0.124977 4 C pz
361 0.105985 14 O px 297 0.102344 11 O px
Vector 39 Occ=2.000000D+00 E=-2.141181D-01
MO Center= 8.8D-01, -1.8D+00, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 0.256691 13 O pz 342 0.236628 13 O pz
297 0.205727 11 O px 301 0.186204 11 O px
334 0.177340 13 O pz 293 0.142468 11 O px
299 -0.131811 11 O pz 303 -0.126066 11 O pz
298 -0.119539 11 O py 302 -0.112326 11 O py
Vector 40 Occ=2.000000D+00 E=-2.140726D-01
MO Center= 6.6D-01, -1.6D+00, 8.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.229369 13 O px 340 0.214014 13 O px
337 -0.177084 13 O py 299 0.171009 11 O pz
332 0.158783 13 O px 341 -0.154360 13 O py
303 0.152079 11 O pz 298 -0.137161 11 O py
302 -0.129329 11 O py 333 -0.124087 13 O py
Vector 41 Occ=2.000000D+00 E=-2.022739D-01
MO Center= -1.5D+00, -1.1D-01, -1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.193433 2 N s 67 -0.189931 3 O pz
65 -0.174507 3 O px 71 -0.174225 3 O pz
9 -0.172095 1 O pz 7 -0.164830 1 O px
69 -0.158972 3 O px 13 -0.153266 1 O pz
11 -0.148343 1 O px 63 -0.133911 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.015672D-01
MO Center= -2.2D+00, 5.9D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232597 3 O px 7 0.225963 1 O px
67 0.218690 3 O pz 9 -0.212418 1 O pz
69 -0.211764 3 O px 11 0.204871 1 O px
71 0.199079 3 O pz 13 -0.192566 1 O pz
61 -0.159796 3 O px 3 0.155128 1 O px
Vector 43 Occ=2.000000D+00 E=-1.914882D-01
MO Center= 9.9D-01, -1.4D+00, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.311489 11 O py 302 0.301250 11 O py
294 0.216093 11 O py 338 0.181694 13 O pz
336 0.165311 13 O px 342 0.163122 13 O pz
366 0.152393 14 O py 340 0.146765 13 O px
334 0.126593 13 O pz 248 0.125707 9 C py
Vector 44 Occ=2.000000D+00 E=-1.780089D-01
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.334367 6 C s 130 0.309651 5 C s
188 -0.263174 7 C s 101 0.261602 4 C s
133 0.251898 5 C pz 131 0.248635 5 C px
8 -0.213743 1 O py 66 -0.206007 3 O py
162 0.187083 6 C pz 12 -0.185453 1 O py
Vector 45 Occ=2.000000D+00 E=-1.475344D-01
MO Center= 1.2D-01, 3.0D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177764 8 C px 212 -0.167134 8 C pz
214 0.157450 8 C px 216 -0.148265 8 C pz
123 -0.147460 5 C px 125 0.138872 5 C pz
127 -0.117352 5 C px 206 0.116148 8 C px
94 -0.111400 4 C px 129 0.110565 5 C pz
Vector 46 Occ=2.000000D+00 E=-1.113209D-01
MO Center= 3.9D-01, 8.8D-01, 3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.142643 6 C px 365 -0.140268 14 O px
369 -0.135927 14 O px 154 -0.134203 6 C pz
367 0.132439 14 O pz 371 0.128270 14 O pz
239 -0.117036 9 C px 181 0.115475 7 C px
156 0.112924 6 C px 185 0.111289 7 C px
Vector 47 Occ=2.000000D+00 E=-4.759043D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.352734 6 C s 153 0.267528 6 C py
151 0.233086 6 C s 157 0.231748 6 C py
149 0.188960 6 C py 159 0.117716 6 C s
152 0.113036 6 C px 122 -0.104651 5 C s
372 -0.098844 14 O s 154 0.094813 6 C pz
Vector 48 Occ=0.000000D+00 E= 9.938586D-03
MO Center= 3.1D-01, -1.2D+00, 4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.244843 10 N px 274 -0.230045 10 N pz
268 0.213726 10 N px 270 -0.200833 10 N pz
340 -0.162672 13 O px 301 -0.161408 11 O px
342 0.152848 13 O pz 303 0.151658 11 O pz
336 -0.145648 13 O px 297 -0.144536 11 O px
Vector 49 Occ=0.000000D+00 E= 2.898113D-02
MO Center= -9.1D-01, 5.0D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.239386 2 N px 42 -0.225103 2 N pz
36 0.205978 2 N px 38 -0.193764 2 N pz
69 -0.157684 3 O px 11 -0.153790 1 O px
185 0.149204 7 C px 71 0.148326 3 O pz
13 0.144624 1 O pz 65 -0.140875 3 O px
Vector 50 Occ=0.000000D+00 E= 1.052187D-01
MO Center= -2.8D-02, -1.1D+00, 7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.439008 16 H s 248 3.378135 9 C py
275 -3.029879 10 N s 219 -2.669275 8 C py
43 -2.447804 2 N s 130 -1.758697 5 C s
247 1.744423 9 C px 391 1.711516 15 H s
104 -1.575607 4 C pz 102 -1.544081 4 C px
Vector 51 Occ=0.000000D+00 E= 1.173757D-01
MO Center= 6.2D-01, 1.7D+00, 4.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.602083 15 H s 132 -3.682184 5 C py
133 3.566208 5 C pz 131 3.029984 5 C px
323 -2.656643 12 H s 159 -2.523045 6 C s
191 2.263889 7 C pz 43 -2.049761 2 N s
189 2.001714 7 C px 104 -1.852140 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.240127D-01
MO Center= 5.6D-02, 5.5D-02, 5.7D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.681017 16 H s 159 4.995122 6 C s
391 -4.847268 15 H s 248 4.560215 9 C py
133 -4.455348 5 C pz 130 -4.049049 5 C s
131 -4.018922 5 C px 188 3.824695 7 C s
101 -3.487729 4 C s 190 3.143806 7 C py
Vector 53 Occ=0.000000D+00 E= 1.268362D-01
MO Center= 3.5D-01, 3.0D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.581655 8 C px 220 -0.550578 8 C pz
247 -0.452038 9 C px 249 0.428071 9 C pz
131 0.354424 5 C px 133 -0.324410 5 C pz
160 -0.324553 6 C px 162 0.310454 6 C pz
214 0.287090 8 C px 216 -0.270083 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.385383D-01
MO Center= -2.0D-01, 6.7D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.859056 4 C px 104 -0.788848 4 C pz
247 -0.536893 9 C px 249 0.492518 9 C pz
131 -0.430919 5 C px 133 0.389784 5 C pz
44 -0.315451 2 N px 98 0.303558 4 C px
46 0.293983 2 N pz 100 -0.283094 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.537169D-01
MO Center= -1.2D-02, -3.7D-01, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.416376 10 N s 43 6.806427 2 N s
130 -4.220714 5 C s 219 3.784265 8 C py
101 -3.618880 4 C s 401 3.501462 16 H s
246 -2.981877 9 C s 104 2.611359 4 C pz
102 2.490356 4 C px 217 -2.465528 8 C s
Vector 56 Occ=0.000000D+00 E= 1.565484D-01
MO Center= -3.8D-01, -2.1D-01, -3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.229369 4 C pz 43 5.145932 2 N s
159 4.695263 6 C s 102 4.625277 4 C px
130 -4.419114 5 C s 219 -4.419165 8 C py
220 3.948101 8 C pz 275 -3.793659 10 N s
101 -3.604113 4 C s 218 3.309398 8 C px
Vector 57 Occ=0.000000D+00 E= 1.693811D-01
MO Center= -8.7D-02, 3.0D-02, -9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.433027 9 C px 249 -0.392925 9 C pz
189 0.348680 7 C px 191 -0.306885 7 C pz
131 0.218497 5 C px 243 -0.197083 9 C px
245 0.187480 9 C pz 133 -0.148847 5 C pz
127 -0.127211 5 C px 104 -0.121273 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.742191D-01
MO Center= 1.2D+00, 8.3D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.237563 6 C s 130 -4.719030 5 C s
191 -3.527529 7 C pz 101 -3.350706 4 C s
103 -3.187836 4 C py 189 -3.083008 7 C px
14 -2.877816 1 O s 133 -2.832334 5 C pz
188 2.809945 7 C s 219 -2.793815 8 C py
Vector 59 Occ=0.000000D+00 E= 1.980039D-01
MO Center= 1.6D-01, 5.7D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.025775 8 C px 220 -0.921483 8 C pz
102 -0.714734 4 C px 104 0.655363 4 C pz
189 0.520371 7 C px 191 -0.520845 7 C pz
131 -0.444329 5 C px 276 -0.424122 10 N px
278 0.389673 10 N pz 44 0.374620 2 N px
Vector 60 Occ=0.000000D+00 E= 2.005444D-01
MO Center= 1.6D-01, 8.1D-01, 8.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.614122 5 C s 159 -9.229282 6 C s
101 8.361478 4 C s 275 6.443103 10 N s
190 -5.786722 7 C py 162 5.735626 6 C pz
160 5.373064 6 C px 188 -5.203221 7 C s
103 5.053398 4 C py 133 4.598923 5 C pz
Vector 61 Occ=0.000000D+00 E= 2.013922D-01
MO Center= 2.3D-01, 7.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.987692 9 C px 249 -0.952630 9 C pz
162 0.474126 6 C pz 189 -0.466528 7 C px
191 0.463253 7 C pz 160 -0.459150 6 C px
104 0.342090 4 C pz 102 -0.338900 4 C px
218 0.196407 8 C px 220 -0.183843 8 C pz
Vector 62 Occ=0.000000D+00 E= 2.049077D-01
MO Center= -1.1D-01, 1.1D+00, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.325000 2 N s 130 -11.252944 5 C s
159 10.638218 6 C s 101 -8.479194 4 C s
188 7.724935 7 C s 162 -6.350295 6 C pz
131 -6.220035 5 C px 133 -6.194612 5 C pz
160 -5.826302 6 C px 103 -5.562642 4 C py
Vector 63 Occ=0.000000D+00 E= 2.125519D-01
MO Center= -2.5D-01, -8.5D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.795232 2 N s 275 -6.215964 10 N s
104 6.160804 4 C pz 159 5.925972 6 C s
102 5.375567 4 C px 220 5.223125 8 C pz
218 4.695915 8 C px 103 -4.638177 4 C py
133 -4.312339 5 C pz 249 -4.316423 9 C pz
Vector 64 Occ=0.000000D+00 E= 2.228077D-01
MO Center= -9.9D-01, -1.0D+00, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.460656 9 C py 401 7.344949 16 H s
275 -5.551906 10 N s 219 -5.049997 8 C py
43 -3.391197 2 N s 14 3.311772 1 O s
130 -3.064655 5 C s 246 -2.925103 9 C s
247 2.662935 9 C px 220 2.466276 8 C pz
Vector 65 Occ=0.000000D+00 E= 2.331688D-01
MO Center= -3.3D-01, 1.8D+00, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.363678 6 C s 133 -12.103749 5 C pz
131 -11.141100 5 C px 130 -10.730806 5 C s
188 10.772536 7 C s 101 -9.984599 4 C s
190 8.139152 7 C py 391 -8.101665 15 H s
162 -6.843946 6 C pz 160 -6.303761 6 C px
Vector 66 Occ=0.000000D+00 E= 2.414604D-01
MO Center= 5.5D-02, 8.1D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.457619 4 C px 218 -2.417204 8 C px
189 2.397055 7 C px 104 -2.295499 4 C pz
191 -2.284964 7 C pz 220 2.273961 8 C pz
131 -1.808295 5 C px 133 1.682103 5 C pz
44 -0.577870 2 N px 46 0.539179 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.423303D-01
MO Center= 3.2D-01, 8.8D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.844943 10 N s 391 7.523463 15 H s
132 -7.403201 5 C py 133 6.385059 5 C pz
248 -5.941493 9 C py 219 5.688294 8 C py
131 5.329438 5 C px 159 -5.011799 6 C s
103 4.883663 4 C py 304 -4.727534 11 O s
Vector 68 Occ=0.000000D+00 E= 2.473105D-01
MO Center= 1.5D-01, 6.7D-01, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.780974 9 C px 249 -2.635171 9 C pz
218 -2.309490 8 C px 220 2.130415 8 C pz
102 -1.928362 4 C px 104 1.833146 4 C pz
160 1.229930 6 C px 162 -1.071737 6 C pz
276 0.384471 10 N px 278 -0.338471 10 N pz
Vector 69 Occ=0.000000D+00 E= 2.497149D-01
MO Center= 2.7D-01, 4.2D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.261648 10 N s 159 -10.266574 6 C s
130 8.782274 5 C s 101 6.519303 4 C s
219 6.406330 8 C py 132 5.163452 5 C py
304 -4.832916 11 O s 220 -4.736090 8 C pz
188 -4.434951 7 C s 162 4.333170 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.550809D-01
MO Center= 6.4D-01, -4.8D-01, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.415778 11 O s 343 -6.698944 13 O s
276 -5.129445 10 N px 278 -5.145030 10 N pz
401 -4.531720 16 H s 72 -3.427117 3 O s
188 3.376213 7 C s 277 -3.379979 10 N py
162 -2.834309 6 C pz 132 -2.700383 5 C py
Vector 71 Occ=0.000000D+00 E= 2.627728D-01
MO Center= 2.1D-01, 9.4D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.033120 10 N s 43 10.857045 2 N s
219 9.191700 8 C py 130 -8.499049 5 C s
188 6.328330 7 C s 101 -6.258813 4 C s
161 6.112589 6 C py 133 -6.064117 5 C pz
131 -5.930739 5 C px 14 -5.743894 1 O s
Vector 72 Occ=0.000000D+00 E= 2.648765D-01
MO Center= 4.2D-01, 1.0D+00, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.978195 8 C px 189 -5.628958 7 C px
220 -5.566364 8 C pz 102 5.448338 4 C px
191 5.370508 7 C pz 104 -5.341332 4 C pz
247 -4.992566 9 C px 249 4.772120 9 C pz
131 -4.696341 5 C px 160 4.627153 6 C px
Vector 73 Occ=0.000000D+00 E= 2.668412D-01
MO Center= 9.9D-02, 2.2D-01, 8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.260112 2 N s 104 7.658361 4 C pz
102 7.348794 4 C px 72 -6.096449 3 O s
275 5.222776 10 N s 248 -5.022541 9 C py
401 -4.313961 16 H s 101 -3.638608 4 C s
191 -3.343738 7 C pz 131 -3.173941 5 C px
Vector 74 Occ=0.000000D+00 E= 2.786407D-01
MO Center= -1.4D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.130788 4 C px 218 2.125787 8 C px
220 -1.760810 8 C pz 104 -1.741699 4 C pz
247 -1.483916 9 C px 249 1.206841 9 C pz
44 -1.030039 2 N px 276 -1.028220 10 N px
131 -0.982214 5 C px 46 0.926326 2 N pz
Vector 75 Occ=0.000000D+00 E= 2.800783D-01
MO Center= 8.0D-02, -2.5D-01, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.297277 8 C pz 249 -7.925277 9 C pz
218 7.556602 8 C px 247 -7.318510 9 C px
304 6.971091 11 O s 275 -6.177326 10 N s
104 6.082933 4 C pz 276 -5.652645 10 N px
278 -5.648718 10 N pz 159 5.427502 6 C s
Vector 76 Occ=0.000000D+00 E= 2.834715D-01
MO Center= -2.4D-01, 4.4D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.385862 5 C s 103 12.534089 4 C py
45 -9.937306 2 N py 275 -8.966745 10 N s
14 8.907532 1 O s 101 8.279538 4 C s
188 -8.157851 7 C s 248 -7.959872 9 C py
159 -7.745637 6 C s 43 -7.682904 2 N s
Vector 77 Occ=0.000000D+00 E= 2.904705D-01
MO Center= 1.1D-01, -3.6D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.475866 2 N s 133 -7.387738 5 C pz
131 -7.161576 5 C px 104 6.818150 4 C pz
72 -6.369206 3 O s 102 6.318295 4 C px
101 -6.021184 4 C s 159 5.591591 6 C s
130 -5.366950 5 C s 45 -4.631460 2 N py
Vector 78 Occ=0.000000D+00 E= 2.992648D-01
MO Center= -5.9D-01, 3.9D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.998695 11 O s 343 -5.685259 13 O s
276 -4.897629 10 N px 278 -4.911185 10 N pz
190 -3.269058 7 C py 219 3.185647 8 C py
277 -3.158809 10 N py 14 3.107913 1 O s
189 -2.983313 7 C px 43 -2.916973 2 N s
Vector 79 Occ=0.000000D+00 E= 3.078347D-01
MO Center= 2.7D-01, 2.6D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.708037 6 C s 130 -21.529035 5 C s
101 -17.246409 4 C s 43 16.863469 2 N s
188 16.417281 7 C s 162 -15.017047 6 C pz
275 -15.090865 10 N s 131 -14.538269 5 C px
133 -14.410366 5 C pz 160 -13.599575 6 C px
Vector 80 Occ=0.000000D+00 E= 3.098280D-01
MO Center= 1.4D-01, 1.1D+00, 4.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.618260 5 C px 162 2.403020 6 C pz
102 -1.872942 4 C px 160 -1.855923 6 C px
133 -1.818735 5 C pz 247 1.722865 9 C px
249 -1.692282 9 C pz 104 1.471256 4 C pz
218 -1.438193 8 C px 191 -1.299554 7 C pz
Vector 81 Occ=0.000000D+00 E= 3.175883D-01
MO Center= 7.6D-01, -3.4D-01, 8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.738409 10 N s 130 -14.464156 5 C s
219 12.286171 8 C py 162 -10.735325 6 C pz
188 10.252728 7 C s 160 -9.366997 6 C px
101 -9.201963 4 C s 304 -8.497368 11 O s
161 8.222073 6 C py 132 -7.329644 5 C py
Vector 82 Occ=0.000000D+00 E= 3.212446D-01
MO Center= -3.7D-01, 1.1D+00, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.328897 6 C s 130 -26.431905 5 C s
188 25.548619 7 C s 101 -20.154078 4 C s
133 -17.412617 5 C pz 131 -17.278878 5 C px
162 -16.479297 6 C pz 43 -14.954484 2 N s
160 -14.812400 6 C px 190 13.477892 7 C py
Vector 83 Occ=0.000000D+00 E= 3.269300D-01
MO Center= -3.1D-02, -3.4D-01, -2.4D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.899053 11 O px 189 -0.862706 7 C px
307 -0.851234 11 O pz 102 0.843002 4 C px
191 0.809128 7 C pz 104 -0.730268 4 C pz
15 -0.654001 1 O px 17 0.609765 1 O pz
160 0.541828 6 C px 344 -0.460757 13 O px
Vector 84 Occ=0.000000D+00 E= 3.378636D-01
MO Center= -3.9D-01, -8.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.593967 4 C px 104 -3.411797 4 C pz
218 -3.393602 8 C px 220 3.193718 8 C pz
189 1.797375 7 C px 191 -1.711549 7 C pz
133 1.665008 5 C pz 131 -1.516510 5 C px
44 -1.365089 2 N px 46 1.241419 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.403546D-01
MO Center= -2.8D-01, 1.5D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.823559 5 C s 43 -13.049540 2 N s
101 12.432338 4 C s 159 -12.166281 6 C s
190 -10.591361 7 C py 188 -9.348828 7 C s
162 9.231451 6 C pz 160 8.522682 6 C px
131 6.480627 5 C px 133 6.464450 5 C pz
Vector 86 Occ=0.000000D+00 E= 3.450043D-01
MO Center= 1.4D-01, 7.0D-01, 9.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.866639 5 C s 159 -45.521336 6 C s
188 -39.579137 7 C s 101 35.716537 4 C s
162 30.806054 6 C pz 131 30.527297 5 C px
133 30.144845 5 C pz 160 27.267880 6 C px
132 24.544553 5 C py 161 -19.393177 6 C py
Vector 87 Occ=0.000000D+00 E= 3.588412D-01
MO Center= 7.6D-01, -2.7D-01, 8.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.635205 5 C s 159 -14.659209 6 C s
188 -13.378557 7 C s 101 12.871269 4 C s
162 10.984434 6 C pz 133 10.025739 5 C pz
131 9.878545 5 C px 160 9.903346 6 C px
190 -9.739021 7 C py 275 -7.667239 10 N s
Vector 88 Occ=0.000000D+00 E= 3.709382D-01
MO Center= -5.1D-01, -3.6D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.813280 7 C px 191 -2.485872 7 C pz
160 -2.053148 6 C px 162 1.946862 6 C pz
247 -1.338828 9 C px 131 1.296352 5 C px
220 1.203935 8 C pz 133 -1.111833 5 C pz
73 1.087287 3 O px 218 -1.063036 8 C px
Vector 89 Occ=0.000000D+00 E= 3.721919D-01
MO Center= -6.3D-02, -4.0D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -6.880549 9 C pz 130 6.766739 5 C s
247 -6.430689 9 C px 43 -6.050589 2 N s
101 4.922302 4 C s 401 -4.870448 16 H s
304 4.801393 11 O s 278 -4.221613 10 N pz
276 -4.065945 10 N px 343 -3.379544 13 O s
Vector 90 Occ=0.000000D+00 E= 3.773301D-01
MO Center= 9.2D-02, -4.1D-02, 9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.924249 6 C pz 130 7.253087 5 C s
160 7.167941 6 C px 304 6.325010 11 O s
343 -5.801890 13 O s 189 -5.736763 7 C px
191 -5.665405 7 C pz 132 5.606756 5 C py
159 -5.549698 6 C s 277 -5.475087 10 N py
Vector 91 Occ=0.000000D+00 E= 3.810549D-01
MO Center= -3.6D-01, 3.7D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.057139 5 C s 159 -24.651951 6 C s
101 21.128293 4 C s 188 -18.260185 7 C s
131 16.577898 5 C px 133 16.169877 5 C pz
132 15.510094 5 C py 162 15.122130 6 C pz
160 13.371596 6 C px 190 -12.445263 7 C py
Vector 92 Occ=0.000000D+00 E= 3.886032D-01
MO Center= -6.8D-01, -4.8D-03, -7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.304198 9 C py 130 -5.836567 5 C s
401 5.800881 16 H s 247 4.960773 9 C px
249 4.471826 9 C pz 190 4.153118 7 C py
400 4.084177 16 H s 219 -4.042851 8 C py
155 -3.687463 6 C s 133 3.594481 5 C pz
Vector 93 Occ=0.000000D+00 E= 3.934795D-01
MO Center= 8.7D-01, -1.3D-01, 9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.586089 6 C s 130 20.902660 5 C s
101 17.067305 4 C s 188 -16.301478 7 C s
133 15.558866 5 C pz 131 15.206642 5 C px
162 12.086938 6 C pz 190 -11.941054 7 C py
160 10.813102 6 C px 103 8.677008 4 C py
Vector 94 Occ=0.000000D+00 E= 3.963203D-01
MO Center= 4.3D-01, -1.4D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.592387 10 N px 278 -2.544087 10 N pz
44 1.882115 2 N px 46 -1.777494 2 N pz
305 -1.525245 11 O px 307 1.432084 11 O pz
15 -1.245198 1 O px 17 1.166423 1 O pz
344 -0.978757 13 O px 189 -0.941698 7 C px
Vector 95 Occ=0.000000D+00 E= 4.017222D-01
MO Center= 1.1D-01, 6.6D-01, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.542394 6 C s 130 12.942444 5 C s
133 12.183982 5 C pz 101 11.436835 4 C s
131 11.434280 5 C px 190 -10.126365 7 C py
188 -9.423749 7 C s 162 7.715862 6 C pz
249 -7.062826 9 C pz 160 7.012384 6 C px
Vector 96 Occ=0.000000D+00 E= 4.073808D-01
MO Center= 1.5D-02, -9.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.824295 8 C px 220 -6.524449 8 C pz
276 -5.289113 10 N px 278 5.020803 10 N pz
189 -3.611629 7 C px 191 3.480052 7 C pz
44 3.381856 2 N px 46 -3.155424 2 N pz
102 -2.388478 4 C px 104 2.151744 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.082912D-01
MO Center= -1.8D-01, 6.3D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.357585 5 C s 159 -22.214752 6 C s
188 -17.976370 7 C s 103 16.919142 4 C py
133 16.461386 5 C pz 101 16.029899 4 C s
131 15.386694 5 C px 45 -11.967878 2 N py
162 10.872554 6 C pz 190 -10.137912 7 C py
Vector 98 Occ=0.000000D+00 E= 4.218721D-01
MO Center= 2.9D-01, 4.8D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.859558 5 C s 277 -6.929231 10 N py
343 -6.673099 13 O s 159 -6.615029 6 C s
219 6.164696 8 C py 190 -6.115258 7 C py
45 -5.306827 2 N py 103 5.191991 4 C py
162 4.953505 6 C pz 275 4.854609 10 N s
Vector 99 Occ=0.000000D+00 E= 4.307089D-01
MO Center= 5.5D-02, 3.1D-01, 2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.020925 4 C px 104 -5.556142 4 C pz
189 -5.183682 7 C px 218 5.070707 8 C px
191 4.859022 7 C pz 220 -4.549542 8 C pz
44 -4.391851 2 N px 247 -4.306516 9 C px
46 4.173726 2 N pz 249 3.994762 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.317309D-01
MO Center= 5.2D-01, -1.1D+00, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.422469 5 C s 159 -12.582046 6 C s
101 10.232388 4 C s 190 -8.704625 7 C py
188 -8.254814 7 C s 131 7.835004 5 C px
133 7.786117 5 C pz 162 7.353067 6 C pz
132 7.069651 5 C py 160 6.719289 6 C px
Vector 101 Occ=0.000000D+00 E= 4.403047D-01
MO Center= -1.9D-01, -4.1D-02, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.903618 6 C s 103 -12.637927 4 C py
248 11.508056 9 C py 133 -11.429476 5 C pz
130 -11.157633 5 C s 131 -10.606410 5 C px
188 10.449874 7 C s 220 9.937484 8 C pz
101 -9.345360 4 C s 218 8.785578 8 C px
Vector 102 Occ=0.000000D+00 E= 4.481690D-01
MO Center= 9.2D-03, 7.5D-02, 4.8D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.927050 5 C s 159 -19.919428 6 C s
190 -16.541508 7 C py 101 15.601796 4 C s
131 14.031981 5 C px 133 14.014135 5 C pz
162 13.992094 6 C pz 188 -13.913846 7 C s
160 12.626765 6 C px 103 11.154680 4 C py
Vector 103 Occ=0.000000D+00 E= 4.569877D-01
MO Center= 4.1D-01, -1.4D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.225501 6 C s 130 -23.975871 5 C s
101 -20.190105 4 C s 188 19.907055 7 C s
132 -18.527761 5 C py 162 -17.179407 6 C pz
131 -16.084447 5 C px 133 -15.365826 5 C pz
160 -15.240760 6 C px 161 10.418437 6 C py
Vector 104 Occ=0.000000D+00 E= 4.619048D-01
MO Center= 5.7D-01, 1.0D+00, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 6.610453 7 C py 45 5.943600 2 N py
372 -5.869270 14 O s 103 -5.601863 4 C py
159 5.568004 6 C s 130 -4.979135 5 C s
43 4.119652 2 N s 14 -4.002380 1 O s
277 4.017394 10 N py 132 3.976640 5 C py
Vector 105 Occ=0.000000D+00 E= 4.659445D-01
MO Center= -1.8D-01, -9.6D-01, -9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.185713 10 N s 219 7.454958 8 C py
304 -7.222196 11 O s 277 -6.645338 10 N py
343 -5.499660 13 O s 213 5.459909 8 C s
248 -5.381723 9 C py 14 5.299088 1 O s
104 -5.219316 4 C pz 159 -5.219487 6 C s
Vector 106 Occ=0.000000D+00 E= 4.778369D-01
MO Center= -9.0D-01, 5.6D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.289064 6 C s 130 34.799450 5 C s
188 -29.302129 7 C s 133 27.273723 5 C pz
101 26.877953 4 C s 131 26.766815 5 C px
162 19.763221 6 C pz 160 17.577161 6 C px
190 -16.539488 7 C py 103 15.681240 4 C py
Vector 107 Occ=0.000000D+00 E= 4.977157D-01
MO Center= -5.3D-01, -5.9D-03, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.301617 2 N s 72 -8.042949 3 O s
159 -7.862145 6 C s 220 -7.102520 8 C pz
218 -6.218884 8 C px 249 6.041646 9 C pz
191 5.687427 7 C pz 278 5.605981 10 N pz
247 5.203862 9 C px 248 -5.194471 9 C py
Vector 108 Occ=0.000000D+00 E= 5.042516D-01
MO Center= -1.5D-01, 2.4D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.455060 2 N s 104 10.370768 4 C pz
102 9.319073 4 C px 14 -9.258227 1 O s
219 -9.203150 8 C py 248 8.198151 9 C py
46 -7.320473 2 N pz 44 -6.564000 2 N px
72 -6.493808 3 O s 278 -5.766118 10 N pz
Vector 109 Occ=0.000000D+00 E= 5.072348D-01
MO Center= -1.3D-01, -3.9D-01, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.071621 5 C s 159 -22.813172 6 C s
188 -22.864438 7 C s 133 20.416964 5 C pz
101 19.801335 4 C s 131 19.706999 5 C px
162 14.822733 6 C pz 160 13.075172 6 C px
190 -10.787602 7 C py 161 -9.683448 6 C py
Vector 110 Occ=0.000000D+00 E= 5.116241D-01
MO Center= 9.1D-01, 2.3D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.220008 10 N s 219 11.011632 8 C py
248 -7.370460 9 C py 372 -6.535971 14 O s
43 -6.358430 2 N s 72 5.496816 3 O s
220 -5.092410 8 C pz 304 -4.303747 11 O s
104 -3.993623 4 C pz 191 3.954026 7 C pz
Vector 111 Occ=0.000000D+00 E= 5.267155D-01
MO Center= -3.5D-01, 1.8D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.448805 6 C s 275 -17.125869 10 N s
130 -14.484525 5 C s 101 -12.121932 4 C s
43 11.983833 2 N s 188 11.518350 7 C s
343 10.192971 13 O s 133 -10.013393 5 C pz
131 -9.744720 5 C px 72 -6.757161 3 O s
Vector 112 Occ=0.000000D+00 E= 5.351314D-01
MO Center= 1.0D-01, -7.5D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.904452 10 N s 343 -11.063059 13 O s
43 -10.770290 2 N s 372 -10.070803 14 O s
219 9.086473 8 C py 304 -8.460150 11 O s
104 -7.943660 4 C pz 102 -7.127410 4 C px
322 7.074514 12 H s 242 6.409145 9 C s
Vector 113 Occ=0.000000D+00 E= 5.555332D-01
MO Center= 5.9D-01, 3.9D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.296678 6 C s 275 -16.247795 10 N s
130 -14.717740 5 C s 101 -10.798690 4 C s
188 10.426866 7 C s 184 10.134545 7 C s
131 -9.607299 5 C px 103 -9.557234 4 C py
133 -9.501680 5 C pz 162 -8.775601 6 C pz
Vector 114 Occ=0.000000D+00 E= 5.670859D-01
MO Center= -2.6D-01, 6.1D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.372474 2 N s 275 -11.209475 10 N s
188 -9.407094 7 C s 242 8.495292 9 C s
126 -7.649656 5 C s 130 7.368606 5 C s
72 -7.163644 3 O s 343 6.828150 13 O s
104 6.199975 4 C pz 102 6.108236 4 C px
Vector 115 Occ=0.000000D+00 E= 5.831753D-01
MO Center= -4.5D-01, 5.9D-02, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.327356 2 N s 275 21.346297 10 N s
130 -18.554544 5 C s 14 -17.655745 1 O s
101 -11.455822 4 C s 304 -11.146878 11 O s
188 10.638890 7 C s 159 9.954143 6 C s
133 -9.667605 5 C pz 190 9.581220 7 C py
Vector 116 Occ=0.000000D+00 E= 5.880453D-01
MO Center= -2.9D-01, 2.8D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.845615 3 O s 14 -7.973470 1 O s
45 7.992946 2 N py 155 5.608775 6 C s
43 -5.062282 2 N s 343 4.951621 13 O s
130 -4.332314 5 C s 159 4.235921 6 C s
188 3.408742 7 C s 242 3.417019 9 C s
Vector 117 Occ=0.000000D+00 E= 5.980032D-01
MO Center= -6.8D-01, 2.8D-01, -7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.995660 3 O s 159 -17.009068 6 C s
45 15.941423 2 N py 188 -14.760469 7 C s
43 -14.437571 2 N s 133 13.570074 5 C pz
131 13.438191 5 C px 101 12.590533 4 C s
130 11.003328 5 C s 14 -10.226189 1 O s
Vector 118 Occ=0.000000D+00 E= 6.173789D-01
MO Center= 8.1D-01, -1.3D+00, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.761985 11 O s 343 -26.422808 13 O s
130 23.083586 5 C s 159 -22.348155 6 C s
101 19.140362 4 C s 276 -19.006514 10 N px
278 -19.060175 10 N pz 162 18.123618 6 C pz
190 -17.281436 7 C py 131 16.327964 5 C px
Vector 119 Occ=0.000000D+00 E= 6.258763D-01
MO Center= 1.8D-01, 4.5D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.737057 4 C px 104 -1.646907 4 C pz
218 1.504825 8 C px 220 -1.410660 8 C pz
247 -1.238615 9 C px 249 1.226870 9 C pz
131 -0.906941 5 C px 133 0.748565 5 C pz
44 -0.734090 2 N px 46 0.695841 2 N pz
Vector 120 Occ=0.000000D+00 E= 6.360212D-01
MO Center= -3.4D-01, -6.0D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.320544 9 C px 102 2.194827 4 C px
249 2.033886 9 C pz 104 -1.937465 4 C pz
218 1.883936 8 C px 220 -1.664468 8 C pz
276 -1.183348 10 N px 44 -1.160680 2 N px
131 -1.144234 5 C px 133 1.098270 5 C pz
Vector 121 Occ=0.000000D+00 E= 6.390440D-01
MO Center= -6.3D-01, 8.7D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.687532 1 O s 45 -20.253955 2 N py
72 -15.180086 3 O s 304 -12.771204 11 O s
275 12.586195 10 N s 43 -10.732894 2 N s
249 10.103771 9 C pz 104 -9.092068 4 C pz
132 -9.076203 5 C py 219 8.973430 8 C py
Vector 122 Occ=0.000000D+00 E= 6.601352D-01
MO Center= -4.1D-01, -7.3D-02, -4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.781912 5 C s 159 -10.170279 6 C s
97 9.953917 4 C s 43 -9.627242 2 N s
45 9.580011 2 N py 101 9.132210 4 C s
132 8.503911 5 C py 275 8.271653 10 N s
72 8.028211 3 O s 188 -7.963715 7 C s
Vector 123 Occ=0.000000D+00 E= 6.616944D-01
MO Center= -2.6D-01, 1.4D+00, -4.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.267979 2 N s 155 9.240902 6 C s
104 8.360935 4 C pz 102 7.761419 4 C px
97 -7.195175 4 C s 126 -6.455260 5 C s
72 -5.069370 3 O s 249 -4.554444 9 C pz
247 -4.095405 9 C px 220 3.918676 8 C pz
Vector 124 Occ=0.000000D+00 E= 6.648710D-01
MO Center= -2.5D-01, 1.6D+00, -4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.963059 5 C px 133 -0.927998 5 C pz
127 -0.807615 5 C px 44 0.766815 2 N px
129 0.744333 5 C pz 46 -0.720782 2 N pz
104 0.717960 4 C pz 102 -0.604927 4 C px
100 0.489490 4 C pz 98 -0.464453 4 C px
Vector 125 Occ=0.000000D+00 E= 6.735867D-01
MO Center= 6.2D-01, 3.1D-03, 9.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.482998 10 N s 155 9.722999 6 C s
184 -8.544096 7 C s 213 -7.716918 8 C s
304 -7.355062 11 O s 219 5.934180 8 C py
220 -4.114658 8 C pz 218 -4.093602 8 C px
277 3.956708 10 N py 278 3.838845 10 N pz
Vector 126 Occ=0.000000D+00 E= 6.739099D-01
MO Center= 7.5D-01, 1.9D-01, 4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.974366 10 N s 155 5.407909 6 C s
184 -4.379309 7 C s 304 -4.205107 11 O s
213 -3.818857 8 C s 130 -2.882043 5 C s
220 -2.671546 8 C pz 276 2.645836 10 N px
249 2.533759 9 C pz 219 2.512139 8 C py
Vector 127 Occ=0.000000D+00 E= 6.744143D-01
MO Center= 5.8D-01, 7.9D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.251794 5 C s 159 -6.820015 6 C s
322 6.200425 12 H s 343 -5.965302 13 O s
45 -5.778298 2 N py 275 4.950821 10 N s
103 4.816917 4 C py 101 4.622165 4 C s
14 4.274446 1 O s 72 -3.810386 3 O s
Vector 128 Occ=0.000000D+00 E= 7.127842D-01
MO Center= 7.5D-01, 5.8D-01, 7.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.184977 7 C s 213 -11.649361 8 C s
159 -9.191552 6 C s 188 -8.232653 7 C s
133 7.809808 5 C pz 130 7.734772 5 C s
131 7.380432 5 C px 101 7.231404 4 C s
43 -5.680315 2 N s 126 -5.587985 5 C s
Vector 129 Occ=0.000000D+00 E= 7.215517D-01
MO Center= 4.8D-01, 6.0D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.778468 2 N px 46 -0.747162 2 N pz
98 -0.714349 4 C px 131 0.655516 5 C px
100 0.635535 4 C pz 133 -0.637715 5 C pz
160 -0.629824 6 C px 218 0.619408 8 C px
156 0.597449 6 C px 158 -0.548428 6 C pz
Vector 130 Occ=0.000000D+00 E= 7.298358D-01
MO Center= 6.2D-01, 9.9D-01, 5.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.293843 6 C s 130 23.002106 5 C s
101 17.490286 4 C s 188 -17.240297 7 C s
162 15.405230 6 C pz 160 13.828586 6 C px
131 12.939080 5 C px 133 12.629698 5 C pz
190 -12.157076 7 C py 132 11.970350 5 C py
Vector 131 Occ=0.000000D+00 E= 7.345556D-01
MO Center= 3.1D-01, 3.3D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.260022 8 C px 216 -1.161872 8 C pz
185 -0.835299 7 C px 276 -0.814943 10 N px
278 0.809457 10 N pz 187 0.770121 7 C pz
127 0.755704 5 C px 131 -0.727177 5 C px
129 -0.700446 5 C pz 133 0.590447 5 C pz
Vector 132 Occ=0.000000D+00 E= 7.487529D-01
MO Center= -2.1D-01, 3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.402271 4 C s 43 14.119104 2 N s
155 -12.010401 6 C s 242 10.875475 9 C s
126 10.695800 5 C s 213 -9.584793 8 C s
184 8.259421 7 C s 275 7.788675 10 N s
14 -5.554651 1 O s 130 -5.235742 5 C s
Vector 133 Occ=0.000000D+00 E= 7.564448D-01
MO Center= -1.3D-01, 1.1D+00, -2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.215863 4 C px 100 -1.156641 4 C pz
243 -0.844196 9 C px 245 0.798225 9 C pz
185 0.715112 7 C px 44 -0.697065 2 N px
187 -0.687527 7 C pz 46 0.675571 2 N pz
156 -0.632867 6 C px 189 -0.624258 7 C px
Vector 134 Occ=0.000000D+00 E= 7.735738D-01
MO Center= 2.4D-01, 3.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.134795 6 C s 130 17.181557 5 C s
101 13.692616 4 C s 133 13.564243 5 C pz
131 12.815965 5 C px 188 -12.497314 7 C s
103 11.041309 4 C py 190 -10.955986 7 C py
248 -9.893376 9 C py 162 9.219709 6 C pz
Vector 135 Occ=0.000000D+00 E= 7.891972D-01
MO Center= 2.5D-01, 7.7D-02, 2.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.556070 7 C s 372 -9.604946 14 O s
322 8.852934 12 H s 43 6.972797 2 N s
97 -6.514894 4 C s 126 5.810068 5 C s
104 5.135735 4 C pz 14 -4.967088 1 O s
102 4.462413 4 C px 213 4.425913 8 C s
Vector 136 Occ=0.000000D+00 E= 7.911741D-01
MO Center= -1.8D-01, 1.2D+00, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.368976 5 C s 132 12.169623 5 C py
97 -9.981801 4 C s 322 -9.902321 12 H s
130 7.628795 5 C s 372 6.990056 14 O s
162 6.853391 6 C pz 159 -6.815478 6 C s
160 6.104713 6 C px 390 -5.885294 15 H s
Vector 137 Occ=0.000000D+00 E= 7.990983D-01
MO Center= 1.9D-01, 8.3D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.536075 6 C pz 131 1.493748 5 C px
160 -1.450429 6 C px 156 1.362995 6 C px
185 -1.347384 7 C px 133 -1.275712 5 C pz
187 1.274268 7 C pz 158 -1.253771 6 C pz
189 1.226324 7 C px 127 -1.169493 5 C px
Vector 138 Occ=0.000000D+00 E= 8.055720D-01
MO Center= 1.1D-01, 7.5D-01, 3.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.777320 10 N px 184 -0.728109 7 C s
97 -0.664855 4 C s 213 0.608928 8 C s
156 0.560559 6 C px 247 0.558238 9 C px
189 0.530070 7 C px 160 -0.504361 6 C px
158 -0.501144 6 C pz 43 0.470823 2 N s
Vector 139 Occ=0.000000D+00 E= 8.073192D-01
MO Center= -2.7D-02, 4.9D-01, -6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.494486 7 C s 97 12.834317 4 C s
213 -12.064599 8 C s 155 -9.696208 6 C s
43 -8.656752 2 N s 275 8.360300 10 N s
343 -6.261916 13 O s 249 -6.170007 9 C pz
247 -5.454133 9 C px 271 -4.783929 10 N s
Vector 140 Occ=0.000000D+00 E= 8.488648D-01
MO Center= 3.1D-02, -5.0D-02, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.116395 7 C s 126 -7.020808 5 C s
155 -6.469109 6 C s 39 -6.403693 2 N s
271 6.199887 10 N s 275 -5.838584 10 N s
130 5.370094 5 C s 97 5.004137 4 C s
188 -4.119707 7 C s 248 -3.721220 9 C py
Vector 141 Occ=0.000000D+00 E= 8.553869D-01
MO Center= -5.3D-01, 9.8D-02, -5.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.238916 8 C s 39 8.675899 2 N s
130 8.401947 5 C s 275 -7.456084 10 N s
372 6.397046 14 O s 322 -6.312963 12 H s
101 5.999532 4 C s 242 -4.983568 9 C s
162 4.854975 6 C pz 184 -4.599995 7 C s
Vector 142 Occ=0.000000D+00 E= 8.608271D-01
MO Center= 3.0D-01, -5.4D-01, 3.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.531999 4 C s 271 9.205177 10 N s
43 -6.578253 2 N s 155 5.748676 6 C s
242 -4.743628 9 C s 244 -4.695169 9 C py
130 4.515063 5 C s 343 -4.124729 13 O s
372 -3.851533 14 O s 39 3.712808 2 N s
Vector 143 Occ=0.000000D+00 E= 8.851649D-01
MO Center= 1.7D-01, 1.6D+00, 4.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.371609 5 C s 155 -10.305548 6 C s
97 7.970779 4 C s 213 7.530041 8 C s
322 -6.637380 12 H s 242 -4.785902 9 C s
158 4.580045 6 C pz 43 -4.440639 2 N s
156 4.275423 6 C px 127 3.905456 5 C px
Vector 144 Occ=0.000000D+00 E= 8.895768D-01
MO Center= 7.1D-01, 2.6D-01, 7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.757708 8 C px 220 1.716154 8 C pz
189 1.608639 7 C px 191 -1.488288 7 C pz
276 1.448977 10 N px 278 -1.423386 10 N pz
160 -0.964364 6 C px 162 0.750147 6 C pz
127 -0.733617 5 C px 133 -0.656107 5 C pz
Vector 145 Occ=0.000000D+00 E= 8.932045D-01
MO Center= 1.2D-01, 3.5D-01, 8.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.397790 6 C s 126 -14.818886 5 C s
184 -13.766557 7 C s 242 9.967026 9 C s
213 5.573610 8 C s 215 4.862308 8 C py
185 4.250827 7 C px 187 4.126666 7 C pz
186 3.962339 7 C py 128 3.910145 5 C py
Vector 146 Occ=0.000000D+00 E= 8.986151D-01
MO Center= -1.5D-01, 4.8D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.028470 4 C px 104 -1.000876 4 C pz
44 -0.881062 2 N px 46 0.854082 2 N pz
40 0.643371 2 N px 42 -0.622305 2 N pz
156 0.520806 6 C px 127 -0.517297 5 C px
158 -0.517484 6 C pz 214 0.505752 8 C px
Vector 147 Occ=0.000000D+00 E= 9.190132D-01
MO Center= 6.4D-01, 2.1D-02, 6.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.868540 8 C pz 214 0.807412 8 C px
272 -0.588828 10 N px 187 0.571810 7 C pz
274 0.570213 10 N pz 185 -0.565340 7 C px
112 0.488866 4 C dxy 327 -0.449577 12 H px
115 -0.440811 4 C dyz 329 0.424860 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.237463D-01
MO Center= -2.1D-02, 2.2D-01, -3.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.399296 9 C s 97 -18.870528 4 C s
213 -18.343898 8 C s 155 -17.910461 6 C s
126 15.121500 5 C s 184 13.199440 7 C s
271 6.639088 10 N s 244 4.948832 9 C py
304 -4.860080 11 O s 39 4.301598 2 N s
Vector 149 Occ=0.000000D+00 E= 9.445455D-01
MO Center= 3.1D-01, -6.3D-01, 4.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.035567 8 C px 220 -1.898405 8 C pz
276 -1.603208 10 N px 278 1.584459 10 N pz
272 1.130961 10 N px 274 -1.116548 10 N pz
189 -0.896064 7 C px 249 0.875333 9 C pz
191 0.858161 7 C pz 247 -0.760033 9 C px
Vector 150 Occ=0.000000D+00 E= 9.473223D-01
MO Center= -4.7D-02, 7.2D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.468109 5 C s 97 -10.852495 4 C s
99 -10.185574 4 C py 130 8.635783 5 C s
159 -7.757829 6 C s 184 7.397117 7 C s
128 -6.744800 5 C py 101 6.579649 4 C s
188 -6.501370 7 C s 131 5.979687 5 C px
Vector 151 Occ=0.000000D+00 E= 9.675021D-01
MO Center= -6.7D-01, 6.5D-01, -7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.739364 4 C px 44 1.661471 2 N px
104 1.605554 4 C pz 46 -1.534010 2 N pz
40 -1.214654 2 N px 42 1.130577 2 N pz
218 0.994519 8 C px 276 -0.959317 10 N px
220 -0.943373 8 C pz 278 0.917480 10 N pz
Vector 152 Occ=0.000000D+00 E= 9.685463D-01
MO Center= -1.7D-01, 5.1D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.396865 9 C s 213 -13.661911 8 C s
99 11.856627 4 C py 186 -9.640044 7 C py
184 8.386083 7 C s 215 -8.127553 8 C py
97 -6.732966 4 C s 244 5.866711 9 C py
129 4.375265 5 C pz 127 4.272764 5 C px
Vector 153 Occ=0.000000D+00 E= 9.812623D-01
MO Center= 5.6D-02, -3.4D-01, 9.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.734433 8 C px 220 -1.598546 8 C pz
102 -1.447028 4 C px 104 1.390551 4 C pz
276 -1.381401 10 N px 278 1.269918 10 N pz
44 1.215755 2 N px 46 -1.173001 2 N pz
272 0.970088 10 N px 274 -0.912528 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.006084D+00
MO Center= -3.2D-01, 3.5D-01, -3.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.853344 8 C s 242 -8.859167 9 C s
43 6.886946 2 N s 372 -6.253989 14 O s
184 6.002056 7 C s 72 -5.466475 3 O s
130 4.977990 5 C s 248 -4.725984 9 C py
187 4.311805 7 C pz 185 4.249076 7 C px
Vector 155 Occ=0.000000D+00 E= 1.029307D+00
MO Center= 6.6D-01, -3.5D-01, 7.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -12.740021 7 C py 155 11.604507 6 C s
275 8.194782 10 N s 215 -7.697295 8 C py
97 7.253501 4 C s 242 -6.993524 9 C s
214 -6.541320 8 C px 216 -6.203153 8 C pz
157 -6.082043 6 C py 128 5.609602 5 C py
Vector 156 Occ=0.000000D+00 E= 1.034633D+00
MO Center= 4.0D-01, 3.5D-01, 3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.260267 4 C s 39 6.052372 2 N s
275 5.544175 10 N s 155 -4.372458 6 C s
100 3.528506 4 C pz 190 3.504582 7 C py
98 3.246890 4 C px 186 3.067727 7 C py
159 2.962863 6 C s 322 2.839493 12 H s
Vector 157 Occ=0.000000D+00 E= 1.049384D+00
MO Center= 2.0D-01, -3.1D-01, 2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.611111 8 C s 271 -8.837859 10 N s
155 -8.654543 6 C s 186 7.481366 7 C py
130 7.061398 5 C s 372 6.657076 14 O s
39 -6.354598 2 N s 159 -5.957589 6 C s
97 5.906012 4 C s 216 5.896937 8 C pz
Vector 158 Occ=0.000000D+00 E= 1.063412D+00
MO Center= -2.2D-01, 2.3D-01, -2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.623533 8 C s 97 -7.918198 4 C s
43 -6.012427 2 N s 39 5.743403 2 N s
271 -5.369871 10 N s 372 -4.515968 14 O s
186 3.945872 7 C py 128 -3.626744 5 C py
275 3.405514 10 N s 130 -3.196677 5 C s
Vector 159 Occ=0.000000D+00 E= 1.109889D+00
MO Center= 1.7D-02, -3.6D-01, 5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.480996 9 C px 98 -1.281496 4 C px
245 -1.118931 9 C pz 100 0.908870 4 C pz
129 -0.570658 5 C pz 216 0.523714 8 C pz
249 0.517751 9 C pz 405 -0.482823 16 H px
227 0.462164 8 C dxx 247 -0.445434 9 C px
Vector 160 Occ=0.000000D+00 E= 1.113020D+00
MO Center= 2.8D-01, 3.3D-01, 2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.442654 8 C s 184 -8.763681 7 C s
155 6.842152 6 C s 187 5.276432 7 C pz
185 4.705351 7 C px 99 3.666936 4 C py
245 -3.546379 9 C pz 243 -3.315222 9 C px
215 3.294932 8 C py 126 -3.165417 5 C s
Vector 161 Occ=0.000000D+00 E= 1.134495D+00
MO Center= -4.1D-01, 6.0D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.086275 5 C px 129 -0.985756 5 C pz
214 0.717604 8 C px 216 -0.685789 8 C pz
98 -0.662630 4 C px 115 0.503594 4 C dyz
112 -0.500039 4 C dxy 100 0.489815 4 C pz
395 -0.488863 15 H px 397 0.457419 15 H pz
Vector 162 Occ=0.000000D+00 E= 1.144654D+00
MO Center= -4.9D-02, 2.2D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.936673 5 C s 155 -12.986082 6 C s
97 -8.132495 4 C s 213 -7.839194 8 C s
100 -7.612346 4 C pz 98 -7.224657 4 C px
184 6.771356 7 C s 43 -5.617706 2 N s
242 5.375174 9 C s 39 -4.774068 2 N s
Vector 163 Occ=0.000000D+00 E= 1.158418D+00
MO Center= 2.3D-01, -3.9D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.929908 4 C px 243 -0.846110 9 C px
245 0.671221 9 C pz 405 0.629448 16 H px
199 0.624756 7 C dxy 202 -0.613055 7 C dyz
301 0.602627 11 O px 407 -0.596034 16 H pz
100 -0.564101 4 C pz 303 -0.559844 11 O pz
Vector 164 Occ=0.000000D+00 E= 1.165972D+00
MO Center= 8.7D-01, -8.8D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -16.874699 9 C s 155 16.570189 6 C s
184 -14.649486 7 C s 215 13.832498 8 C py
126 -11.121356 5 C s 97 10.865835 4 C s
213 8.942456 8 C s 244 -8.487479 9 C py
187 6.511118 7 C pz 372 -6.270887 14 O s
Vector 165 Occ=0.000000D+00 E= 1.173628D+00
MO Center= 3.4D-01, -7.1D-01, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.724973 10 N s 184 16.340820 7 C s
155 -14.666554 6 C s 159 13.474706 6 C s
242 13.160036 9 C s 215 -11.872047 8 C py
275 -10.276725 10 N s 130 -9.860697 5 C s
97 -9.357969 4 C s 126 8.756286 5 C s
Vector 166 Occ=0.000000D+00 E= 1.176416D+00
MO Center= -3.5D-01, -8.6D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.783589 13 O px 271 -0.688704 10 N s
342 -0.646262 13 O pz 11 0.594611 1 O px
184 0.588961 7 C s 69 -0.557349 3 O px
301 -0.544232 11 O px 159 0.529155 6 C s
13 -0.523955 1 O pz 344 -0.511475 13 O px
Vector 167 Occ=0.000000D+00 E= 1.185007D+00
MO Center= -8.6D-01, 1.5D-02, -9.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.656960 3 O px 71 0.630148 3 O pz
11 0.606184 1 O px 13 -0.582383 1 O pz
261 0.514660 9 C dzz 256 -0.483148 9 C dxx
15 -0.452752 1 O px 73 0.454038 3 O px
17 0.426155 1 O pz 199 0.427338 7 C dxy
Vector 168 Occ=0.000000D+00 E= 1.187192D+00
MO Center= 8.3D-02, 2.5D-01, 6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.243856 5 C s 39 15.364201 2 N s
155 13.275304 6 C s 242 -9.868986 9 C s
100 8.888409 4 C pz 98 8.256197 4 C px
213 7.960554 8 C s 129 -6.742962 5 C pz
127 -5.970979 5 C px 368 -4.393386 14 O s
Vector 169 Occ=0.000000D+00 E= 1.197467D+00
MO Center= -1.5D+00, 5.0D-01, -1.7D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.728757 6 C s 130 14.080711 5 C s
188 -12.614233 7 C s 101 11.245754 4 C s
133 11.180468 5 C pz 131 10.961519 5 C px
43 -9.044394 2 N s 162 8.131621 6 C pz
72 7.728686 3 O s 160 7.236894 6 C px
Vector 170 Occ=0.000000D+00 E= 1.205491D+00
MO Center= -5.6D-01, -6.6D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.066056 8 C px 220 -1.047441 8 C pz
247 -0.932444 9 C px 249 0.905355 9 C pz
340 -0.817430 13 O px 276 -0.788101 10 N px
342 0.761653 13 O pz 278 0.731964 10 N pz
344 0.711205 13 O px 257 -0.698656 9 C dxy
Vector 171 Occ=0.000000D+00 E= 1.217857D+00
MO Center= -1.7D+00, 8.5D-01, -1.9D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.690815 2 N px 46 -1.581868 2 N pz
11 1.110879 1 O px 13 -1.081984 1 O pz
15 -1.079176 1 O px 17 1.041051 1 O pz
73 -0.846792 3 O px 69 0.820521 3 O px
71 -0.764625 3 O pz 75 0.761086 3 O pz
Vector 172 Occ=0.000000D+00 E= 1.217975D+00
MO Center= -5.4D-02, 2.0D-01, -8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.467257 4 C s 155 10.943394 6 C s
159 10.298996 6 C s 126 -8.933008 5 C s
130 -8.774916 5 C s 133 -7.719420 5 C pz
184 -7.597641 7 C s 131 -7.344300 5 C px
101 -7.061964 4 C s 188 6.997638 7 C s
Vector 173 Occ=0.000000D+00 E= 1.221808D+00
MO Center= 1.1D+00, -1.6D+00, 1.4D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.489745 10 N px 278 -1.387042 10 N pz
301 1.133262 11 O px 303 -1.055378 11 O pz
305 -1.000737 11 O px 307 0.929573 11 O pz
340 0.819586 13 O px 344 -0.789283 13 O px
342 -0.769616 13 O pz 346 0.746681 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.240943D+00
MO Center= 5.1D-01, -3.6D-01, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.573636 4 C s 213 9.189156 8 C s
242 -8.671069 9 C s 126 -8.437297 5 C s
275 8.145843 10 N s 343 -7.744750 13 O s
100 6.017696 4 C pz 98 5.920768 4 C px
188 5.530422 7 C s 128 5.501817 5 C py
Vector 175 Occ=0.000000D+00 E= 1.253604D+00
MO Center= -6.4D-02, -4.6D-01, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.538726 9 C s 72 10.850635 3 O s
43 -10.681265 2 N s 275 9.684056 10 N s
97 -9.227033 4 C s 155 -7.780264 6 C s
126 7.674427 5 C s 343 -7.633083 13 O s
45 5.957301 2 N py 100 -5.948026 4 C pz
Vector 176 Occ=0.000000D+00 E= 1.260480D+00
MO Center= -5.8D-02, -6.4D-01, -3.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.301064 9 C s 97 -16.456582 4 C s
155 -12.323333 6 C s 126 11.372023 5 C s
213 -8.883501 8 C s 100 -7.828997 4 C pz
244 7.708389 9 C py 343 7.677953 13 O s
304 -7.298512 11 O s 98 -7.216300 4 C px
Vector 177 Occ=0.000000D+00 E= 1.262636D+00
MO Center= 1.6D+00, 6.0D-01, 1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.216658 7 C px 191 -2.152617 7 C pz
218 -1.883554 8 C px 220 1.826751 8 C pz
369 1.528306 14 O px 371 -1.411841 14 O pz
373 -1.223080 14 O px 375 1.169896 14 O pz
102 -1.112838 4 C px 160 -1.010463 6 C px
Vector 178 Occ=0.000000D+00 E= 1.270092D+00
MO Center= 3.5D-01, 6.7D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.262106 8 C s 155 14.775634 6 C s
184 -13.772132 7 C s 242 -13.665213 9 C s
215 9.005247 8 C py 126 -7.419364 5 C s
159 -6.591619 6 C s 130 6.268202 5 C s
244 -6.248674 9 C py 97 6.191967 4 C s
Vector 179 Occ=0.000000D+00 E= 1.277356D+00
MO Center= -4.6D-01, 6.8D-01, -5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.216277 4 C px 104 -1.138922 4 C pz
141 -0.912556 5 C dxy 44 -0.881855 2 N px
100 0.857288 4 C pz 98 -0.843111 4 C px
46 0.819425 2 N pz 144 0.820170 5 C dyz
40 0.797585 2 N px 247 -0.792763 9 C px
Vector 180 Occ=0.000000D+00 E= 1.282027D+00
MO Center= -5.7D-01, -7.1D-02, -6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.562283 1 O s 304 -13.644332 11 O s
43 -12.841516 2 N s 343 8.424980 13 O s
45 -7.652005 2 N py 39 -7.604123 2 N s
155 -7.490839 6 C s 97 6.789467 4 C s
276 6.547112 10 N px 278 6.567739 10 N pz
Vector 181 Occ=0.000000D+00 E= 1.297348D+00
MO Center= 5.1D-02, 1.7D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.002039 8 C s 184 -8.521046 7 C s
159 8.423356 6 C s 186 7.472450 7 C py
130 -6.826046 5 C s 155 -6.312705 6 C s
245 -6.268188 9 C pz 14 -6.182243 1 O s
343 6.104736 13 O s 243 -5.933999 9 C px
Vector 182 Occ=0.000000D+00 E= 1.306765D+00
MO Center= -1.8D-01, 4.1D-01, -2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.273548 9 C s 126 -8.731869 5 C s
72 -7.313547 3 O s 155 -6.958616 6 C s
184 -6.136630 7 C s 43 5.537720 2 N s
99 5.143925 4 C py 130 4.825281 5 C s
45 -4.439843 2 N py 343 -4.316124 13 O s
Vector 183 Occ=0.000000D+00 E= 1.317889D+00
MO Center= 1.3D-01, -3.9D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.892737 8 C px 220 -1.794576 8 C pz
189 -1.465558 7 C px 247 -1.449539 9 C px
102 1.422814 4 C px 191 1.398706 7 C pz
249 1.363818 9 C pz 104 -1.340943 4 C pz
214 -1.202442 8 C px 216 1.163386 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.322940D+00
MO Center= 4.4D-02, 3.5D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.739596 9 C s 130 8.975718 5 C s
97 -8.702861 4 C s 14 7.386335 1 O s
159 -7.231729 6 C s 72 -7.191847 3 O s
213 -6.885677 8 C s 45 -6.825423 2 N py
244 6.794142 9 C py 343 -6.104998 13 O s
Vector 185 Occ=0.000000D+00 E= 1.338189D+00
MO Center= 1.6D-02, -4.4D-01, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 20.950598 9 C s 275 -17.029722 10 N s
97 -14.585708 4 C s 304 11.008647 11 O s
184 10.260434 7 C s 244 9.984373 9 C py
14 9.750278 1 O s 43 -8.945648 2 N s
99 8.649727 4 C py 271 -8.344824 10 N s
Vector 186 Occ=0.000000D+00 E= 1.346604D+00
MO Center= 2.1D-01, -4.1D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.105891 9 C s 343 9.550521 13 O s
43 -8.612331 2 N s 275 -8.590141 10 N s
215 -6.003334 8 C py 184 5.352274 7 C s
213 -5.331242 8 C s 10 -5.125403 1 O s
368 4.976840 14 O s 339 -4.616265 13 O s
Vector 187 Occ=0.000000D+00 E= 1.357156D+00
MO Center= 1.3D-01, -5.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.217815 2 N s 130 -14.124648 5 C s
184 13.812090 7 C s 159 13.180435 6 C s
304 -12.533927 11 O s 343 12.247439 13 O s
101 -11.429684 4 C s 72 -11.092941 3 O s
242 -11.129278 9 C s 131 -10.709254 5 C px
Vector 188 Occ=0.000000D+00 E= 1.383618D+00
MO Center= -1.5D-01, -2.9D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.415328 3 O s 14 -8.334680 1 O s
45 7.277223 2 N py 97 6.826159 4 C s
159 -6.560309 6 C s 244 -5.804312 9 C py
99 -5.008929 4 C py 271 4.746402 10 N s
101 4.717337 4 C s 242 -4.640093 9 C s
Vector 189 Occ=0.000000D+00 E= 1.394648D+00
MO Center= 2.2D-01, 7.9D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.072411 6 C dxx 174 -1.062439 6 C dzz
261 -0.796254 9 C dzz 257 -0.783973 9 C dxy
256 0.763811 9 C dxx 127 0.726743 5 C px
140 0.677210 5 C dxx 227 0.649012 8 C dxx
129 -0.641427 5 C pz 145 -0.641528 5 C dzz
Vector 190 Occ=0.000000D+00 E= 1.401923D+00
MO Center= 6.8D-01, -1.3D-01, 7.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.113547 10 N s 304 -11.568854 11 O s
130 -11.080586 5 C s 188 8.729638 7 C s
101 -8.559264 4 C s 213 -7.923934 8 C s
219 7.646457 8 C py 45 -7.425993 2 N py
159 7.014727 6 C s 99 6.882175 4 C py
Vector 191 Occ=0.000000D+00 E= 1.411209D+00
MO Center= -1.3D-01, -4.4D-01, -9.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.225064 10 N s 343 -6.639718 13 O s
339 6.317327 13 O s 97 -6.144989 4 C s
213 -5.499159 8 C s 242 5.037447 9 C s
159 -3.807599 6 C s 68 3.708663 3 O s
271 -3.331671 10 N s 126 3.060084 5 C s
Vector 192 Occ=0.000000D+00 E= 1.416194D+00
MO Center= -1.0D-01, 7.9D-01, -1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.995073 6 C s 242 -8.708577 9 C s
159 8.126807 6 C s 43 7.608042 2 N s
99 -7.275183 4 C py 126 -6.887385 5 C s
130 -6.868665 5 C s 72 -6.322080 3 O s
101 -6.326935 4 C s 133 -6.109360 5 C pz
Vector 193 Occ=0.000000D+00 E= 1.426583D+00
MO Center= -1.7D-01, -2.4D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.457615 1 O s 304 11.310181 11 O s
343 -10.827612 13 O s 300 -8.630370 11 O s
155 -8.130160 6 C s 45 -8.087424 2 N py
10 -6.866336 1 O s 72 -6.526411 3 O s
339 6.227758 13 O s 276 -5.668117 10 N px
Vector 194 Occ=0.000000D+00 E= 1.432586D+00
MO Center= 5.3D-02, 9.0D-01, -3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.434010 6 C dxy 173 -1.401799 6 C dyz
156 -1.225624 6 C px 158 1.131007 6 C pz
185 1.073949 7 C px 187 -0.960261 7 C pz
141 -0.943638 5 C dxy 144 0.793509 5 C dyz
260 0.770560 9 C dyz 127 0.718315 5 C px
Vector 195 Occ=0.000000D+00 E= 1.435406D+00
MO Center= -2.5D-01, 1.6D-01, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.720763 2 N s 184 10.757248 7 C s
159 8.857722 6 C s 304 8.790613 11 O s
104 7.813502 4 C pz 72 -7.407682 3 O s
14 -7.318810 1 O s 130 -7.350095 5 C s
68 7.196675 3 O s 133 -7.140634 5 C pz
Vector 196 Occ=0.000000D+00 E= 1.451010D+00
MO Center= -8.6D-01, -4.2D-03, -9.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.046477 3 O s 45 8.441108 2 N py
343 -8.199952 13 O s 126 -7.553100 5 C s
159 -7.169037 6 C s 68 -7.077414 3 O s
43 -6.838388 2 N s 275 6.477590 10 N s
184 6.290040 7 C s 101 6.227381 4 C s
Vector 197 Occ=0.000000D+00 E= 1.462049D+00
MO Center= -4.1D-01, 1.1D-01, -4.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.153365 9 C s 213 10.719582 8 C s
275 -9.672226 10 N s 14 -9.444731 1 O s
184 -8.687384 7 C s 304 7.820505 11 O s
10 7.697304 1 O s 45 7.202179 2 N py
126 -6.750587 5 C s 43 6.402039 2 N s
Vector 198 Occ=0.000000D+00 E= 1.464077D+00
MO Center= 1.3D-01, 7.1D-02, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.259024 4 C dyz 112 1.250495 4 C dxy
199 1.215282 7 C dxy 202 -1.115446 7 C dyz
242 0.988734 9 C s 231 -0.843162 8 C dyz
213 0.835510 8 C s 228 0.796939 8 C dxy
275 -0.721630 10 N s 232 -0.696816 8 C dzz
Vector 199 Occ=0.000000D+00 E= 1.481122D+00
MO Center= -2.7D-01, 5.4D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.186592 6 C s 213 6.404838 8 C s
368 -5.675526 14 O s 130 -4.343781 5 C s
159 4.323961 6 C s 216 -4.262218 8 C pz
214 -3.899781 8 C px 188 3.713126 7 C s
187 3.538272 7 C pz 133 -3.508423 5 C pz
Vector 200 Occ=0.000000D+00 E= 1.499045D+00
MO Center= 1.0D-01, -3.3D-01, 1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.240361 8 C dxy 231 -1.075899 8 C dyz
141 -0.869006 5 C dxy 144 0.762797 5 C dyz
111 -0.593047 4 C dxx 272 0.587552 10 N px
276 -0.575465 10 N px 116 0.562158 4 C dzz
257 -0.550917 9 C dxy 260 0.530481 9 C dyz
Vector 201 Occ=0.000000D+00 E= 1.502923D+00
MO Center= 5.7D-02, -1.2D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.595516 4 C py 215 -9.604881 8 C py
126 -9.499651 5 C s 214 -9.387154 8 C px
184 9.199876 7 C s 216 -9.050803 8 C pz
245 -8.924482 9 C pz 186 -8.317274 7 C py
155 7.991135 6 C s 243 -7.799244 9 C px
Vector 202 Occ=0.000000D+00 E= 1.531216D+00
MO Center= 2.7D-01, 3.4D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.964782 4 C s 213 -19.498739 8 C s
126 -12.221458 5 C s 184 11.173942 7 C s
343 -6.246221 13 O s 300 -6.090730 11 O s
304 5.209493 11 O s 72 4.914652 3 O s
128 4.841324 5 C py 278 -4.443160 10 N pz
Vector 203 Occ=0.000000D+00 E= 1.536824D+00
MO Center= 3.8D-01, 9.3D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.901042 9 C s 99 13.975995 4 C py
159 7.155940 6 C s 126 -7.082613 5 C s
244 6.996554 9 C py 130 -6.783572 5 C s
127 6.410416 5 C px 129 6.327642 5 C pz
128 5.191059 5 C py 155 -4.610177 6 C s
Vector 204 Occ=0.000000D+00 E= 1.550446D+00
MO Center= 2.0D-01, 1.7D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 26.873790 9 C s 213 -20.333026 8 C s
97 -17.463311 4 C s 216 10.223239 8 C pz
214 9.956563 8 C px 155 8.293628 6 C s
243 7.621829 9 C px 245 7.522714 9 C pz
184 -7.201269 7 C s 244 6.146249 9 C py
Vector 205 Occ=0.000000D+00 E= 1.553573D+00
MO Center= 8.1D-02, 1.0D+00, -8.4D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 14.324029 4 C py 97 -10.880504 4 C s
242 10.616610 9 C s 215 -9.907718 8 C py
244 9.703601 9 C py 186 -8.667838 7 C py
245 -8.128603 9 C pz 155 7.653731 6 C s
184 -6.996315 7 C s 243 -6.756035 9 C px
Vector 206 Occ=0.000000D+00 E= 1.577106D+00
MO Center= 5.7D-01, -4.3D-02, 6.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.526308 9 C s 213 -14.132537 8 C s
126 -11.523363 5 C s 216 10.158581 8 C pz
271 -9.870031 10 N s 214 9.142092 8 C px
300 7.660520 11 O s 99 6.517074 4 C py
273 -5.978747 10 N py 368 5.518806 14 O s
Vector 207 Occ=0.000000D+00 E= 1.600095D+00
MO Center= 9.2D-01, 4.0D-01, 9.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.925558 4 C s 126 -12.888042 5 C s
184 11.359770 7 C s 242 -9.990832 9 C s
186 -8.233218 7 C py 215 -8.193554 8 C py
99 8.078374 4 C py 128 7.337246 5 C py
368 6.424346 14 O s 322 -6.198199 12 H s
Vector 208 Occ=0.000000D+00 E= 1.618877D+00
MO Center= 1.3D-01, 5.9D-01, 7.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.350611 8 C s 97 18.497891 4 C s
184 -13.431135 7 C s 242 -12.699165 9 C s
215 8.244855 8 C py 186 7.817229 7 C py
244 -7.592787 9 C py 39 -6.456316 2 N s
99 -5.888286 4 C py 155 5.672353 6 C s
Vector 209 Occ=0.000000D+00 E= 1.620293D+00
MO Center= -5.6D-01, 1.9D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.739602 8 C s 257 1.426197 9 C dxy
97 1.334778 4 C s 260 -1.298581 9 C dyz
184 -1.118335 7 C s 242 -1.046804 9 C s
111 -1.017191 4 C dxx 156 -0.899221 6 C px
185 0.896843 7 C px 141 -0.827637 5 C dxy
Vector 210 Occ=0.000000D+00 E= 1.632277D+00
MO Center= 3.6D-02, -9.7D-01, 1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.710122 4 C dyz 112 0.683611 4 C dxy
144 -0.668843 5 C dyz 141 0.660079 5 C dxy
261 0.534478 9 C dzz 256 -0.517246 9 C dxx
358 0.506956 13 O dzz 353 -0.489409 13 O dxx
318 0.460016 11 O dyz 315 -0.456526 11 O dxy
Vector 211 Occ=0.000000D+00 E= 1.644055D+00
MO Center= -1.4D+00, 2.4D-01, -1.5D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.649596 4 C dxy 115 -0.604753 4 C dyz
28 0.554371 1 O dyz 83 -0.548834 3 O dxy
25 -0.511006 1 O dxy 86 0.450535 3 O dyz
24 -0.442268 1 O dxx 29 0.390910 1 O dzz
140 0.380124 5 C dxx 87 -0.377153 3 O dzz
Vector 212 Occ=0.000000D+00 E= 1.652368D+00
MO Center= 1.7D-01, 1.0D+00, 8.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.393178 6 C s 184 -15.516802 7 C s
126 -14.742167 5 C s 97 10.383225 4 C s
159 -8.380436 6 C s 130 7.325846 5 C s
101 6.372712 4 C s 190 -5.941978 7 C py
103 5.389410 4 C py 133 5.229520 5 C pz
Vector 213 Occ=0.000000D+00 E= 1.662191D+00
MO Center= -2.3D-02, -1.3D-01, -1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.045414 9 C s 213 -21.799740 8 C s
184 20.659169 7 C s 97 -17.737109 4 C s
155 -16.220692 6 C s 126 13.871657 5 C s
275 6.967972 10 N s 100 -4.550181 4 C pz
215 -4.530370 8 C py 39 -4.413359 2 N s
Vector 214 Occ=0.000000D+00 E= 1.686858D+00
MO Center= -1.3D-01, 3.7D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.087163 5 C s 155 -16.267363 6 C s
242 9.804451 9 C s 216 8.931409 8 C pz
214 8.506471 8 C px 213 -8.247692 8 C s
245 7.526310 9 C pz 243 7.010655 9 C px
99 -6.260946 4 C py 186 6.224241 7 C py
Vector 215 Occ=0.000000D+00 E= 1.723322D+00
MO Center= -7.7D-01, 4.0D-01, -8.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.763088 2 N s 271 -6.252437 10 N s
100 5.133928 4 C pz 98 5.041060 4 C px
128 4.374076 5 C py 390 -3.761398 15 H s
215 -3.373650 8 C py 132 3.183343 5 C py
104 2.813978 4 C pz 368 2.816496 14 O s
Vector 216 Occ=0.000000D+00 E= 1.729531D+00
MO Center= 4.3D-01, -5.1D-01, 5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.197653 4 C dxy 199 -1.202704 7 C dxy
115 -1.151062 4 C dyz 202 1.120745 7 C dyz
232 0.980868 8 C dzz 227 -0.966558 8 C dxx
144 -0.956037 5 C dyz 141 0.871577 5 C dxy
170 -0.874650 6 C dxy 174 -0.837779 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.755525D+00
MO Center= -2.3D-02, 4.7D-01, -6.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.320214 7 C s 215 -6.972079 8 C py
159 5.694100 6 C s 128 5.242146 5 C py
99 4.975684 4 C py 133 -4.988691 5 C pz
186 -4.792146 7 C py 130 -4.620370 5 C s
131 -4.614814 5 C px 271 -4.478494 10 N s
Vector 218 Occ=0.000000D+00 E= 1.768946D+00
MO Center= -1.9D-01, 1.8D-01, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.550955 8 C s 159 4.575667 6 C s
184 -4.249109 7 C s 271 4.257736 10 N s
130 -3.984648 5 C s 188 3.689057 7 C s
39 -2.874130 2 N s 101 -2.792675 4 C s
215 2.803575 8 C py 133 -2.713445 5 C pz
Vector 219 Occ=0.000000D+00 E= 1.770647D+00
MO Center= 6.6D-01, -2.2D-01, 7.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.103138 9 C s 271 6.443984 10 N s
339 -5.526055 13 O s 213 -4.383732 8 C s
300 4.015050 11 O s 215 3.992663 8 C py
39 3.771694 2 N s 274 -3.724429 10 N pz
272 -3.705412 10 N px 214 3.517275 8 C px
Vector 220 Occ=0.000000D+00 E= 1.824095D+00
MO Center= -1.2D+00, 3.4D-01, -1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.157896 4 C dzz 111 1.127590 4 C dxx
257 -1.082005 9 C dxy 260 1.061752 9 C dyz
40 0.910412 2 N px 42 -0.847385 2 N pz
228 0.743931 8 C dxy 231 -0.672119 8 C dyz
141 0.632080 5 C dxy 53 0.602791 2 N dxx
Vector 221 Occ=0.000000D+00 E= 1.841741D+00
MO Center= 5.5D-01, -3.8D-01, 6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.326792 8 C dyz 228 -1.311271 8 C dxy
199 -1.279215 7 C dxy 202 1.230976 7 C dyz
112 1.219078 4 C dxy 115 -1.197913 4 C dyz
257 0.823223 9 C dxy 144 -0.808400 5 C dyz
141 0.755376 5 C dxy 261 0.756212 9 C dzz
Vector 222 Occ=0.000000D+00 E= 1.865364D+00
MO Center= -2.0D-01, 4.7D-01, -2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.088323 4 C s 271 -4.972027 10 N s
213 4.681995 8 C s 39 -4.551239 2 N s
389 3.774715 15 H s 186 3.689472 7 C py
42 -3.662660 2 N pz 273 -3.624519 10 N py
40 -3.311606 2 N px 99 -3.030162 4 C py
Vector 223 Occ=0.000000D+00 E= 1.894845D+00
MO Center= -1.7D-01, -2.0D-01, -1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.569017 7 C s 130 5.123676 5 C s
215 -5.093322 8 C py 159 -4.587608 6 C s
242 4.095971 9 C s 271 -4.016802 10 N s
101 3.938828 4 C s 273 -3.945217 10 N py
188 -3.859719 7 C s 131 3.046492 5 C px
Vector 224 Occ=0.000000D+00 E= 1.916485D+00
MO Center= -3.6D-01, 1.5D-01, -4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.221454 2 N s 100 6.358793 4 C pz
216 6.081189 8 C pz 273 -5.719518 10 N py
98 5.670534 4 C px 271 -5.633237 10 N s
214 5.267197 8 C px 126 -5.229722 5 C s
186 5.216916 7 C py 215 -5.013475 8 C py
Vector 225 Occ=0.000000D+00 E= 1.973714D+00
MO Center= 2.5D-01, 7.4D-02, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.181353 8 C py 186 8.728657 7 C py
99 -6.200442 4 C py 214 4.938804 8 C px
97 -4.536475 4 C s 128 -4.458710 5 C py
130 4.426430 5 C s 216 4.370940 8 C pz
158 -4.098943 6 C pz 274 -4.057010 10 N pz
Vector 226 Occ=0.000000D+00 E= 1.995011D+00
MO Center= -1.1D+00, 7.0D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.683166 10 N s 99 6.552959 4 C py
41 -5.702318 2 N py 126 -5.078900 5 C s
39 4.562622 2 N s 68 -4.277819 3 O s
186 -3.642126 7 C py 213 -3.652472 8 C s
216 -3.638682 8 C pz 273 3.630390 10 N py
Vector 227 Occ=0.000000D+00 E= 2.020706D+00
MO Center= -1.1D+00, -6.7D-02, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.444442 2 N s 242 -10.677637 9 C s
271 6.291048 10 N s 43 -4.906008 2 N s
216 -4.679954 8 C pz 214 -4.584602 8 C px
41 4.307839 2 N py 99 -4.155668 4 C py
155 4.145629 6 C s 10 -3.933296 1 O s
Vector 228 Occ=0.000000D+00 E= 2.038314D+00
MO Center= 4.7D-01, -1.1D-01, 5.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.790748 9 C s 99 8.775472 4 C py
97 -6.063110 4 C s 213 -6.048625 8 C s
216 5.930802 8 C pz 214 5.356697 8 C px
244 5.380078 9 C py 41 -4.626371 2 N py
273 -4.627332 10 N py 322 -3.716292 12 H s
Vector 229 Occ=0.000000D+00 E= 2.054101D+00
MO Center= -2.1D-01, -3.6D-01, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.775249 10 N s 39 -12.443059 2 N s
242 10.788736 9 C s 213 -7.689898 8 C s
215 6.298406 8 C py 100 -5.945227 4 C pz
98 -5.607898 4 C px 245 4.806609 9 C pz
243 4.587980 9 C px 214 3.786175 8 C px
Vector 230 Occ=0.000000D+00 E= 2.060961D+00
MO Center= 1.6D+00, -7.9D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.216866 14 O dxy 386 -1.193211 14 O dyz
199 -0.908848 7 C dxy 202 0.833030 7 C dyz
369 -0.657974 14 O px 371 0.644248 14 O pz
272 0.590972 10 N px 327 0.583190 12 H px
271 -0.566449 10 N s 354 -0.565823 13 O dxy
Vector 231 Occ=0.000000D+00 E= 2.074476D+00
MO Center= -3.4D-02, -3.9D-01, 3.5D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.513227 9 C s 271 -11.637352 10 N s
39 11.373617 2 N s 97 -8.140482 4 C s
99 6.198302 4 C py 244 5.821942 9 C py
216 5.681211 8 C pz 214 4.909498 8 C px
215 -4.723951 8 C py 159 3.970846 6 C s
Vector 232 Occ=0.000000D+00 E= 2.085195D+00
MO Center= 1.6D+00, 1.1D-03, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.942713 7 C dxx 203 -0.916621 7 C dzz
387 -0.864677 14 O dzz 382 0.819652 14 O dxx
276 -0.698494 10 N px 218 0.656278 8 C px
228 0.640183 8 C dxy 231 -0.632129 8 C dyz
278 0.631989 10 N pz 220 -0.596786 8 C pz
Vector 233 Occ=0.000000D+00 E= 2.121307D+00
MO Center= -6.1D-01, 2.9D-01, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.752208 10 N s 215 6.471175 8 C py
213 4.537555 8 C s 184 -4.249167 7 C s
242 -4.164103 9 C s 99 -3.325396 4 C py
273 2.716836 10 N py 187 2.679217 7 C pz
126 2.637207 5 C s 185 2.602350 7 C px
Vector 234 Occ=0.000000D+00 E= 2.163912D+00
MO Center= 1.7D-01, 5.3D-02, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.093554 10 N s 184 -4.380996 7 C s
209 -4.305197 8 C s 201 4.213232 7 C dyy
238 4.071952 9 C s 114 -3.921632 4 C dyy
130 3.814878 5 C s 144 3.322575 5 C dyz
141 3.125302 5 C dxy 258 2.970379 9 C dxz
Vector 235 Occ=0.000000D+00 E= 2.186305D+00
MO Center= -2.4D-01, 6.3D-01, -3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.131604 9 C s 39 -4.945830 2 N s
99 4.262179 4 C py 271 3.609551 10 N s
155 -3.422475 6 C s 130 -3.310059 5 C s
201 2.935961 7 C dyy 129 2.733763 5 C pz
159 2.717415 6 C s 100 -2.672680 4 C pz
Vector 236 Occ=0.000000D+00 E= 2.211519D+00
MO Center= -1.7D+00, 4.0D-01, -1.9D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.041323 1 O dxy 83 -1.039168 3 O dxy
86 0.990751 3 O dyz 28 -0.963520 1 O dyz
53 -0.912034 2 N dxx 58 0.916395 2 N dzz
102 0.671612 4 C px 44 -0.647116 2 N px
40 0.629351 2 N px 104 -0.627577 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.236439D+00
MO Center= 8.6D-01, -1.1D+00, 1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.208209 8 C dxy 286 1.206387 10 N dxy
231 -1.060275 8 C dyz 289 -1.057815 10 N dyz
198 0.876037 7 C dxx 203 -0.823844 7 C dzz
314 -0.617190 11 O dxx 290 0.579467 10 N dzz
260 0.569676 9 C dyz 257 -0.565201 9 C dxy
Vector 238 Occ=0.000000D+00 E= 2.248014D+00
MO Center= 1.2D+00, -5.1D-01, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.732826 10 N s 215 4.887716 8 C py
372 -4.436627 14 O s 322 3.026904 12 H s
213 -2.995019 8 C s 321 -2.902779 12 H s
185 2.352032 7 C px 187 2.351739 7 C pz
275 2.290932 10 N s 242 2.260747 9 C s
Vector 239 Occ=0.000000D+00 E= 2.295583D+00
MO Center= -3.2D-01, 3.6D-01, -3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.752045 16 H s 113 7.117884 4 C dxz
259 -6.742688 9 C dyy 257 -5.773443 9 C dxy
43 5.444556 2 N s 260 -5.017908 9 C dyz
184 -4.956068 7 C s 116 4.888590 4 C dzz
242 4.529081 9 C s 97 -4.409865 4 C s
Vector 240 Occ=0.000000D+00 E= 2.351597D+00
MO Center= -2.9D-01, -8.3D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.242369 2 N dxy 57 -1.182056 2 N dyz
354 0.859917 13 O dxy 357 -0.849006 13 O dyz
285 0.828482 10 N dxx 289 -0.809466 10 N dyz
290 -0.771937 10 N dzz 286 0.706540 10 N dxy
86 -0.644226 3 O dyz 83 0.615301 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.373151D+00
MO Center= 1.5D-02, 3.1D-01, -1.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -5.329670 10 N s 39 5.231151 2 N s
231 -3.832714 8 C dyz 399 3.281936 16 H s
228 -3.174052 8 C dxy 200 -3.120374 7 C dxz
230 2.878008 8 C dyy 273 -2.805259 10 N py
126 -2.616504 5 C s 257 -2.564468 9 C dxy
Vector 242 Occ=0.000000D+00 E= 2.397199D+00
MO Center= -5.5D-01, -3.0D-01, -5.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.471740 2 N dxy 57 -1.379603 2 N dyz
112 -1.039232 4 C dxy 115 0.980402 4 C dyz
199 0.809476 7 C dxy 202 -0.795883 7 C dyz
285 -0.795167 10 N dxx 290 0.763688 10 N dzz
25 0.718021 1 O dxy 354 -0.705983 13 O dxy
Vector 243 Occ=0.000000D+00 E= 2.441645D+00
MO Center= 1.2D+00, -7.0D-01, 1.4D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.683863 10 N s 368 -4.887329 14 O s
184 4.421693 7 C s 39 4.129052 2 N s
275 3.762687 10 N s 288 -3.561882 10 N dyy
242 -3.518714 9 C s 304 -3.499679 11 O s
155 3.411446 6 C s 230 3.420188 8 C dyy
Vector 244 Occ=0.000000D+00 E= 2.483218D+00
MO Center= -1.7D-02, 2.5D-01, -4.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.377296 14 O s 39 -5.285143 2 N s
43 -3.496628 2 N s 122 3.220217 5 C s
186 3.076773 7 C py 200 -3.020324 7 C dxz
114 -3.002347 4 C dyy 230 2.957430 8 C dyy
216 2.909622 8 C pz 214 2.807313 8 C px
Vector 245 Occ=0.000000D+00 E= 2.552273D+00
MO Center= 1.2D+00, -1.1D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.068316 11 O s 213 3.388580 8 C s
231 3.211503 8 C dyz 372 -3.138517 14 O s
228 3.046490 8 C dxy 39 2.868294 2 N s
321 -2.702388 12 H s 130 -2.656536 5 C s
260 2.572476 9 C dyz 215 2.517618 8 C py
Vector 246 Occ=0.000000D+00 E= 2.607086D+00
MO Center= 9.2D-01, -2.4D-01, 1.0D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 10.076690 14 O s 271 4.326965 10 N s
39 4.098019 2 N s 321 -4.058782 12 H s
97 3.556635 4 C s 244 -3.428525 9 C py
201 -3.236544 7 C dyy 180 -3.000167 7 C s
300 -2.936491 11 O s 187 -2.477425 7 C pz
Vector 247 Occ=0.000000D+00 E= 2.618603D+00
MO Center= 3.4D-01, -3.6D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.451198 14 O s 300 5.220923 11 O s
275 4.728528 10 N s 10 4.378599 1 O s
39 -3.560024 2 N s 155 -3.114473 6 C s
271 -3.085035 10 N s 201 -2.858098 7 C dyy
339 2.827216 13 O s 180 -2.643486 7 C s
Vector 248 Occ=0.000000D+00 E= 2.641525D+00
MO Center= -1.0D+00, 6.5D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.971594 2 N s 68 -6.081068 3 O s
10 -5.715312 1 O s 43 -5.270478 2 N s
300 4.543255 11 O s 271 -3.550109 10 N s
70 -3.028403 3 O py 275 2.938764 10 N s
12 2.879647 1 O py 242 2.453554 9 C s
Vector 249 Occ=0.000000D+00 E= 2.664221D+00
MO Center= 3.3D-01, -1.6D+00, 5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.188765 13 O s 242 -4.668350 9 C s
273 4.672340 10 N py 216 -4.373226 8 C pz
214 -4.143286 8 C px 341 3.658102 13 O py
272 3.361867 10 N px 300 -3.183172 11 O s
322 3.163215 12 H s 274 3.135236 10 N pz
Vector 250 Occ=0.000000D+00 E= 2.670708D+00
MO Center= -9.6D-01, 9.1D-02, -1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.666694 2 N py 68 7.493945 3 O s
10 -6.578399 1 O s 99 -6.603029 4 C py
242 -4.371591 9 C s 215 3.961133 8 C py
275 3.409925 10 N s 130 -3.384102 5 C s
300 3.235201 11 O s 372 -2.981891 14 O s
Vector 251 Occ=0.000000D+00 E= 2.725261D+00
MO Center= -4.8D-02, -6.4D-01, 1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.402214 9 C s 339 -7.076525 13 O s
300 6.452509 11 O s 184 -5.913231 7 C s
214 5.606926 8 C px 216 5.517723 8 C pz
272 -5.300638 10 N px 274 -5.291865 10 N pz
215 4.687678 8 C py 41 -4.218196 2 N py
Vector 252 Occ=0.000000D+00 E= 2.740966D+00
MO Center= 1.4D-01, 5.9D-01, 9.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.483263 9 C px 210 0.476666 8 C px
181 0.453167 7 C px 94 0.440121 4 C px
183 -0.428451 7 C pz 212 -0.420073 8 C pz
235 -0.408012 9 C px 96 -0.402185 4 C pz
206 -0.402375 8 C px 241 -0.404048 9 C pz
Vector 253 Occ=0.000000D+00 E= 2.760950D+00
MO Center= -1.9D-01, 4.5D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.452582 10 N s 41 -4.028568 2 N py
115 -3.984108 4 C dyz 112 -3.799309 4 C dxy
68 -3.626749 3 O s 399 3.514876 16 H s
10 2.913820 1 O s 130 -2.817681 5 C s
343 -2.695306 13 O s 188 2.649190 7 C s
Vector 254 Occ=0.000000D+00 E= 2.841512D+00
MO Center= -1.7D+00, 3.9D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.473568 2 N s 39 4.993352 2 N s
213 4.506338 8 C s 126 -4.064832 5 C s
114 -3.689452 4 C dyy 14 -3.569672 1 O s
72 -3.421608 3 O s 155 3.326828 6 C s
245 -3.122236 9 C pz 271 -3.082586 10 N s
Vector 255 Occ=0.000000D+00 E= 2.877730D+00
MO Center= 1.2D+00, -1.2D+00, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.698793 14 O s 271 -7.686491 10 N s
242 5.217026 9 C s 275 -5.015516 10 N s
155 -4.900740 6 C s 321 -3.852821 12 H s
184 3.778832 7 C s 304 3.667998 11 O s
186 3.631467 7 C py 97 -3.417706 4 C s
Vector 256 Occ=0.000000D+00 E= 2.881127D+00
MO Center= 4.2D-01, -1.7D-01, 4.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.349233 9 C s 322 2.872898 12 H s
399 -2.609709 16 H s 126 -2.538306 5 C s
259 2.446000 9 C dyy 159 2.375601 6 C s
229 -2.335920 8 C dxz 257 2.332457 9 C dxy
115 2.315574 4 C dyz 228 2.196769 8 C dxy
Vector 257 Occ=0.000000D+00 E= 2.953051D+00
MO Center= -1.6D-01, 1.7D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.875246 4 C px 210 -0.872564 8 C px
96 -0.824698 4 C pz 212 0.821404 8 C pz
90 -0.620483 4 C px 206 0.615273 8 C px
92 0.583941 4 C pz 208 -0.578371 8 C pz
123 0.407654 5 C px 125 -0.379765 5 C pz
Vector 258 Occ=0.000000D+00 E= 2.953823D+00
MO Center= -1.6D-01, 1.4D+00, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.970370 5 C px 125 -0.913444 5 C pz
119 -0.716928 5 C px 121 0.674694 5 C pz
112 -0.565997 4 C dxy 115 0.520283 4 C dyz
94 -0.462538 4 C px 181 -0.445723 7 C px
96 0.433961 4 C pz 183 0.420462 7 C pz
Vector 259 Occ=0.000000D+00 E= 2.982768D+00
MO Center= 5.6D-01, 3.1D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.966271 7 C px 183 -0.913221 7 C pz
239 -0.694770 9 C px 177 -0.680776 7 C px
241 0.651040 9 C pz 179 0.641594 7 C pz
235 0.486960 9 C px 237 -0.458275 9 C pz
227 -0.426827 8 C dxx 232 0.414458 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.993462D+00
MO Center= 2.3D-01, 6.7D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.804401 6 C px 154 -0.755743 6 C pz
239 0.661998 9 C px 210 -0.632866 8 C px
241 -0.623383 9 C pz 148 -0.596199 6 C px
212 0.592901 8 C pz 150 0.560833 6 C pz
94 -0.466267 4 C px 235 -0.462714 9 C px
Vector 261 Occ=0.000000D+00 E= 3.031359D+00
MO Center= 1.6D+00, -3.8D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.430136 10 N s 322 -3.405802 12 H s
184 2.909804 7 C s 300 -2.737172 11 O s
368 2.502882 14 O s 159 -2.274234 6 C s
219 2.275862 8 C py 321 1.996487 12 H s
339 1.798032 13 O s 220 -1.663557 8 C pz
Vector 262 Occ=0.000000D+00 E= 3.133341D+00
MO Center= -3.7D-01, 9.5D-01, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.421422 8 C s 126 5.314390 5 C s
389 4.927178 15 H s 215 4.269285 8 C py
242 -4.254592 9 C s 244 -4.155861 9 C py
399 -4.134527 16 H s 128 -3.933668 5 C py
343 3.793369 13 O s 122 -3.329407 5 C s
Vector 263 Occ=0.000000D+00 E= 3.166903D+00
MO Center= 2.3D-01, 6.1D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.748398 2 N py 72 3.761474 3 O s
213 2.819754 8 C s 242 -2.761608 9 C s
14 -2.283145 1 O s 343 -1.930439 13 O s
249 -1.908798 9 C pz 278 -1.719273 10 N pz
276 -1.705635 10 N px 43 -1.676515 2 N s
Vector 264 Occ=0.000000D+00 E= 3.200741D+00
MO Center= 8.2D-02, 6.7D-01, 2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.597154 9 C dxy 260 -0.584936 9 C dyz
181 0.552131 7 C px 152 -0.544256 6 C px
218 -0.532392 8 C px 102 -0.520053 4 C px
183 -0.521636 7 C pz 154 0.515082 6 C pz
123 0.504380 5 C px 220 0.502144 8 C pz
Vector 265 Occ=0.000000D+00 E= 3.216662D+00
MO Center= 1.2D-01, 6.0D-01, 6.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.547203 4 C dxy 109 -0.517493 4 C dyz
193 0.507885 7 C dxy 196 -0.471574 7 C dyz
112 -0.462739 4 C dxy 115 0.426436 4 C dyz
255 -0.409972 9 C dzz 250 0.384934 9 C dxx
221 -0.375944 8 C dxx 226 0.364673 8 C dzz
Vector 266 Occ=0.000000D+00 E= 3.264312D+00
MO Center= 2.6D-01, 8.9D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.552370 6 C px 154 -0.512614 6 C pz
98 -0.399940 4 C px 164 0.397956 6 C dxy
167 -0.393550 6 C dyz 254 0.394511 9 C dyz
148 -0.388236 6 C px 135 0.380227 5 C dxy
150 0.360068 6 C pz 170 -0.358616 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.266423D+00
MO Center= -3.7D-01, 3.1D-01, -4.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.478932 9 C s 213 -6.583610 8 C s
126 6.220133 5 C s 97 -5.842048 4 C s
43 5.430075 2 N s 184 5.300194 7 C s
72 -3.764287 3 O s 343 -3.433856 13 O s
244 3.387591 9 C py 215 -3.063848 8 C py
Vector 268 Occ=0.000000D+00 E= 3.317898D+00
MO Center= 6.7D-01, -1.2D+00, 8.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.948512 10 N s 304 -8.082423 11 O s
300 7.088496 11 O s 213 5.587701 8 C s
72 4.823112 3 O s 159 -4.694583 6 C s
339 4.476417 13 O s 68 -3.862891 3 O s
368 -3.740752 14 O s 242 -3.448338 9 C s
Vector 269 Occ=0.000000D+00 E= 3.360704D+00
MO Center= -1.7D-01, -2.0D-02, -1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.477176 2 N s 242 -10.047661 9 C s
14 -7.067454 1 O s 343 6.434732 13 O s
213 6.301978 8 C s 368 -5.825523 14 O s
97 5.534390 4 C s 10 4.667593 1 O s
68 4.647501 3 O s 159 4.647539 6 C s
Vector 270 Occ=0.000000D+00 E= 3.382779D+00
MO Center= -1.4D+00, 7.9D-01, -1.6D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.553211 1 O s 10 -10.037113 1 O s
72 -10.067447 3 O s 45 -8.785335 2 N py
68 7.981112 3 O s 242 -4.026761 9 C s
213 3.942778 8 C s 368 -3.776282 14 O s
99 -2.894581 4 C py 126 2.799039 5 C s
Vector 271 Occ=0.000000D+00 E= 3.393559D+00
MO Center= 1.1D+00, -1.1D+00, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.216084 11 O s 300 -12.096229 11 O s
343 -9.961650 13 O s 339 7.196303 13 O s
278 -7.048459 10 N pz 276 -6.969410 10 N px
72 5.569930 3 O s 14 -5.506197 1 O s
368 -5.353431 14 O s 45 5.199604 2 N py
Vector 272 Occ=0.000000D+00 E= 3.411921D+00
MO Center= -5.2D-01, -3.7D-01, -5.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.833343 3 O s 43 7.642450 2 N s
343 -7.611713 13 O s 68 6.217741 3 O s
339 5.831825 13 O s 275 4.781260 10 N s
97 4.456411 4 C s 368 3.948558 14 O s
188 3.323830 7 C s 45 -2.858243 2 N py
Vector 273 Occ=0.000000D+00 E= 3.423272D+00
MO Center= -2.4D-01, 2.3D-01, -2.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.153438 9 C s 343 6.763841 13 O s
159 6.606888 6 C s 130 -6.091917 5 C s
339 -6.021515 13 O s 275 -5.619352 10 N s
101 -4.338800 4 C s 133 -3.505827 5 C pz
131 -3.487275 5 C px 190 3.473538 7 C py
Vector 274 Occ=0.000000D+00 E= 3.437647D+00
MO Center= -4.7D-02, 5.6D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.865615 9 C s 130 3.752767 5 C s
39 -3.670708 2 N s 159 -3.424695 6 C s
133 3.395659 5 C pz 97 -3.286794 4 C s
131 3.245197 5 C px 188 -3.197644 7 C s
343 2.944197 13 O s 101 2.788433 4 C s
Vector 275 Occ=0.000000D+00 E= 3.441783D+00
MO Center= -1.6D-01, 6.8D-01, -2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.738650 9 C dxy 112 0.731226 4 C dxy
254 -0.732084 9 C dyz 135 0.605038 5 C dxy
115 -0.600771 4 C dyz 260 0.540847 9 C dyz
257 -0.537239 9 C dxy 138 -0.512467 5 C dyz
106 -0.498441 4 C dxy 140 0.455177 5 C dxx
Vector 276 Occ=0.000000D+00 E= 3.461186D+00
MO Center= -9.7D-02, 7.0D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.279846 4 C s 43 -4.486000 2 N s
126 -4.338086 5 C s 242 -3.979971 9 C s
159 -3.938764 6 C s 130 3.691670 5 C s
72 3.187263 3 O s 93 -3.188603 4 C s
101 3.063509 4 C s 389 -3.036346 15 H s
Vector 277 Occ=0.000000D+00 E= 3.475212D+00
MO Center= 3.1D-01, 8.7D-01, 2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.778472 7 C dxy 196 -0.731954 7 C dyz
199 -0.659501 7 C dxy 202 0.613858 7 C dyz
167 0.523409 6 C dyz 164 -0.515603 6 C dxy
214 -0.479933 8 C px 243 0.480377 9 C px
216 0.450937 8 C pz 245 -0.441481 9 C pz
Vector 278 Occ=0.000000D+00 E= 3.498007D+00
MO Center= 3.8D-01, 6.0D-01, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.939884 2 N s 97 -0.741917 4 C s
187 -0.587331 7 C pz 133 -0.563977 5 C pz
104 0.546888 4 C pz 197 0.545357 7 C dzz
368 0.525733 14 O s 130 -0.521069 5 C s
203 -0.522506 7 C dzz 159 0.518922 6 C s
Vector 279 Occ=0.000000D+00 E= 3.500284D+00
MO Center= 6.6D-03, 9.0D-01, -8.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.840229 2 N s 97 -6.096067 4 C s
368 4.398641 14 O s 130 -4.122185 5 C s
159 4.001489 6 C s 14 -3.888216 1 O s
10 3.648170 1 O s 242 3.560672 9 C s
133 -3.459587 5 C pz 131 -3.368983 5 C px
Vector 280 Occ=0.000000D+00 E= 3.531650D+00
MO Center= 3.0D-01, 3.1D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.154863 9 C s 155 -7.594679 6 C s
275 -5.835707 10 N s 368 4.239480 14 O s
339 -3.931375 13 O s 99 3.130041 4 C py
151 2.820403 6 C s 216 2.811132 8 C pz
229 2.814434 8 C dxz 304 2.805889 11 O s
Vector 281 Occ=0.000000D+00 E= 3.532368D+00
MO Center= 1.7D-01, 7.5D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.672492 5 C dxy 138 -0.649602 5 C dyz
141 -0.491646 5 C dxy 144 0.467224 5 C dyz
192 -0.468961 7 C dxx 98 -0.461240 4 C px
214 0.446909 8 C px 222 0.443048 8 C dxy
197 0.437399 7 C dzz 199 0.437676 7 C dxy
Vector 282 Occ=0.000000D+00 E= 3.594854D+00
MO Center= -1.0D-01, 1.9D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.246635 9 C s 97 -7.842423 4 C s
213 -4.991856 8 C s 244 4.166120 9 C py
238 -3.429812 9 C s 100 -3.391568 4 C pz
155 -3.355150 6 C s 98 -3.023993 4 C px
126 2.842116 5 C s 72 2.437718 3 O s
Vector 283 Occ=0.000000D+00 E= 3.617944D+00
MO Center= 1.8D-01, 9.2D-01, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.908203 8 C s 126 4.803615 5 C s
275 4.047777 10 N s 130 -3.878407 5 C s
271 3.251325 10 N s 43 -3.059084 2 N s
188 3.063403 7 C s 304 -3.013912 11 O s
372 -2.868465 14 O s 162 -2.769154 6 C pz
Vector 284 Occ=0.000000D+00 E= 3.631822D+00
MO Center= 4.9D-01, 8.3D-01, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.419129 6 C s 368 4.088859 14 O s
215 -3.714251 8 C py 213 -3.342746 8 C s
186 -3.307411 7 C py 126 -2.895697 5 C s
129 -2.739783 5 C pz 130 -2.739241 5 C s
14 -2.551515 1 O s 127 -2.445152 5 C px
Vector 285 Occ=0.000000D+00 E= 3.660283D+00
MO Center= 5.4D-02, 3.0D-01, 3.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.743737 4 C dxy 112 -0.737154 4 C dxy
115 0.733423 4 C dyz 109 -0.707694 4 C dyz
227 -0.651446 8 C dxx 232 0.634578 8 C dzz
221 0.593233 8 C dxx 226 -0.567301 8 C dzz
245 0.539848 9 C pz 199 -0.498051 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.668283D+00
MO Center= -2.7D-01, 6.4D-01, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.578474 5 C s 99 -7.141142 4 C py
213 -5.723388 8 C s 245 4.662665 9 C pz
243 4.445001 9 C px 41 3.817132 2 N py
39 -3.694638 2 N s 216 3.263133 8 C pz
214 3.087113 8 C px 98 -2.951917 4 C px
Vector 287 Occ=0.000000D+00 E= 3.683924D+00
MO Center= 1.1D-01, 4.9D-01, 6.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.030602 4 C py 126 -4.848161 5 C s
184 4.695119 7 C s 186 -4.089935 7 C py
215 -3.715467 8 C py 214 -3.284201 8 C px
216 -3.138402 8 C pz 155 2.734481 6 C s
128 2.687462 5 C py 10 2.411489 1 O s
Vector 288 Occ=0.000000D+00 E= 3.704751D+00
MO Center= 7.4D-01, 4.2D-01, 7.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.510454 7 C s 275 -6.304637 10 N s
213 4.557326 8 C s 97 -4.205733 4 C s
159 3.984853 6 C s 214 -3.850465 8 C px
216 -3.749036 8 C pz 304 3.630885 11 O s
300 -3.609396 11 O s 215 -3.470247 8 C py
Vector 289 Occ=0.000000D+00 E= 3.706215D+00
MO Center= 2.8D-01, 9.0D-01, 2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.837336 6 C dxy 167 -0.730264 6 C dyz
170 -0.679151 6 C dxy 199 -0.621960 7 C dxy
193 0.615263 7 C dxy 115 0.598000 4 C dyz
112 -0.594157 4 C dxy 109 -0.550625 4 C dyz
173 0.552857 6 C dyz 106 0.545909 4 C dxy
Vector 290 Occ=0.000000D+00 E= 3.718118D+00
MO Center= 3.8D-01, 3.0D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.406149 8 C dxy 231 -1.217333 8 C dyz
222 -1.028907 8 C dxy 225 0.919708 8 C dyz
198 0.675491 7 C dxx 203 -0.629293 7 C dzz
141 -0.455763 5 C dxy 192 -0.448786 7 C dxx
276 -0.442336 10 N px 278 0.437749 10 N pz
Vector 291 Occ=0.000000D+00 E= 3.731071D+00
MO Center= -5.8D-02, 8.4D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.834711 9 C dxy 260 -0.714656 9 C dyz
251 -0.601752 9 C dxy 116 0.594695 4 C dzz
111 -0.568777 4 C dxx 254 0.526863 9 C dyz
163 0.495628 6 C dxx 110 -0.490323 4 C dzz
168 -0.470522 6 C dzz 98 -0.466327 4 C px
Vector 292 Occ=0.000000D+00 E= 3.759276D+00
MO Center= 5.1D-01, 6.5D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.017970 4 C s 155 13.443733 6 C s
126 -12.793606 5 C s 242 -12.759240 9 C s
184 -12.436972 7 C s 213 11.673759 8 C s
244 -8.270281 9 C py 215 7.417882 8 C py
100 5.091091 4 C pz 98 4.634055 4 C px
Vector 293 Occ=0.000000D+00 E= 3.761002D+00
MO Center= -5.0D-02, 6.2D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.782188 6 C dyz 116 -0.747674 4 C dzz
170 -0.736301 6 C dxy 111 0.720669 4 C dxx
141 0.722150 5 C dxy 257 -0.712613 9 C dxy
231 -0.658578 8 C dyz 127 -0.641411 5 C px
158 -0.623100 6 C pz 228 0.606501 8 C dxy
Vector 294 Occ=0.000000D+00 E= 3.811366D+00
MO Center= 5.4D-02, 6.2D-01, -1.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.291504 4 C s 126 -7.320380 5 C s
155 5.192117 6 C s 128 4.370396 5 C py
242 -3.058447 9 C s 98 2.886369 4 C px
100 2.869329 4 C pz 186 -2.833361 7 C py
157 -2.522363 6 C py 99 2.174964 4 C py
Vector 295 Occ=0.000000D+00 E= 3.861365D+00
MO Center= 6.4D-01, 1.3D+00, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.590021 6 C s 184 -14.751119 7 C s
213 10.691057 8 C s 126 -8.958314 5 C s
215 6.756693 8 C py 242 -5.897232 9 C s
97 5.852470 4 C s 187 5.374780 7 C pz
185 5.182097 7 C px 157 -4.486413 6 C py
Vector 296 Occ=0.000000D+00 E= 3.868501D+00
MO Center= 8.8D-02, 4.9D-01, 4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.443487 9 C s 184 -3.948938 7 C s
126 -3.758498 5 C s 399 -3.397471 16 H s
112 -2.679861 4 C dxy 258 2.637979 9 C dxz
115 -2.623823 4 C dyz 99 2.408521 4 C py
41 -2.342746 2 N py 10 2.312574 1 O s
Vector 297 Occ=0.000000D+00 E= 3.872443D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.140130 4 C dxy 115 -0.864421 4 C dyz
199 -0.836332 7 C dxy 202 0.738026 7 C dyz
174 -0.709964 6 C dzz 140 0.686619 5 C dxx
256 -0.610719 9 C dxx 106 -0.596470 4 C dxy
145 -0.590863 5 C dzz 227 -0.589353 8 C dxx
Vector 298 Occ=0.000000D+00 E= 3.902571D+00
MO Center= 2.0D-01, -9.0D-01, 3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.959555 10 N px 270 -0.901683 10 N pz
264 -0.719218 10 N px 218 -0.689196 8 C px
266 0.675757 10 N pz 220 0.645837 8 C pz
276 0.620327 10 N px 36 -0.612253 2 N px
278 -0.579251 10 N pz 38 0.574821 2 N pz
Vector 299 Occ=0.000000D+00 E= 3.913672D+00
MO Center= 7.7D-02, 6.6D-01, 1.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.324647 9 C s 213 -5.446827 8 C s
155 -4.938316 6 C s 97 -4.297553 4 C s
184 3.539888 7 C s 99 3.176500 4 C py
144 -2.578800 5 C dyz 141 -2.397954 5 C dxy
186 2.354747 7 C py 202 -2.322082 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.928683D+00
MO Center= -8.8D-01, 2.7D-01, -9.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.991806 2 N px 38 -0.930081 2 N pz
32 -0.729836 2 N px 260 0.708877 9 C dyz
34 0.685423 2 N pz 257 -0.683920 9 C dxy
102 -0.659064 4 C px 104 0.626206 4 C pz
100 -0.603499 4 C pz 98 0.593790 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965060D+00
MO Center= 4.0D-01, 5.1D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.050507 8 C s 97 -2.514505 4 C s
201 -2.342649 7 C dyy 184 -2.257490 7 C s
43 2.003524 2 N s 122 1.920871 5 C s
142 1.825795 5 C dxz 180 -1.737079 7 C s
258 1.719170 9 C dxz 215 1.673964 8 C py
Vector 302 Occ=0.000000D+00 E= 3.978524D+00
MO Center= 1.8D+00, -2.0D-02, 1.9D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.956494 7 C dxy 202 -0.928670 7 C dyz
324 -0.815493 12 H px 218 -0.785508 8 C px
326 0.767974 12 H pz 220 0.748062 8 C pz
189 0.601432 7 C px 191 -0.564996 7 C pz
327 0.535245 12 H px 231 -0.523550 8 C dyz
Vector 303 Occ=0.000000D+00 E= 4.058531D+00
MO Center= 7.4D-02, 8.2D-01, 7.4D-06, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.583751 7 C s 213 -3.725132 8 C s
115 -3.220888 4 C dyz 242 3.063934 9 C s
155 -2.917881 6 C s 142 -2.773042 5 C dxz
112 -2.724003 4 C dxy 202 -2.492858 7 C dyz
97 -2.381902 4 C s 114 2.239226 4 C dyy
Vector 304 Occ=0.000000D+00 E= 4.110050D+00
MO Center= -7.1D-01, -1.3D+00, -6.3D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.838052 16 H px 404 -0.786748 16 H pz
405 -0.764393 16 H px 407 0.718002 16 H pz
257 -0.673095 9 C dxy 260 0.669659 9 C dyz
254 -0.587839 9 C dyz 251 0.583502 9 C dxy
218 -0.356332 8 C px 220 0.326419 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.127280D+00
MO Center= -5.5D-01, 2.6D+00, -8.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.858740 15 H px 394 -0.780492 15 H pz
395 -0.743176 15 H px 397 0.676264 15 H pz
213 -0.579770 8 C s 144 -0.551326 5 C dyz
126 0.546322 5 C s 97 -0.543356 4 C s
135 -0.543768 5 C dxy 127 0.516301 5 C px
Vector 306 Occ=0.000000D+00 E= 4.129111D+00
MO Center= -8.8D-02, 4.4D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.486446 8 C s 97 8.349473 4 C s
126 -7.967934 5 C s 155 7.006409 6 C s
184 -6.497636 7 C s 242 -6.296110 9 C s
257 -3.987804 9 C dxy 201 3.908621 7 C dyy
209 -3.784699 8 C s 114 -3.712147 4 C dyy
Vector 307 Occ=0.000000D+00 E= 4.200677D+00
MO Center= 3.6D-01, 4.1D-01, 3.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.939408 9 C s 213 -5.821919 8 C s
216 3.393487 8 C pz 260 -3.306061 9 C dyz
257 -3.242419 9 C dxy 214 3.194639 8 C px
399 3.118519 16 H s 126 -3.081083 5 C s
339 -2.857900 13 O s 122 2.445388 5 C s
Vector 308 Occ=0.000000D+00 E= 4.216730D+00
MO Center= 1.1D-02, 7.8D-02, 4.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.727116 8 C s 184 5.548781 7 C s
231 2.986195 8 C dyz 126 -2.805631 5 C s
186 -2.543006 7 C py 228 2.486842 8 C dxy
113 2.384841 4 C dxz 214 -2.248824 8 C px
216 -2.204767 8 C pz 273 2.068096 10 N py
Vector 309 Occ=0.000000D+00 E= 4.227037D+00
MO Center= 7.8D-02, 1.1D+00, -1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.109836 9 C s 389 -5.140386 15 H s
97 -4.543935 4 C s 99 4.034176 4 C py
144 -3.948446 5 C dyz 143 3.622370 5 C dyy
141 -3.182087 5 C dxy 122 2.880707 5 C s
126 -2.796711 5 C s 113 -2.491769 4 C dxz
Vector 310 Occ=0.000000D+00 E= 4.302151D+00
MO Center= 4.7D-01, 4.4D-01, 4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.048173 9 C s 399 5.237236 16 H s
238 -5.003109 9 C s 155 -4.726936 6 C s
259 -4.652124 9 C dyy 151 3.318761 6 C s
122 -3.296431 5 C s 97 -2.863140 4 C s
201 -2.845885 7 C dyy 113 2.809581 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.341493D+00
MO Center= 8.6D-02, 9.2D-02, 8.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.594263 8 C s 155 -4.832579 6 C s
99 2.728659 4 C py 271 -2.676962 10 N s
245 -2.255798 9 C pz 126 2.041978 5 C s
243 -1.957971 9 C px 244 1.783929 9 C py
275 -1.742219 10 N s 127 1.678903 5 C px
Vector 312 Occ=0.000000D+00 E= 4.357396D+00
MO Center= -4.5D-01, 1.0D+00, -5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.955908 4 C s 242 -5.569187 9 C s
184 3.643387 7 C s 155 -3.139692 6 C s
126 -2.780145 5 C s 201 -2.102164 7 C dyy
93 -1.721322 4 C s 128 1.653860 5 C py
151 1.656495 6 C s 127 1.627958 5 C px
Vector 313 Occ=0.000000D+00 E= 4.385313D+00
MO Center= 9.8D-01, -5.7D-02, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.701557 16 H s 238 3.526849 9 C s
259 3.403885 9 C dyy 322 3.093358 12 H s
180 2.890187 7 C s 275 2.863976 10 N s
304 -2.465939 11 O s 372 -2.448482 14 O s
184 -2.323030 7 C s 201 2.280090 7 C dyy
Vector 314 Occ=0.000000D+00 E= 4.405173D+00
MO Center= 4.1D-01, 4.5D-02, 4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.528165 9 C s 155 3.151264 6 C s
213 -3.154149 8 C s 97 -3.002061 4 C s
99 2.949561 4 C py 186 -2.936246 7 C py
126 -2.306684 5 C s 231 -2.159128 8 C dyz
322 -1.870239 12 H s 228 -1.766922 8 C dxy
Vector 315 Occ=0.000000D+00 E= 4.456851D+00
MO Center= 7.0D-01, 4.9D-01, 6.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.655294 5 C s 97 4.469266 4 C s
155 3.563300 6 C s 114 -2.814081 4 C dyy
184 -2.433126 7 C s 151 -1.993639 6 C s
244 -1.836171 9 C py 113 1.809670 4 C dxz
202 -1.644833 7 C dyz 199 -1.489722 7 C dxy
Vector 316 Occ=0.000000D+00 E= 4.512766D+00
MO Center= 7.6D-01, 3.3D-01, 7.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.529074 4 C s 213 -3.170067 8 C s
368 2.817130 14 O s 114 -2.692871 4 C dyy
159 -2.521986 6 C s 130 2.400983 5 C s
187 -2.167418 7 C pz 185 -2.138868 7 C px
113 2.054991 4 C dxz 128 1.900918 5 C py
Vector 317 Occ=0.000000D+00 E= 4.551287D+00
MO Center= -4.7D-02, -4.1D-02, -4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.529679 5 C s 159 -3.365264 6 C s
155 3.024898 6 C s 101 2.512582 4 C s
133 2.407347 5 C pz 190 -2.366085 7 C py
188 -2.354131 7 C s 131 2.290566 5 C px
103 2.167068 4 C py 304 2.068620 11 O s
Vector 318 Occ=0.000000D+00 E= 4.602050D+00
MO Center= -7.3D-01, 3.8D-01, -8.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.062913 4 C py 215 -4.983133 8 C py
244 4.643167 9 C py 186 -4.421153 7 C py
242 4.194855 9 C s 97 -3.558129 4 C s
245 -3.364520 9 C pz 213 -2.878306 8 C s
243 -2.740399 9 C px 127 2.647823 5 C px
Vector 319 Occ=0.000000D+00 E= 4.633542D+00
MO Center= 2.2D-01, -2.6D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.531336 8 C s 99 5.320957 4 C py
231 -5.253115 8 C dyz 260 -5.080770 9 C dyz
257 -5.013533 9 C dxy 228 -4.918978 8 C dxy
126 -4.214655 5 C s 114 -4.126042 4 C dyy
186 -4.017031 7 C py 245 -4.011660 9 C pz
Vector 320 Occ=0.000000D+00 E= 4.761567D+00
MO Center= 1.2D-01, 3.1D-01, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.301028 7 C s 97 -2.998615 4 C s
126 -3.005080 5 C s 389 2.792478 15 H s
368 -2.518722 14 O s 200 2.352232 7 C dxz
93 2.047252 4 C s 130 -1.841659 5 C s
143 -1.849947 5 C dyy 39 1.806986 2 N s
Vector 321 Occ=0.000000D+00 E= 4.833559D+00
MO Center= -2.8D-01, -2.4D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.736223 16 H s 259 -4.134445 9 C dyy
242 -3.093418 9 C s 230 2.900184 8 C dyy
257 -2.888664 9 C dxy 238 -2.649246 9 C s
209 2.566756 8 C s 93 2.455600 4 C s
113 2.291620 4 C dxz 260 -2.287697 9 C dyz
Vector 322 Occ=0.000000D+00 E= 4.856440D+00
MO Center= -3.1D-01, 4.2D-01, -3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.073941 6 C s 242 -3.665134 9 C s
389 -3.351368 15 H s 271 3.050241 10 N s
151 -2.242380 6 C s 39 2.219816 2 N s
144 -1.973461 5 C dyz 143 1.949895 5 C dyy
184 -1.948467 7 C s 257 -1.860793 9 C dxy
Vector 323 Occ=0.000000D+00 E= 4.934247D+00
MO Center= 4.3D-01, -1.3D+00, 5.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.826849 10 N dxx 284 -0.781311 10 N dzz
285 -0.780610 10 N dxx 290 0.730920 10 N dzz
283 -0.547220 10 N dyz 289 0.543200 10 N dyz
48 0.516105 2 N dxy 54 -0.481624 2 N dxy
227 0.455751 8 C dxx 51 -0.440195 2 N dyz
Vector 324 Occ=0.000000D+00 E= 4.941625D+00
MO Center= -2.3D-01, -1.6D-01, -2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.826179 2 N s 271 -3.761652 10 N s
213 2.477981 8 C s 273 -1.952464 10 N py
126 -1.784420 5 C s 230 1.591577 8 C dyy
114 -1.362455 4 C dyy 97 -1.352292 4 C s
231 -1.332894 8 C dyz 300 1.334864 11 O s
Vector 325 Occ=0.000000D+00 E= 4.944998D+00
MO Center= -1.1D+00, 2.1D-02, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.214625 2 N dxy 54 -1.175343 2 N dxy
51 -1.119560 2 N dyz 57 1.085715 2 N dyz
112 0.788401 4 C dxy 115 -0.749607 4 C dyz
280 -0.643024 10 N dxy 283 0.643665 10 N dyz
289 -0.574978 10 N dyz 286 0.567525 10 N dxy
Vector 326 Occ=0.000000D+00 E= 4.963858D+00
MO Center= 3.1D-02, -9.7D-01, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.095945 10 N dxy 283 -0.968021 10 N dyz
286 -0.971904 10 N dxy 289 0.860768 10 N dyz
51 -0.553609 2 N dyz 228 -0.547756 8 C dxy
57 0.533327 2 N dyz 48 0.504622 2 N dxy
54 -0.495311 2 N dxy 231 0.490899 8 C dyz
Vector 327 Occ=0.000000D+00 E= 4.974562D+00
MO Center= -1.1D+00, -3.0D-02, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.850814 2 N dxx 52 -0.847262 2 N dzz
53 -0.745012 2 N dxx 58 0.741033 2 N dzz
280 -0.523463 10 N dxy 286 0.454590 10 N dxy
283 0.420442 10 N dyz 284 -0.419415 10 N dzz
116 0.400541 4 C dzz 111 -0.397694 4 C dxx
Vector 328 Occ=0.000000D+00 E= 5.104847D+00
MO Center= 1.0D+00, -1.8D+00, 1.2D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.872525 11 O px 299 -0.819136 11 O pz
293 -0.712858 11 O px 295 0.669466 11 O pz
301 -0.570129 11 O px 336 -0.557384 13 O px
303 0.535525 11 O pz 338 0.521973 13 O pz
332 0.460568 13 O px 334 -0.431232 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.127118D+00
MO Center= -6.8D-01, -5.8D-01, -6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.624469 3 O px 297 -0.614166 11 O px
67 -0.586085 3 O pz 299 0.576838 11 O pz
7 -0.546872 1 O px 9 0.513395 1 O pz
61 -0.512329 3 O px 293 0.494408 11 O px
63 0.480878 3 O pz 295 -0.464365 11 O pz
Vector 330 Occ=0.000000D+00 E= 5.130662D+00
MO Center= -2.6D-01, -1.4D+00, -1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.855238 13 O px 338 -0.803606 13 O pz
332 -0.692032 13 O px 334 0.650402 13 O pz
340 -0.613953 13 O px 342 0.577847 13 O pz
7 -0.554276 1 O px 276 -0.552172 10 N px
9 0.520539 1 O pz 278 0.513219 10 N pz
Vector 331 Occ=0.000000D+00 E= 5.140481D+00
MO Center= -2.0D+00, 4.6D-01, -2.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.807987 3 O px 67 -0.760986 3 O pz
7 0.742092 1 O px 44 -0.714732 2 N px
9 -0.697203 1 O pz 46 0.668806 2 N pz
61 -0.651923 3 O px 63 0.613940 3 O pz
3 -0.598099 1 O px 69 -0.597853 3 O px
Vector 332 Occ=0.000000D+00 E= 5.151487D+00
MO Center= -3.0D-01, -4.8D-01, -2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.774321 9 C s 257 2.897582 9 C dxy
231 2.804119 8 C dyz 184 2.759635 7 C s
260 2.739644 9 C dyz 228 2.613948 8 C dxy
155 -2.535284 6 C s 399 -2.364885 16 H s
130 2.319069 5 C s 213 -2.214805 8 C s
Vector 333 Occ=0.000000D+00 E= 5.160168D+00
MO Center= -8.9D-01, 1.4D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.740117 5 C pz 131 2.521685 5 C px
159 -2.531401 6 C s 188 -1.999576 7 C s
101 1.839454 4 C s 72 1.599145 3 O s
130 1.554192 5 C s 45 1.487338 2 N py
99 1.491424 4 C py 14 -1.478366 1 O s
Vector 334 Occ=0.000000D+00 E= 5.177790D+00
MO Center= 1.9D+00, 6.7D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.129949 14 O px 367 -1.066119 14 O pz
189 -0.979727 7 C px 191 0.931025 7 C pz
361 -0.899396 14 O px 363 0.849062 14 O pz
369 -0.845286 14 O px 218 0.830695 8 C px
371 0.795960 14 O pz 220 -0.786279 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.226903D+00
MO Center= -1.9D-01, -1.2D+00, -8.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.336017 13 O s 184 -1.800182 7 C s
242 -1.778837 9 C s 14 1.663815 1 O s
399 -1.646979 16 H s 159 1.573024 6 C s
130 -1.538599 5 C s 249 1.502045 9 C pz
101 -1.437647 4 C s 277 1.438098 10 N py
Vector 336 Occ=0.000000D+00 E= 5.229481D+00
MO Center= -1.2D+00, 2.6D-01, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.709866 6 C s 130 -4.217682 5 C s
101 -3.907784 4 C s 45 -3.803095 2 N py
188 3.637638 7 C s 72 -3.347389 3 O s
131 -3.257637 5 C px 133 -3.172448 5 C pz
14 3.140213 1 O s 132 -3.081665 5 C py
Vector 337 Occ=0.000000D+00 E= 5.243238D+00
MO Center= 1.0D+00, -1.5D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.240003 11 O s 275 -3.731369 10 N s
130 2.840594 5 C s 278 -2.693277 10 N pz
276 -2.502633 10 N px 249 -2.092426 9 C pz
101 1.979957 4 C s 188 -1.955666 7 C s
162 1.942988 6 C pz 72 1.890373 3 O s
Vector 338 Occ=0.000000D+00 E= 5.247584D+00
MO Center= -1.2D+00, -2.2D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.780130 2 N s 275 -3.568860 10 N s
72 -2.222881 3 O s 343 2.216255 13 O s
14 -2.045881 1 O s 219 -1.701062 8 C py
113 1.685868 4 C dxz 277 1.352604 10 N py
188 -1.323686 7 C s 104 1.286791 4 C pz
Vector 339 Occ=0.000000D+00 E= 5.334553D+00
MO Center= 2.0D-01, 5.7D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.078958 10 N s 182 -2.318578 7 C py
95 1.992496 4 C py 186 -1.778105 7 C py
154 1.653423 6 C pz 115 1.598639 4 C dyz
39 -1.589618 2 N s 184 -1.594992 7 C s
202 1.566155 7 C dyz 125 1.526426 5 C pz
Vector 340 Occ=0.000000D+00 E= 5.374232D+00
MO Center= -5.9D-01, -2.3D-02, -6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.307778 2 N s 242 -6.422373 9 C s
271 5.675311 10 N s 126 -5.483262 5 C s
155 4.563194 6 C s 184 -4.359792 7 C s
114 -4.015803 4 C dyy 97 3.885445 4 C s
213 3.331333 8 C s 93 -3.160395 4 C s
Vector 341 Occ=0.000000D+00 E= 5.499218D+00
MO Center= -2.5D-01, -4.9D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.467952 10 N s 39 -7.595053 2 N s
215 4.832565 8 C py 184 -2.885421 7 C s
126 2.721037 5 C s 98 -2.639234 4 C px
100 -2.613977 4 C pz 209 -2.332334 8 C s
267 -2.276578 10 N s 93 2.164025 4 C s
Vector 342 Occ=0.000000D+00 E= 5.599147D+00
MO Center= 5.0D-01, -1.2D+00, 6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.634197 10 N dyz 286 -2.456078 10 N dxy
215 2.422113 8 C py 184 -1.904696 7 C s
273 1.789618 10 N py 229 1.698825 8 C dxz
230 -1.693080 8 C dyy 213 1.441204 8 C s
271 1.257591 10 N s 242 -1.227019 9 C s
Vector 343 Occ=0.000000D+00 E= 5.640980D+00
MO Center= -7.6D-01, 1.1D-01, -8.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.357371 4 C dyz 126 1.992048 5 C s
112 1.930457 4 C dxy 230 -1.874879 8 C dyy
184 -1.735658 7 C s 97 -1.646960 4 C s
242 1.654708 9 C s 42 -1.609721 2 N pz
229 1.558447 8 C dxz 54 1.546400 2 N dxy
Vector 344 Occ=0.000000D+00 E= 5.678236D+00
MO Center= -5.4D-01, -7.4D-01, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.416589 8 C py 273 1.936209 10 N py
57 -1.689011 2 N dyz 228 1.669596 8 C dxy
231 1.674192 8 C dyz 287 -1.650088 10 N dxz
112 -1.629110 4 C dxy 288 1.524772 10 N dyy
115 -1.474719 4 C dyz 100 -1.452831 4 C pz
Vector 345 Occ=0.000000D+00 E= 5.772112D+00
MO Center= -5.8D-01, -1.5D-01, -6.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.972580 4 C dyz 112 3.847504 4 C dxy
242 -3.433368 9 C s 57 2.962250 2 N dyz
54 2.805618 2 N dxy 259 2.782119 9 C dyy
238 2.684330 9 C s 228 2.661255 8 C dxy
231 2.645991 8 C dyz 257 2.640090 9 C dxy
Vector 346 Occ=0.000000D+00 E= 5.948938D+00
MO Center= 1.6D+00, 2.8D-01, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.502829 6 C s 186 -2.394997 7 C py
229 2.165288 8 C dxz 130 -1.988172 5 C s
216 -1.880121 8 C pz 214 -1.818432 8 C px
228 -1.717906 8 C dxy 322 1.687213 12 H s
231 -1.625319 8 C dyz 159 1.514351 6 C s
Vector 347 Occ=0.000000D+00 E= 6.271416D+00
MO Center= 1.5D+00, -2.4D-01, 1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.270060 8 C s 271 1.946554 10 N s
215 1.505382 8 C py 200 -1.433837 7 C dxz
184 -1.241129 7 C s 267 -1.201839 10 N s
130 1.148875 5 C s 367 -1.044304 14 O pz
155 0.983349 6 C s 201 0.982073 7 C dyy
Vector 348 Occ=0.000000D+00 E= 6.389211D+00
MO Center= 1.1D+00, -9.8D-01, 1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -2.698151 8 C dyz 201 2.608566 7 C dyy
228 -2.515244 8 C dxy 155 2.190489 6 C s
184 -1.802762 7 C s 229 -1.802451 8 C dxz
242 -1.741674 9 C s 97 1.667411 4 C s
213 1.526163 8 C s 287 1.433077 10 N dxz
Vector 349 Occ=0.000000D+00 E= 6.410179D+00
MO Center= -1.5D+00, 5.8D-01, -1.7D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.174939 4 C dyy 213 -2.462144 8 C s
56 -2.197854 2 N dyy 155 -2.127176 6 C s
184 2.054446 7 C s 126 2.019913 5 C s
122 -1.957533 5 C s 238 -1.917016 9 C s
201 -1.900024 7 C dyy 242 1.649654 9 C s
Vector 350 Occ=0.000000D+00 E= 6.503126D+00
MO Center= 2.2D-01, -1.6D+00, 3.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.612562 7 C s 337 1.386381 13 O py
343 1.325909 13 O s 269 1.300550 10 N py
214 -1.270215 8 C px 216 -1.238002 8 C pz
268 1.199079 10 N px 215 -1.174190 8 C py
186 -1.161420 7 C py 270 1.153347 10 N pz
Vector 351 Occ=0.000000D+00 E= 6.526996D+00
MO Center= -1.5D+00, -7.7D-02, -1.5D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.203875 2 N py 99 -1.850095 4 C py
242 -1.712218 9 C s 41 1.597536 2 N py
57 -1.443857 2 N dyz 54 -1.383492 2 N dxy
14 -1.299773 1 O s 66 1.302769 3 O py
72 1.268430 3 O s 238 -1.240711 9 C s
Vector 352 Occ=0.000000D+00 E= 6.840923D+00
MO Center= 6.9D-01, -2.5D+00, 9.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.803261 13 O dzz 347 0.752560 13 O dxx
348 -0.638868 13 O dxy 312 -0.491810 11 O dyz
309 0.488520 11 O dxy 351 0.461752 13 O dyz
358 0.393878 13 O dzz 353 -0.368465 13 O dxx
354 0.319504 13 O dxy 315 -0.234811 11 O dxy
Vector 353 Occ=0.000000D+00 E= 6.847880D+00
MO Center= -2.2D+00, 7.3D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.687899 1 O dyz 77 -0.657405 3 O dxy
19 -0.624067 1 O dxy 18 -0.593840 1 O dxx
23 0.532830 1 O dzz 80 0.532733 3 O dyz
81 -0.500462 3 O dzz 76 0.444914 3 O dxx
28 -0.320800 1 O dyz 83 0.300525 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.856723D+00
MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.114759 11 O dxy 312 -1.039250 11 O dyz
315 -0.565894 11 O dxy 318 0.530665 11 O dyz
377 0.482927 14 O dxy 348 0.459096 13 O dxy
380 -0.457161 14 O dyz 351 -0.387739 13 O dyz
352 0.259940 13 O dzz 383 -0.245090 14 O dxy
Vector 355 Occ=0.000000D+00 E= 6.862553D+00
MO Center= -1.8D+00, 2.5D-01, -1.9D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.662471 3 O dzz 76 -0.630837 3 O dxx
18 -0.592843 1 O dxx 23 0.569335 1 O dzz
77 0.408387 3 O dxy 309 0.400606 11 O dxy
312 -0.373623 11 O dyz 87 -0.329015 3 O dzz
82 0.310780 3 O dxx 22 0.300480 1 O dyz
Vector 356 Occ=0.000000D+00 E= 6.948717D+00
MO Center= -1.8D+00, 5.5D-01, -2.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.520689 2 N s 97 -1.979246 4 C s
20 -1.329595 1 O dxz 213 -1.318608 8 C s
155 -1.243023 6 C s 78 -0.884064 3 O dxz
242 0.844448 9 C s 275 0.822835 10 N s
399 -0.787492 16 H s 104 0.751494 4 C pz
Vector 357 Occ=0.000000D+00 E= 6.953650D+00
MO Center= -3.0D-01, -2.1D+00, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 1.371622 13 O dxz 275 -1.295777 10 N s
97 1.194445 4 C s 242 -1.140100 9 C s
215 -0.945093 8 C py 78 -0.883602 3 O dxz
100 0.883717 4 C pz 126 -0.874524 5 C s
43 0.819211 2 N s 98 0.783723 4 C px
Vector 358 Occ=0.000000D+00 E= 6.985518D+00
MO Center= -1.7D+00, 2.5D-02, -1.9D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.077833 9 C s 213 -3.239222 8 C s
99 2.550545 4 C py 97 -2.392391 4 C s
41 -1.939366 2 N py 244 1.735151 9 C py
216 1.654609 8 C pz 214 1.556015 8 C px
10 1.184085 1 O s 78 -1.124128 3 O dxz
Vector 359 Occ=0.000000D+00 E= 7.016799D+00
MO Center= 1.3D+00, -2.0D+00, 1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.850531 13 O dxy 351 -0.831992 13 O dyz
308 0.719052 11 O dxx 313 -0.719639 11 O dzz
354 -0.582990 13 O dxy 357 0.571337 13 O dyz
314 -0.492567 11 O dxx 319 0.494797 11 O dzz
377 -0.424115 14 O dxy 380 0.399739 14 O dyz
Vector 360 Occ=0.000000D+00 E= 7.040547D+00
MO Center= -2.2D+00, 6.6D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.837460 1 O dxy 80 -0.751718 3 O dyz
77 0.713732 3 O dxy 22 -0.703238 1 O dyz
25 -0.597898 1 O dxy 54 -0.567232 2 N dxy
86 0.537724 3 O dyz 57 0.530870 2 N dyz
83 -0.512291 3 O dxy 28 0.503647 1 O dyz
Vector 361 Occ=0.000000D+00 E= 7.057320D+00
MO Center= 1.2D+00, -1.9D+00, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 0.721566 13 O dyz 348 -0.684619 13 O dxy
313 -0.662391 11 O dzz 308 0.657854 11 O dxx
357 -0.478866 13 O dyz 347 -0.473453 13 O dxx
354 0.453815 13 O dxy 314 -0.450063 11 O dxx
319 0.450846 11 O dzz 377 0.450166 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.070516D+00
MO Center= 1.9D+00, 4.9D-01, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.921721 14 O dxx 381 -0.879232 14 O dzz
382 -0.606172 14 O dxx 387 0.578878 14 O dzz
380 -0.525350 14 O dyz 377 0.382496 14 O dxy
203 0.351736 7 C dzz 198 -0.338739 7 C dxx
386 0.333129 14 O dyz 369 0.302674 14 O px
Vector 363 Occ=0.000000D+00 E= 7.078377D+00
MO Center= -2.2D+00, 5.4D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.974906 3 O dxy 19 0.959418 1 O dxy
80 0.959659 3 O dyz 22 -0.862627 1 O dyz
83 0.668085 3 O dxy 25 -0.654960 1 O dxy
86 -0.657392 3 O dyz 28 0.589233 1 O dyz
40 -0.389546 2 N px 42 0.365831 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.088000D+00
MO Center= 1.8D+00, -4.6D-02, 1.9D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.110184 14 O dxy 380 -0.970595 14 O dyz
383 -0.729631 14 O dxy 386 0.636550 14 O dyz
309 -0.546594 11 O dxy 312 0.510505 11 O dyz
381 0.469966 14 O dzz 348 0.428983 13 O dxy
351 -0.430731 13 O dyz 376 -0.369960 14 O dxx
Vector 365 Occ=0.000000D+00 E= 7.156954D+00
MO Center= 9.8D-01, -1.3D+00, 1.2D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.848425 9 C s 155 -2.035869 6 C s
97 -2.001498 4 C s 126 1.357487 5 C s
186 1.222456 7 C py 300 -1.082034 11 O s
216 1.064125 8 C pz 275 -1.033779 10 N s
214 1.009947 8 C px 231 0.936234 8 C dyz
Vector 366 Occ=0.000000D+00 E= 7.180994D+00
MO Center= -1.6D+00, 3.4D-01, -1.7D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.995138 9 C s 126 1.528549 5 C s
97 -1.439467 4 C s 213 -1.257480 8 C s
41 1.116707 2 N py 155 -1.100747 6 C s
216 1.044455 8 C pz 214 0.959125 8 C px
186 0.823275 7 C py 231 0.784616 8 C dyz
Vector 367 Occ=0.000000D+00 E= 7.193329D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.340343 7 C s 271 -1.185657 10 N s
215 -1.171390 8 C py 274 0.910752 10 N pz
272 0.881681 10 N px 309 -0.875262 11 O dxy
214 -0.849904 8 C px 310 -0.844684 11 O dxz
339 0.839847 13 O s 216 -0.791222 8 C pz
Vector 368 Occ=0.000000D+00 E= 7.299457D+00
MO Center= -1.1D-01, -9.1D-01, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.103002 10 N s 242 -2.035000 9 C s
39 1.882195 2 N s 215 1.864523 8 C py
184 -1.741081 7 C s 275 1.672009 10 N s
273 1.505143 10 N py 126 -1.486663 5 C s
155 1.408434 6 C s 100 1.394410 4 C pz
Vector 369 Occ=0.000000D+00 E= 7.339850D+00
MO Center= -8.4D-01, -4.3D-01, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.328615 2 N s 271 -3.670614 10 N s
215 -3.157210 8 C py 126 -2.380863 5 C s
98 2.208753 4 C px 100 2.207130 4 C pz
213 1.963569 8 C s 43 1.867181 2 N s
42 1.732409 2 N pz 275 -1.697422 10 N s
Vector 370 Occ=0.000000D+00 E= 7.459205D+00
MO Center= 1.3D+00, -4.7D-01, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.899796 14 O s 271 -3.685546 10 N s
155 -3.179136 6 C s 339 1.988050 13 O s
187 -1.903763 7 C pz 321 -1.795813 12 H s
370 -1.736143 14 O py 186 1.681708 7 C py
185 -1.643526 7 C px 300 1.638731 11 O s
Vector 371 Occ=0.000000D+00 E= 7.494056D+00
MO Center= 1.4D+00, -8.8D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.687143 14 O s 300 -2.677215 11 O s
187 -2.299820 7 C pz 215 -2.233741 8 C py
185 -2.118185 7 C px 275 -2.115885 10 N s
155 -2.096124 6 C s 273 -2.073426 10 N py
180 -1.952195 7 C s 242 1.953015 9 C s
Vector 372 Occ=0.000000D+00 E= 7.511276D+00
MO Center= -1.8D+00, 5.5D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.001788 3 O s 10 2.837673 1 O s
43 2.702805 2 N s 368 -2.705552 14 O s
242 -2.583291 9 C s 155 1.724966 6 C s
70 1.595737 3 O py 35 -1.578814 2 N s
159 -1.534929 6 C s 12 -1.518089 1 O py
Vector 373 Occ=0.000000D+00 E= 7.538670D+00
MO Center= 5.9D-01, -9.8D-01, 7.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.835122 11 O s 339 -3.189075 13 O s
214 2.699939 8 C px 216 2.694324 8 C pz
68 2.471109 3 O s 272 -2.419402 10 N px
274 -2.404090 10 N pz 41 2.382449 2 N py
10 -2.304203 1 O s 99 -2.212297 4 C py
Vector 374 Occ=0.000000D+00 E= 7.567543D+00
MO Center= -1.2D+00, 1.4D-02, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.255655 9 C s 41 -4.738207 2 N py
10 4.490252 1 O s 68 -4.397903 3 O s
99 4.147235 4 C py 300 2.711816 11 O s
126 -2.528370 5 C s 339 -2.352539 13 O s
216 1.976181 8 C pz 214 1.872781 8 C px
Vector 375 Occ=0.000000D+00 E= 7.617009D+00
MO Center= 1.5D+00, -6.3D-01, 1.7D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.420206 13 O s 242 -3.522757 9 C s
300 -2.970621 11 O s 216 -2.900590 8 C pz
214 -2.826658 8 C px 273 2.630437 10 N py
186 -2.504679 7 C py 184 2.366567 7 C s
275 2.197918 10 N s 272 2.140673 10 N px
Vector 376 Occ=0.000000D+00 E= 7.702195D+00
MO Center= 2.0D+00, 4.6D-01, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.550856 8 C py 321 -2.283291 12 H s
372 -2.248835 14 O s 186 2.114491 7 C py
328 -1.799867 12 H py 213 1.631541 8 C s
275 1.619498 10 N s 185 1.461513 7 C px
370 -1.384937 14 O py 386 -1.389471 14 O dyz
Vector 377 Occ=0.000000D+00 E= 8.740375D+00
MO Center= 1.7D-02, 5.6D-01, -3.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.779179 9 C s 97 3.704429 4 C s
213 3.235672 8 C s 122 3.209725 5 C s
43 -2.916644 2 N s 93 2.703017 4 C s
151 2.533285 6 C s 180 2.474002 7 C s
209 2.468668 8 C s 242 2.248172 9 C s
Vector 378 Occ=0.000000D+00 E= 8.825067D+00
MO Center= 2.3D-01, 8.3D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.534531 6 C s 238 -3.965726 9 C s
184 3.349234 7 C s 213 -3.172604 8 C s
126 3.062086 5 C s 97 -2.722798 4 C s
122 2.143203 5 C s 180 2.024450 7 C s
163 -1.735993 6 C dxx 166 -1.730362 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.865366D+00
MO Center= 2.7D-01, 5.5D-01, 2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.015467 8 C s 209 3.668510 8 C s
97 -3.573918 4 C s 180 3.508244 7 C s
122 -3.129176 5 C s 184 3.125392 7 C s
93 -2.883928 4 C s 275 -2.725958 10 N s
43 2.441605 2 N s 221 -1.804964 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.044085D+00
MO Center= 6.7D-02, 7.3D-01, 1.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.393110 4 C s 184 5.055002 7 C s
155 -4.309331 6 C s 242 -3.910514 9 C s
93 3.318619 4 C s 151 -2.959921 6 C s
180 2.797625 7 C s 238 -2.486847 9 C s
43 -2.180752 2 N s 116 -2.005795 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.056138D+00
MO Center= 2.0D-01, 5.4D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.363976 8 C s 126 4.745594 5 C s
242 -4.374557 9 C s 184 -3.869570 7 C s
122 3.364615 5 C s 159 3.091828 6 C s
209 3.092067 8 C s 130 -2.474235 5 C s
275 -2.426387 10 N s 188 2.363440 7 C s
Vector 382 Occ=0.000000D+00 E= 9.187309D+00
MO Center= 1.3D-01, 1.0D+00, 3.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.741333 6 C s 97 7.023854 4 C s
126 -7.036065 5 C s 242 -6.760173 9 C s
184 -6.423072 7 C s 213 6.223458 8 C s
151 3.073784 6 C s 122 -2.452029 5 C s
238 -2.326616 9 C s 130 2.140989 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282420D+01
MO Center= -4.7D-01, -5.3D-01, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.361112 2 N s 271 -5.179513 10 N s
35 4.895215 2 N s 267 -4.672339 10 N s
47 -2.339469 2 N dxx 52 -2.339150 2 N dzz
50 -2.314663 2 N dyy 279 2.239238 10 N dxx
282 2.242480 10 N dyy 284 2.239195 10 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284247D+01
MO Center= -3.6D-01, -6.3D-01, -3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.533082 10 N s 39 5.094362 2 N s
267 4.814377 10 N s 35 4.685176 2 N s
279 -2.333545 10 N dxx 282 -2.329972 10 N dyy
284 -2.333477 10 N dzz 47 -2.246784 2 N dxx
52 -2.246430 2 N dzz 50 -2.227730 2 N dyy
Vector 385 Occ=0.000000D+00 E= 1.789280D+01
MO Center= 1.4D+00, -1.6D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.383233 10 N s 296 5.177281 11 O s
300 4.921814 11 O s 304 -4.478999 11 O s
335 4.229502 13 O s 339 3.949676 13 O s
364 -3.468044 14 O s 159 -3.350337 6 C s
368 -3.127124 14 O s 343 -2.936118 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794231D+01
MO Center= -1.5D+00, 5.6D-01, -1.7D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.019905 2 N s 64 4.928901 3 O s
68 4.864078 3 O s 6 4.816737 1 O s
10 4.562975 1 O s 159 4.420481 6 C s
14 -4.325351 1 O s 72 -4.254258 3 O s
130 -3.901453 5 C s 133 -3.435708 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.795972D+01
MO Center= 1.0D+00, -5.4D-02, 1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.802125 14 O s 368 5.672081 14 O s
275 4.461041 10 N s 43 3.432020 2 N s
339 3.411889 13 O s 335 3.379543 13 O s
343 -3.230488 13 O s 376 -2.574797 14 O dxx
381 -2.573660 14 O dzz 379 -2.558643 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812664D+01
MO Center= -2.0D+00, 3.7D-01, -2.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.168312 1 O s 72 -7.011406 3 O s
68 5.816504 3 O s 10 -5.777764 1 O s
45 -5.629027 2 N py 6 -5.009554 1 O s
64 5.020593 3 O s 343 -2.304516 13 O s
18 2.260028 1 O dxx 21 2.261398 1 O dyy
Vector 389 Occ=0.000000D+00 E= 1.814905D+01
MO Center= 9.7D-01, -1.9D+00, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.869841 11 O s 343 -7.158558 13 O s
300 -6.278513 11 O s 339 5.810863 13 O s
296 -4.965367 11 O s 335 4.704026 13 O s
276 -3.951648 10 N px 278 -3.954737 10 N pz
277 -2.661632 10 N py 130 2.491331 5 C s
Vector 390 Occ=0.000000D+00 E= 3.499665D+01
MO Center= 2.7D-01, 1.2D+00, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.977005 6 C s 151 4.411866 6 C s
147 -3.104742 6 C s 213 2.961325 8 C s
242 2.954117 9 C s 122 2.840494 5 C s
97 2.817203 4 C s 238 2.707898 9 C s
43 -2.632046 2 N s 130 2.602913 5 C s
Vector 391 Occ=0.000000D+00 E= 3.590764D+01
MO Center= 1.7D-02, 1.1D+00, -8.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.746613 5 C s 155 -5.253990 6 C s
213 4.599912 8 C s 122 4.163880 5 C s
159 3.924695 6 C s 242 -3.404766 9 C s
118 -3.074151 5 C s 130 -3.023122 5 C s
188 2.915388 7 C s 275 -2.540218 10 N s
Vector 392 Occ=0.000000D+00 E= 3.605703D+01
MO Center= 3.8D-01, 9.9D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.606631 4 C s 184 5.334460 7 C s
126 -5.043120 5 C s 180 3.884338 7 C s
122 -3.045124 5 C s 176 -3.035871 7 C s
118 2.557376 5 C s 213 2.300053 8 C s
209 2.225040 8 C s 198 -2.109426 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.624904D+01
MO Center= 3.9D-01, 2.8D-01, 3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.658760 8 C s 184 6.396573 7 C s
238 -4.581995 9 C s 97 -3.535677 4 C s
151 3.232998 6 C s 180 3.042296 7 C s
176 -2.693981 7 C s 234 2.444829 9 C s
201 -2.241811 7 C dyy 203 -2.058999 7 C dzz
Vector 394 Occ=0.000000D+00 E= 3.635131D+01
MO Center= -2.7D-01, 2.2D-01, -3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.480277 4 C s 213 -5.861152 8 C s
93 4.394630 4 C s 43 -3.847927 2 N s
89 -3.649937 4 C s 209 -3.505632 8 C s
205 2.827867 8 C s 116 -2.749954 4 C dzz
111 -2.735340 4 C dxx 114 -2.717064 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.664103D+01
MO Center= 1.3D-01, 3.9D-01, 9.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.591050 7 C s 242 5.418041 9 C s
213 -5.281854 8 C s 238 4.694369 9 C s
155 -4.397198 6 C s 97 -3.853249 4 C s
126 3.806662 5 C s 151 -3.275489 6 C s
234 -2.929495 9 C s 180 2.415132 7 C s
Vector 396 Occ=0.000000D+00 E= 5.102867D+01
MO Center= -7.0D-01, -3.4D-01, -7.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.483843 2 N s 271 -5.150756 10 N s
35 4.218813 2 N s 31 -3.483663 2 N s
267 -3.438682 10 N s 263 2.842813 10 N s
53 -2.161467 2 N dxx 58 -2.159952 2 N dzz
30 2.051777 2 N s 47 -2.049534 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.124007D+01
MO Center= -1.4D-01, -8.3D-01, -7.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.662964 10 N s 39 5.388443 2 N s
267 4.176820 10 N s 263 -3.499405 10 N s
35 3.432614 2 N s 31 -2.853478 2 N s
285 -2.212944 10 N dxx 290 -2.215710 10 N dzz
288 -2.193931 10 N dyy 262 2.055248 10 N s
Vector 398 Occ=0.000000D+00 E= 6.763042D+01
MO Center= 1.2D+00, -1.8D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.613288 10 N s 300 5.015560 11 O s
304 -4.838842 11 O s 339 4.420085 13 O s
159 -4.236733 6 C s 343 -3.684033 13 O s
296 3.559868 11 O s 335 3.196650 13 O s
292 -2.994655 11 O s 331 -2.682366 13 O s
Vector 399 Occ=0.000000D+00 E= 6.777242D+01
MO Center= -1.8D+00, 6.1D-01, -2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.368897 2 N s 68 5.089623 3 O s
10 4.894607 1 O s 14 -4.912878 1 O s
72 -4.868651 3 O s 159 4.740053 6 C s
130 -4.565569 5 C s 133 -3.875953 5 C pz
131 -3.764221 5 C px 101 -3.708301 4 C s
Vector 400 Occ=0.000000D+00 E= 6.788866D+01
MO Center= 1.5D+00, 1.0D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.414672 14 O s 364 4.430374 14 O s
275 4.386892 10 N s 360 -3.763258 14 O s
343 -3.612906 13 O s 339 3.317130 13 O s
43 2.474342 2 N s 359 2.334349 14 O s
382 -2.286214 14 O dxx 385 -2.283767 14 O dyy
Vector 401 Occ=0.000000D+00 E= 6.843054D+01
MO Center= -2.1D+00, 4.9D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.332691 1 O s 72 -8.150622 3 O s
45 -6.669610 2 N py 68 6.177299 3 O s
10 -6.138852 1 O s 6 -3.554351 1 O s
64 3.556747 3 O s 2 3.072466 1 O s
60 -3.080020 3 O s 24 1.957047 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.862596D+01
MO Center= 1.2D+00, -2.0D+00, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.234435 11 O s 343 -8.194179 13 O s
300 -6.876870 11 O s 339 6.107079 13 O s
276 -4.632231 10 N px 278 -4.636887 10 N pz
296 -3.565670 11 O s 335 3.228404 13 O s
292 3.172328 11 O s 130 3.128993 5 C s
center of mass
--------------
x = -0.01808474 y = -0.07063530 z = -0.01261383
moments of inertia (a.u.)
------------------
3067.556810425010 422.683320840167 -1466.751005608180
422.683320840167 2957.369038144307 588.630431623230
-1466.751005608180 588.630431623230 2792.640246151740
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.143434 0.402714 0.402714 -0.948862
1 0 1 0 -1.289525 2.063959 2.063959 -5.417442
1 0 0 1 -0.028400 0.236618 0.236618 -0.501637
2 2 0 0 -69.245120 -375.150842 -375.150842 681.056564
2 1 1 0 -1.318369 105.800572 105.800572 -212.919514
2 1 0 1 -14.292740 -379.456926 -379.456926 744.621113
2 0 2 0 -80.041843 -411.972022 -411.972022 743.902201
2 0 1 1 0.928871 149.323543 149.323543 -297.718214
2 0 0 2 -70.978737 -445.660610 -445.660610 820.342484
Line search:
step= 1.00 grad=-1.5D-04 hess= 7.5D-05 energy= -716.127027 mode=accept
new step= 1.00 predicted energy= -716.127027
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.15924889 1.69913209 -2.45945525
2 N 7.0000 -1.79765357 0.62611329 -1.97216256
3 O 8.0000 -2.24794335 -0.46144561 -2.34687579
4 C 6.0000 -0.79718080 0.65307594 -0.91062253
5 C 6.0000 -0.25577192 1.88326161 -0.45107833
6 C 6.0000 0.69669769 1.97757522 0.55261946
7 C 6.0000 1.09657238 0.74129052 1.09489235
8 C 6.0000 0.56080151 -0.50928543 0.64629309
9 C 6.0000 -0.39771943 -0.54555288 -0.37027989
10 N 7.0000 0.96033617 -1.78524105 1.19304597
11 O 8.0000 1.81857846 -1.80790739 2.10870060
12 H 1.0000 2.18242985 -0.17035159 2.33536384
13 O 8.0000 0.46320427 -2.82419722 0.76221682
14 O 8.0000 2.02387988 0.75934215 2.07597206
15 H 1.0000 -0.63053957 2.77853375 -0.93312962
16 H 1.0000 -0.80094420 -1.48265717 -0.70928527
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 762.9057150028
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.9488618509 -5.4174423327 -0.5016368006
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.22940E-07
Largest S eigenvalue : 8.81119E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.23D-07 1.23D-06 1.90D-06 5.44D-06 8.81D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 7942.8
Time prior to 1st pass: 7942.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1270270073 -1.48D+03 1.27D-06 6.02D-08 7976.7
d= 0,ls=0.0,diis 2 -716.1270269760 3.13D-08 9.19D-07 3.21D-07 8010.3
Total DFT energy = -716.127026976014
One electron energy = -2505.361570135047
Coulomb energy = 1116.872051086802
Exchange-Corr. energy = -90.543222930523
Nuclear repulsion energy = 762.905715002754
Numeric. integr. density = 93.999977264387
Total iterative time = 67.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905795D+01
MO Center= 1.8D+00, -1.8D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552701 11 O s 292 0.463224 11 O s
304 -0.058505 11 O s 300 0.047113 11 O s
275 0.036494 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905514D+01
MO Center= 4.6D-01, -2.8D+00, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552695 13 O s 331 0.463243 13 O s
343 -0.054900 13 O s 339 0.045490 13 O s
275 0.036942 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904292D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552691 1 O s 2 0.463246 1 O s
14 -0.056563 1 O s 10 0.044452 1 O s
43 0.041252 2 N s 45 0.028918 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904136D+01
MO Center= -2.2D+00, -4.6D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552692 3 O s 60 0.463244 3 O s
72 -0.055701 3 O s 68 0.044973 3 O s
43 0.041288 2 N s 45 -0.028119 2 N py
159 0.025881 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903391D+01
MO Center= 2.0D+00, 7.6D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552703 14 O s 360 0.463219 14 O s
368 0.040702 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444764D+01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559277 10 N s 263 0.457671 10 N s
271 0.049880 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443488D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559271 2 N s 31 0.457685 2 N s
39 0.050981 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013252D+01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565244 7 C s 176 0.452782 7 C s
184 0.055582 7 C s 180 0.034277 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011868D+01
MO Center= 5.6D-01, -5.1D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565168 8 C s 205 0.452519 8 C s
213 0.070807 8 C s 209 0.031757 8 C s
275 -0.026311 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010652D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565169 4 C s 89 0.452527 4 C s
97 0.074872 4 C s 43 -0.035577 2 N s
93 0.030971 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008334D+01
MO Center= -4.0D-01, -5.5D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565095 9 C s 234 0.452535 9 C s
238 0.044955 9 C s 155 0.026719 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005586D+01
MO Center= -2.6D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565175 5 C s 118 0.452838 5 C s
126 0.048958 5 C s 122 0.037615 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993558D+00
MO Center= 7.0D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565151 6 C s 147 0.453177 6 C s
151 0.040703 6 C s 155 0.036974 6 C s
242 0.027178 9 C s
Vector 14 Occ=2.000000D+00 E=-1.119777D+00
MO Center= 1.0D+00, -2.1D+00, 1.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386528 10 N s 335 0.275330 13 O s
296 0.257782 11 O s 271 0.164589 10 N s
339 0.165284 13 O s 300 0.150028 11 O s
263 -0.138406 10 N s 275 0.096767 10 N s
331 -0.094708 13 O s 262 -0.091613 10 N s
Vector 15 Occ=2.000000D+00 E=-1.108866D+00
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390928 2 N s 6 0.269155 1 O s
64 0.264362 3 O s 10 0.156546 1 O s
68 0.155513 3 O s 39 0.153252 2 N s
31 -0.139298 2 N s 43 0.100806 2 N s
2 -0.092273 1 O s 30 -0.092275 2 N s
Vector 16 Occ=2.000000D+00 E=-9.545636D-01
MO Center= 1.5D+00, -7.0D-01, 1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.357936 14 O s 335 -0.249954 13 O s
368 0.242897 14 O s 296 0.237787 11 O s
339 -0.195672 13 O s 300 0.188200 11 O s
360 -0.121453 14 O s 180 0.114745 7 C s
331 0.085952 13 O s 268 0.084199 10 N px
Vector 17 Occ=2.000000D+00 E=-9.344691D-01
MO Center= 1.5D+00, -7.7D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.354776 14 O s 296 -0.281635 11 O s
335 0.238014 13 O s 368 0.237483 14 O s
300 -0.214978 11 O s 339 0.182099 13 O s
360 -0.119882 14 O s 180 0.096363 7 C s
292 0.096411 11 O s 268 -0.095723 10 N px
Vector 18 Occ=2.000000D+00 E=-9.333631D-01
MO Center= -2.0D+00, 6.0D-01, -2.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.357347 3 O s 6 0.354782 1 O s
68 -0.265921 3 O s 10 0.261706 1 O s
37 0.206984 2 N py 33 0.145286 2 N py
60 0.122417 3 O s 2 -0.121322 1 O s
59 0.079295 3 O s 1 -0.078595 1 O s
Vector 19 Occ=2.000000D+00 E=-7.656423D-01
MO Center= -4.5D-02, -2.4D-02, -4.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.255430 8 C s 238 0.241087 9 C s
93 0.238890 4 C s 122 0.138262 5 C s
180 0.119254 7 C s 213 0.099787 8 C s
205 -0.096089 8 C s 242 0.093437 9 C s
234 -0.091250 9 C s 89 -0.088993 4 C s
Vector 20 Occ=2.000000D+00 E=-7.069661D-01
MO Center= -1.6D-01, -2.3D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.253415 4 C s 209 -0.232201 8 C s
267 -0.158399 10 N s 275 0.148616 10 N s
269 -0.134532 10 N py 43 -0.132625 2 N s
296 0.127740 11 O s 335 0.126874 13 O s
35 0.121352 2 N s 122 0.120483 5 C s
Vector 21 Occ=2.000000D+00 E=-6.425851D-01
MO Center= 1.1D-01, 7.9D-01, 4.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.257065 6 C s 180 0.220677 7 C s
122 0.200819 5 C s 35 -0.141046 2 N s
64 0.108868 3 O s 267 -0.106642 10 N s
68 0.097012 3 O s 147 -0.093705 6 C s
155 0.093421 6 C s 6 0.087820 1 O s
Vector 22 Occ=2.000000D+00 E=-5.962093D-01
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.325087 9 C s 267 -0.197758 10 N s
35 -0.154155 2 N s 296 0.142811 11 O s
122 -0.137167 5 C s 300 0.135237 11 O s
242 0.130399 9 C s 6 0.122867 1 O s
234 -0.118745 9 C s 10 0.109524 1 O s
Vector 23 Occ=2.000000D+00 E=-5.553646D-01
MO Center= 1.6D-01, 7.7D-01, 9.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.282778 7 C s 122 0.268209 5 C s
35 -0.179843 2 N s 126 0.129228 5 C s
64 0.126176 3 O s 68 0.122936 3 O s
364 0.111122 14 O s 267 0.108586 10 N s
184 -0.105731 7 C s 211 -0.102784 8 C py
Vector 24 Occ=2.000000D+00 E=-4.977394D-01
MO Center= 9.3D-01, -8.4D-01, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.224002 10 N s 300 -0.203395 11 O s
335 -0.194984 13 O s 339 -0.184304 13 O s
209 -0.168706 8 C s 296 -0.167369 11 O s
271 0.127148 10 N s 238 0.111850 9 C s
366 0.109798 14 O py 213 -0.104902 8 C s
Vector 25 Occ=2.000000D+00 E=-4.671465D-01
MO Center= -4.7D-01, 3.6D-01, -5.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.212808 6 C s 35 0.194910 2 N s
68 -0.192486 3 O s 64 -0.181277 3 O s
93 -0.165259 4 C s 10 -0.159851 1 O s
6 -0.149932 1 O s 182 0.128597 7 C py
66 0.110549 3 O py 39 0.109422 2 N s
Vector 26 Occ=2.000000D+00 E=-4.503107D-01
MO Center= -6.8D-02, -3.6D-01, -3.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.152826 11 O s 10 0.145569 1 O s
296 0.139649 11 O s 6 0.129441 1 O s
68 0.127765 3 O s 269 0.124092 10 N py
64 0.113132 3 O s 35 -0.112468 2 N s
8 0.110775 1 O py 66 -0.110396 3 O py
Vector 27 Occ=2.000000D+00 E=-4.288119D-01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240165 10 N px 270 -0.225830 10 N pz
264 0.157283 10 N px 272 0.152724 10 N px
266 -0.147900 10 N pz 274 -0.143589 10 N pz
336 0.130947 13 O px 297 0.126876 11 O px
338 -0.122920 13 O pz 299 -0.119086 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.216768D-01
MO Center= 1.0D-01, 8.6D-01, 2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.172454 1 O s 151 0.161118 6 C s
6 0.154863 1 O s 367 0.128238 14 O pz
366 -0.124126 14 O py 8 0.114774 1 O py
95 -0.113396 4 C py 365 0.109355 14 O px
321 0.103964 12 H s 183 -0.099019 7 C pz
Vector 29 Occ=2.000000D+00 E=-4.168263D-01
MO Center= 3.1D-01, -1.7D+00, 4.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.259724 13 O s 335 0.210107 13 O s
337 -0.190021 13 O py 269 0.170502 10 N py
130 0.153769 5 C s 300 -0.141985 11 O s
159 -0.137834 6 C s 333 -0.133610 13 O py
341 -0.122958 13 O py 68 -0.121130 3 O s
Vector 30 Occ=2.000000D+00 E=-4.165305D-01
MO Center= -1.8D+00, 5.9D-01, -2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.241317 2 N px 38 -0.228500 2 N pz
32 0.158082 2 N px 40 0.154049 2 N px
34 -0.149684 2 N pz 42 -0.145389 2 N pz
7 0.130552 1 O px 65 0.129559 3 O px
9 -0.123158 1 O pz 67 -0.121778 3 O pz
Vector 31 Occ=2.000000D+00 E=-4.004317D-01
MO Center= -5.9D-01, -3.4D-01, -6.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.185676 3 O s 37 0.165381 2 N py
66 -0.153159 3 O py 64 0.148691 3 O s
300 -0.138966 11 O s 10 -0.134427 1 O s
93 -0.131340 4 C s 296 -0.114453 11 O s
270 0.109030 10 N pz 33 0.107981 2 N py
Vector 32 Occ=2.000000D+00 E=-3.894143D-01
MO Center= -7.3D-01, 6.7D-01, -8.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.154934 2 N py 93 0.145691 4 C s
10 -0.138355 1 O s 68 0.137549 3 O s
8 -0.129918 1 O py 389 -0.129530 15 H s
124 -0.119301 5 C py 122 -0.112548 5 C s
64 0.110033 3 O s 6 -0.104477 1 O s
Vector 33 Occ=2.000000D+00 E=-3.622929D-01
MO Center= 2.0D-01, 3.8D-02, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.130171 14 O s 241 0.129398 9 C pz
239 0.126213 9 C px 182 0.118144 7 C py
366 0.118476 14 O py 364 0.117477 14 O s
399 -0.111157 16 H s 212 -0.101056 8 C pz
210 -0.099931 8 C px 130 -0.099271 5 C s
Vector 34 Occ=2.000000D+00 E=-3.028573D-01
MO Center= -1.6D-01, 5.2D-01, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.194512 4 C py 240 -0.189665 9 C py
124 -0.148956 5 C py 91 0.134710 4 C py
236 -0.134066 9 C py 399 0.129192 16 H s
180 0.117327 7 C s 99 0.114374 4 C py
398 0.113833 16 H s 244 -0.111768 9 C py
Vector 35 Occ=2.000000D+00 E=-2.916234D-01
MO Center= 1.2D+00, 5.0D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.199839 14 O px 367 -0.187985 14 O pz
369 0.173899 14 O px 371 -0.163666 14 O pz
181 0.152190 7 C px 183 -0.144142 7 C pz
361 0.136155 14 O px 363 -0.128077 14 O pz
177 0.098617 7 C px 179 -0.093402 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.693983D-01
MO Center= 1.1D+00, 8.0D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.198172 14 O py 368 0.170046 14 O s
365 0.155151 14 O px 370 0.149788 14 O py
367 0.144779 14 O pz 130 -0.140315 5 C s
362 0.138443 14 O py 369 0.129139 14 O px
371 0.121996 14 O pz 188 0.117866 7 C s
Vector 37 Occ=2.000000D+00 E=-2.543423D-01
MO Center= 5.1D-01, 7.1D-01, 4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.179663 11 O py 302 0.171349 11 O py
389 0.148421 15 H s 124 0.140859 5 C py
182 0.136670 7 C py 294 0.125052 11 O py
125 -0.113704 5 C pz 154 0.111162 6 C pz
388 0.111601 15 H s 366 -0.104352 14 O py
Vector 38 Occ=2.000000D+00 E=-2.353835D-01
MO Center= 3.8D-01, 1.1D-01, 3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.155158 14 O px 367 -0.146659 14 O pz
369 0.138495 14 O px 239 -0.133714 9 C px
94 -0.132976 4 C px 371 -0.130992 14 O pz
241 0.125721 9 C pz 96 0.124981 4 C pz
361 0.105988 14 O px 297 0.102356 11 O px
Vector 39 Occ=2.000000D+00 E=-2.141203D-01
MO Center= 8.9D-01, -1.8D+00, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
338 0.256523 13 O pz 342 0.236392 13 O pz
297 0.206799 11 O px 301 0.187270 11 O px
334 0.177203 13 O pz 293 0.143186 11 O px
299 -0.133939 11 O pz 303 -0.127957 11 O pz
298 -0.117794 11 O py 302 -0.110679 11 O py
Vector 40 Occ=2.000000D+00 E=-2.140743D-01
MO Center= 6.6D-01, -1.6D+00, 8.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.228012 13 O px 340 0.212843 13 O px
337 -0.178289 13 O py 299 0.169337 11 O pz
332 0.157864 13 O px 341 -0.155400 13 O py
303 0.150481 11 O pz 298 -0.138609 11 O py
302 -0.130688 11 O py 333 -0.124936 13 O py
Vector 41 Occ=2.000000D+00 E=-2.022823D-01
MO Center= -1.5D+00, -1.1D-01, -1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.193423 2 N s 67 -0.189927 3 O pz
65 -0.174502 3 O px 71 -0.174221 3 O pz
9 -0.172063 1 O pz 7 -0.164798 1 O px
69 -0.158968 3 O px 13 -0.153236 1 O pz
11 -0.148313 1 O px 63 -0.133908 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.015771D-01
MO Center= -2.2D+00, 5.9D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232598 3 O px 7 0.225963 1 O px
67 0.218691 3 O pz 9 -0.212419 1 O pz
69 -0.211764 3 O px 11 0.204870 1 O px
71 0.199079 3 O pz 13 -0.192565 1 O pz
61 -0.159797 3 O px 3 0.155128 1 O px
Vector 43 Occ=2.000000D+00 E=-1.914901D-01
MO Center= 9.9D-01, -1.4D+00, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.311496 11 O py 302 0.301254 11 O py
294 0.216097 11 O py 338 0.181690 13 O pz
336 0.165307 13 O px 342 0.163117 13 O pz
366 0.152412 14 O py 340 0.146760 13 O px
334 0.126590 13 O pz 248 0.125707 9 C py
Vector 44 Occ=2.000000D+00 E=-1.780183D-01
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.334352 6 C s 130 0.309635 5 C s
188 -0.263164 7 C s 101 0.261589 4 C s
133 0.251887 5 C pz 131 0.248624 5 C px
8 -0.213745 1 O py 66 -0.205998 3 O py
162 0.187073 6 C pz 12 -0.185456 1 O py
Vector 45 Occ=2.000000D+00 E=-1.475344D-01
MO Center= 1.2D-01, 3.0D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177767 8 C px 212 -0.167137 8 C pz
214 0.157451 8 C px 216 -0.148266 8 C pz
123 -0.147456 5 C px 125 0.138868 5 C pz
127 -0.117350 5 C px 206 0.116150 8 C px
94 -0.111395 4 C px 129 0.110563 5 C pz
Vector 46 Occ=2.000000D+00 E=-1.113159D-01
MO Center= 3.9D-01, 8.8D-01, 3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.142642 6 C px 365 -0.140268 14 O px
369 -0.135927 14 O px 154 -0.134202 6 C pz
367 0.132440 14 O pz 371 0.128270 14 O pz
239 -0.117029 9 C px 181 0.115470 7 C px
156 0.112924 6 C px 185 0.111286 7 C px
Vector 47 Occ=2.000000D+00 E=-4.758163D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.352734 6 C s 153 0.267528 6 C py
151 0.233083 6 C s 157 0.231753 6 C py
149 0.188960 6 C py 159 0.117711 6 C s
152 0.113032 6 C px 122 -0.104654 5 C s
372 -0.098848 14 O s 154 0.094810 6 C pz
Vector 48 Occ=0.000000D+00 E= 9.936291D-03
MO Center= 3.1D-01, -1.2D+00, 4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.244830 10 N px 274 -0.230033 10 N pz
268 0.213716 10 N px 270 -0.200824 10 N pz
340 -0.162663 13 O px 301 -0.161400 11 O px
342 0.152840 13 O pz 303 0.151651 11 O pz
336 -0.145641 13 O px 297 -0.144530 11 O px
Vector 49 Occ=0.000000D+00 E= 2.897622D-02
MO Center= -9.1D-01, 5.0D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.239373 2 N px 42 -0.225092 2 N pz
36 0.205968 2 N px 38 -0.193756 2 N pz
69 -0.157672 3 O px 11 -0.153780 1 O px
185 0.149202 7 C px 71 0.148315 3 O pz
13 0.144615 1 O pz 65 -0.140864 3 O px
Vector 50 Occ=0.000000D+00 E= 1.052186D-01
MO Center= -2.9D-02, -1.1D+00, 7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.439266 16 H s 248 3.378180 9 C py
275 -3.029775 10 N s 219 -2.669205 8 C py
43 -2.448040 2 N s 130 -1.758821 5 C s
247 1.744561 9 C px 391 1.711984 15 H s
104 -1.575847 4 C pz 102 -1.544300 4 C px
Vector 51 Occ=0.000000D+00 E= 1.173756D-01
MO Center= 6.2D-01, 1.7D+00, 4.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.602832 15 H s 132 -3.682436 5 C py
133 3.567100 5 C pz 131 3.030801 5 C px
323 -2.656371 12 H s 159 -2.524280 6 C s
191 2.263914 7 C pz 43 -2.049472 2 N s
189 2.001661 7 C px 104 -1.852106 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.240127D-01
MO Center= 5.7D-02, 5.5D-02, 5.7D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.680733 16 H s 159 4.994218 6 C s
391 -4.846081 15 H s 248 4.559632 9 C py
133 -4.454394 5 C pz 130 -4.048619 5 C s
131 -4.018092 5 C px 188 3.824257 7 C s
101 -3.487195 4 C s 190 3.143302 7 C py
Vector 53 Occ=0.000000D+00 E= 1.268392D-01
MO Center= 3.5D-01, 3.0D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.581668 8 C px 220 -0.550591 8 C pz
247 -0.452039 9 C px 249 0.428070 9 C pz
131 0.354448 5 C px 133 -0.324425 5 C pz
160 -0.324558 6 C px 162 0.310463 6 C pz
214 0.287096 8 C px 216 -0.270088 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.385380D-01
MO Center= -2.0D-01, 6.7D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.859091 4 C px 104 -0.788880 4 C pz
247 -0.536975 9 C px 249 0.492596 9 C pz
131 -0.430956 5 C px 133 0.389818 5 C pz
44 -0.315441 2 N px 98 0.303574 4 C px
46 0.293975 2 N pz 100 -0.283109 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.537172D-01
MO Center= -1.2D-02, -3.7D-01, 2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.414770 10 N s 43 6.808923 2 N s
130 -4.222721 5 C s 219 3.782512 8 C py
101 -3.620553 4 C s 401 3.501447 16 H s
246 -2.981960 9 C s 104 2.613753 4 C pz
102 2.492474 4 C px 217 -2.465951 8 C s
Vector 56 Occ=0.000000D+00 E= 1.565474D-01
MO Center= -3.8D-01, -2.1D-01, -3.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.228126 4 C pz 43 5.142721 2 N s
159 4.695988 6 C s 102 4.624090 4 C px
130 -4.417547 5 C s 219 -4.420772 8 C py
220 3.948426 8 C pz 275 -3.796841 10 N s
101 -3.602717 4 C s 218 3.309560 8 C px
Vector 57 Occ=0.000000D+00 E= 1.693815D-01
MO Center= -8.7D-02, 3.0D-02, -9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.433042 9 C px 249 -0.392937 9 C pz
189 0.348624 7 C px 191 -0.306832 7 C pz
131 0.218523 5 C px 243 -0.197095 9 C px
245 0.187491 9 C pz 133 -0.148862 5 C pz
127 -0.127217 5 C px 104 -0.121333 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.742211D-01
MO Center= 1.2D+00, 8.3D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.237803 6 C s 130 -4.719386 5 C s
191 -3.527378 7 C pz 101 -3.350986 4 C s
103 -3.187950 4 C py 189 -3.082847 7 C px
14 -2.878205 1 O s 133 -2.832702 5 C pz
188 2.810272 7 C s 219 -2.793712 8 C py
Vector 59 Occ=0.000000D+00 E= 1.980037D-01
MO Center= 1.6D-01, 5.7D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.025916 8 C px 220 -0.921629 8 C pz
102 -0.714854 4 C px 104 0.655474 4 C pz
189 0.520150 7 C px 191 -0.520624 7 C pz
131 -0.444352 5 C px 276 -0.424183 10 N px
278 0.389737 10 N pz 44 0.374615 2 N px
Vector 60 Occ=0.000000D+00 E= 2.005446D-01
MO Center= 1.6D-01, 8.1D-01, 8.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.611968 5 C s 159 -9.227252 6 C s
101 8.359789 4 C s 275 6.442097 10 N s
190 -5.785921 7 C py 162 5.734356 6 C pz
160 5.371902 6 C px 188 -5.201646 7 C s
103 5.052337 4 C py 133 4.597722 5 C pz
Vector 61 Occ=0.000000D+00 E= 2.013929D-01
MO Center= 2.3D-01, 7.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.987855 9 C px 249 -0.952744 9 C pz
162 0.473995 6 C pz 189 -0.466534 7 C px
191 0.463255 7 C pz 160 -0.459210 6 C px
104 0.341893 4 C pz 102 -0.338651 4 C px
218 0.195998 8 C px 220 -0.183385 8 C pz
Vector 62 Occ=0.000000D+00 E= 2.049080D-01
MO Center= -1.1D-01, 1.1D+00, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.324626 2 N s 130 -11.254893 5 C s
159 10.640335 6 C s 101 -8.480838 4 C s
188 7.725921 7 C s 162 -6.351304 6 C pz
131 -6.221057 5 C px 133 -6.195653 5 C pz
160 -5.827243 6 C px 103 -5.563825 4 C py
Vector 63 Occ=0.000000D+00 E= 2.125508D-01
MO Center= -2.5D-01, -8.5D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.794398 2 N s 275 -6.216185 10 N s
104 6.160562 4 C pz 159 5.926040 6 C s
102 5.375327 4 C px 220 5.223020 8 C pz
218 4.695790 8 C px 103 -4.638306 4 C py
133 -4.312361 5 C pz 249 -4.316369 9 C pz
Vector 64 Occ=0.000000D+00 E= 2.228066D-01
MO Center= -9.9D-01, -1.0D+00, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.460186 9 C py 401 7.344579 16 H s
275 -5.551387 10 N s 219 -5.049702 8 C py
43 -3.391380 2 N s 14 3.311930 1 O s
130 -3.064315 5 C s 246 -2.925129 9 C s
247 2.662842 9 C px 220 2.466086 8 C pz
Vector 65 Occ=0.000000D+00 E= 2.331676D-01
MO Center= -3.3D-01, 1.8D+00, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.363730 6 C s 133 -12.104542 5 C pz
131 -11.141709 5 C px 130 -10.730238 5 C s
188 10.772256 7 C s 101 -9.984351 4 C s
190 8.139242 7 C py 391 -8.103107 15 H s
162 -6.843377 6 C pz 160 -6.303247 6 C px
Vector 66 Occ=0.000000D+00 E= 2.414607D-01
MO Center= 5.5D-02, 8.1D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.457881 4 C px 218 -2.416858 8 C px
189 2.396917 7 C px 104 -2.295721 4 C pz
191 -2.284872 7 C pz 220 2.273641 8 C pz
131 -1.808440 5 C px 133 1.682190 5 C pz
44 -0.577880 2 N px 46 0.539183 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.423301D-01
MO Center= 3.2D-01, 8.8D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.843742 10 N s 391 7.522360 15 H s
132 -7.403314 5 C py 133 6.382462 5 C pz
248 -5.940863 9 C py 219 5.687363 8 C py
131 5.326967 5 C px 159 -5.008289 6 C s
103 4.882392 4 C py 304 -4.726827 11 O s
Vector 68 Occ=0.000000D+00 E= 2.473110D-01
MO Center= 1.5D-01, 6.7D-01, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.781013 9 C px 249 -2.635216 9 C pz
218 -2.309736 8 C px 220 2.130643 8 C pz
102 -1.928262 4 C px 104 1.833037 4 C pz
160 1.229822 6 C px 162 -1.071638 6 C pz
276 0.384507 10 N px 278 -0.338509 10 N pz
Vector 69 Occ=0.000000D+00 E= 2.497158D-01
MO Center= 2.7D-01, 4.2D-01, 2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.261759 10 N s 159 -10.267681 6 C s
130 8.783024 5 C s 101 6.520033 4 C s
219 6.406289 8 C py 132 5.162072 5 C py
304 -4.832364 11 O s 220 -4.736090 8 C pz
188 -4.435667 7 C s 162 4.333433 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.550811D-01
MO Center= 6.4D-01, -4.8D-01, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.416246 11 O s 343 -6.698354 13 O s
276 -5.129499 10 N px 278 -5.145132 10 N pz
401 -4.531443 16 H s 72 -3.426935 3 O s
188 3.376384 7 C s 277 -3.379532 10 N py
162 -2.834521 6 C pz 132 -2.700480 5 C py
Vector 71 Occ=0.000000D+00 E= 2.627740D-01
MO Center= 2.1D-01, 9.4D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.035139 10 N s 43 10.859949 2 N s
219 9.192240 8 C py 130 -8.499120 5 C s
188 6.328313 7 C s 101 -6.259059 4 C s
161 6.112648 6 C py 133 -6.064533 5 C pz
131 -5.931156 5 C px 14 -5.744368 1 O s
Vector 72 Occ=0.000000D+00 E= 2.648778D-01
MO Center= 4.2D-01, 1.0D+00, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.978251 8 C px 189 -5.629061 7 C px
220 -5.566480 8 C pz 102 5.448231 4 C px
191 5.370681 7 C pz 104 -5.341484 4 C pz
247 -4.992552 9 C px 249 4.772213 9 C pz
131 -4.696326 5 C px 160 4.627266 6 C px
Vector 73 Occ=0.000000D+00 E= 2.668409D-01
MO Center= 9.9D-02, 2.2D-01, 8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.260148 2 N s 104 7.659225 4 C pz
102 7.349617 4 C px 72 -6.096090 3 O s
275 5.219276 10 N s 248 -5.021298 9 C py
401 -4.313680 16 H s 101 -3.639599 4 C s
191 -3.343974 7 C pz 131 -3.175291 5 C px
Vector 74 Occ=0.000000D+00 E= 2.786403D-01
MO Center= -1.4D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.130890 4 C px 218 2.125778 8 C px
220 -1.760666 8 C pz 104 -1.741703 4 C pz
247 -1.483936 9 C px 249 1.206745 9 C pz
44 -1.030087 2 N px 276 -1.028234 10 N px
131 -0.982213 5 C px 46 0.926354 2 N pz
Vector 75 Occ=0.000000D+00 E= 2.800770D-01
MO Center= 8.0D-02, -2.5D-01, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.298118 8 C pz 249 -7.925375 9 C pz
218 7.557243 8 C px 247 -7.318397 9 C px
304 6.971207 11 O s 275 -6.177970 10 N s
104 6.083786 4 C pz 276 -5.652731 10 N px
278 -5.648859 10 N pz 159 5.429843 6 C s
Vector 76 Occ=0.000000D+00 E= 2.834710D-01
MO Center= -2.4D-01, 4.4D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.384316 5 C s 103 12.533179 4 C py
45 -9.936573 2 N py 275 -8.967139 10 N s
14 8.906790 1 O s 101 8.278331 4 C s
188 -8.156196 7 C s 248 -7.960014 9 C py
159 -7.743706 6 C s 43 -7.682132 2 N s
Vector 77 Occ=0.000000D+00 E= 2.904694D-01
MO Center= 1.1D-01, -3.6D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.474896 2 N s 133 -7.387176 5 C pz
131 -7.161008 5 C px 104 6.817191 4 C pz
72 -6.369123 3 O s 102 6.317380 4 C px
101 -6.020825 4 C s 159 5.591598 6 C s
130 -5.366611 5 C s 45 -4.631448 2 N py
Vector 78 Occ=0.000000D+00 E= 2.992609D-01
MO Center= -5.9D-01, 3.9D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.999066 11 O s 343 -5.684621 13 O s
276 -4.897815 10 N px 278 -4.911443 10 N pz
190 -3.265978 7 C py 219 3.183630 8 C py
277 -3.158204 10 N py 14 3.106655 1 O s
189 -2.982540 7 C px 43 -2.910607 2 N s
Vector 79 Occ=0.000000D+00 E= 3.078351D-01
MO Center= 2.7D-01, 2.6D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.706323 6 C s 130 -21.528110 5 C s
101 -17.245531 4 C s 43 16.864679 2 N s
188 16.416234 7 C s 162 -15.017357 6 C pz
275 -15.089145 10 N s 131 -14.537295 5 C px
133 -14.409272 5 C pz 160 -13.599800 6 C px
Vector 80 Occ=0.000000D+00 E= 3.098304D-01
MO Center= 1.4D-01, 1.1D+00, 4.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.617686 5 C px 162 2.402604 6 C pz
102 -1.872369 4 C px 160 -1.856082 6 C px
133 -1.818839 5 C pz 247 1.722703 9 C px
249 -1.692188 9 C pz 104 1.471216 4 C pz
218 -1.438053 8 C px 191 -1.299489 7 C pz
Vector 81 Occ=0.000000D+00 E= 3.175891D-01
MO Center= 7.6D-01, -3.4D-01, 8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.739664 10 N s 130 -14.465895 5 C s
219 12.287166 8 C py 162 -10.736259 6 C pz
188 10.255040 7 C s 160 -9.367869 6 C px
101 -9.203193 4 C s 304 -8.497351 11 O s
161 8.222240 6 C py 132 -7.329499 5 C py
Vector 82 Occ=0.000000D+00 E= 3.212442D-01
MO Center= -3.7D-01, 1.1D+00, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.329194 6 C s 130 -26.430085 5 C s
188 25.547685 7 C s 101 -20.152923 4 C s
133 -17.412172 5 C pz 131 -17.278400 5 C px
162 -16.478271 6 C pz 43 -14.953804 2 N s
160 -14.811529 6 C px 190 13.477302 7 C py
Vector 83 Occ=0.000000D+00 E= 3.269293D-01
MO Center= -3.1D-02, -3.4D-01, -2.5D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.899013 11 O px 189 -0.862646 7 C px
307 -0.851198 11 O pz 102 0.843020 4 C px
191 0.809066 7 C pz 104 -0.730292 4 C pz
15 -0.654030 1 O px 17 0.609792 1 O pz
160 0.541767 6 C px 344 -0.460751 13 O px
Vector 84 Occ=0.000000D+00 E= 3.378623D-01
MO Center= -3.9D-01, -8.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.593884 4 C px 104 -3.411676 4 C pz
218 -3.393712 8 C px 220 3.193855 8 C pz
189 1.797413 7 C px 191 -1.711581 7 C pz
133 1.665036 5 C pz 131 -1.516515 5 C px
44 -1.365008 2 N px 46 1.241330 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.403534D-01
MO Center= -2.8D-01, 1.5D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.821826 5 C s 43 -13.047877 2 N s
101 12.430941 4 C s 159 -12.164262 6 C s
190 -10.590971 7 C py 188 -9.347452 7 C s
162 9.230260 6 C pz 160 8.521652 6 C px
131 6.479243 5 C px 133 6.463120 5 C pz
Vector 86 Occ=0.000000D+00 E= 3.450040D-01
MO Center= 1.4D-01, 7.0D-01, 9.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.868056 5 C s 159 -45.522142 6 C s
188 -39.579815 7 C s 101 35.717571 4 C s
162 30.806736 6 C pz 131 30.527754 5 C px
133 30.145284 5 C pz 160 27.268493 6 C px
132 24.545023 5 C py 161 -19.393463 6 C py
Vector 87 Occ=0.000000D+00 E= 3.588458D-01
MO Center= 7.6D-01, -2.7D-01, 8.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.635796 5 C s 159 -14.660318 6 C s
188 -13.379426 7 C s 101 12.872043 4 C s
162 10.984554 6 C pz 133 10.027045 5 C pz
131 9.879821 5 C px 160 9.903395 6 C px
190 -9.738840 7 C py 275 -7.666911 10 N s
Vector 88 Occ=0.000000D+00 E= 3.709375D-01
MO Center= -5.1D-01, -3.6D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.812917 7 C px 191 -2.485726 7 C pz
160 -2.053098 6 C px 162 1.946704 6 C pz
247 -1.338891 9 C px 131 1.296135 5 C px
220 1.203571 8 C pz 133 -1.111855 5 C pz
73 1.087302 3 O px 218 -1.062775 8 C px
Vector 89 Occ=0.000000D+00 E= 3.721922D-01
MO Center= -6.3D-02, -4.0D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -6.880590 9 C pz 130 6.766397 5 C s
247 -6.430815 9 C px 43 -6.048754 2 N s
101 4.921551 4 C s 401 -4.870404 16 H s
304 4.802234 11 O s 278 -4.222219 10 N pz
276 -4.066546 10 N px 343 -3.380275 13 O s
Vector 90 Occ=0.000000D+00 E= 3.773283D-01
MO Center= 9.2D-02, -4.1D-02, 9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.925690 6 C pz 130 7.254705 5 C s
160 7.169174 6 C px 304 6.323956 11 O s
343 -5.800518 13 O s 189 -5.736991 7 C px
191 -5.665610 7 C pz 132 5.607965 5 C py
159 -5.552423 6 C s 277 -5.474568 10 N py
Vector 91 Occ=0.000000D+00 E= 3.810533D-01
MO Center= -3.6D-01, 3.7D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.056509 5 C s 159 -24.651626 6 C s
101 21.128018 4 C s 188 -18.259829 7 C s
131 16.577745 5 C px 133 16.169747 5 C pz
132 15.509737 5 C py 162 15.121484 6 C pz
160 13.371011 6 C px 190 -12.444895 7 C py
Vector 92 Occ=0.000000D+00 E= 3.886006D-01
MO Center= -6.8D-01, -4.7D-03, -7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.304014 9 C py 130 -5.839647 5 C s
401 5.800983 16 H s 247 4.961677 9 C px
249 4.472809 9 C pz 190 4.154978 7 C py
400 4.084250 16 H s 219 -4.043303 8 C py
155 -3.687607 6 C s 133 3.593330 5 C pz
Vector 93 Occ=0.000000D+00 E= 3.934819D-01
MO Center= 8.7D-01, -1.3D-01, 9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.585308 6 C s 130 20.901291 5 C s
101 17.067028 4 C s 188 -16.300668 7 C s
133 15.559449 5 C pz 131 15.207083 5 C px
162 12.086275 6 C pz 190 -11.941140 7 C py
160 10.812500 6 C px 103 8.675423 4 C py
Vector 94 Occ=0.000000D+00 E= 3.963211D-01
MO Center= 4.3D-01, -1.4D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.592188 10 N px 278 -2.543918 10 N pz
44 1.882679 2 N px 46 -1.778027 2 N pz
305 -1.525154 11 O px 307 1.431999 11 O pz
15 -1.245341 1 O px 17 1.166557 1 O pz
344 -0.978728 13 O px 189 -0.941554 7 C px
Vector 95 Occ=0.000000D+00 E= 4.017223D-01
MO Center= 1.1D-01, 6.6D-01, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.535672 6 C s 130 12.935976 5 C s
133 12.179484 5 C pz 101 11.431900 4 C s
131 11.429910 5 C px 190 -10.122844 7 C py
188 -9.418998 7 C s 162 7.712310 6 C pz
249 -7.062290 9 C pz 160 7.009192 6 C px
Vector 96 Occ=0.000000D+00 E= 4.073805D-01
MO Center= 1.5D-02, -9.7D-01, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.823832 8 C px 220 -6.524036 8 C pz
276 -5.289136 10 N px 278 5.020839 10 N pz
189 -3.611128 7 C px 191 3.479596 7 C pz
44 3.382155 2 N px 46 -3.155706 2 N pz
102 -2.389041 4 C px 104 2.152261 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.082894D-01
MO Center= -1.8D-01, 6.3D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.359087 5 C s 159 -22.216788 6 C s
188 -17.977764 7 C s 103 16.919966 4 C py
133 16.463582 5 C pz 101 16.031495 4 C s
131 15.388667 5 C px 45 -11.966561 2 N py
162 10.873037 6 C pz 190 -10.139357 7 C py
Vector 98 Occ=0.000000D+00 E= 4.218719D-01
MO Center= 2.9D-01, 4.8D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.865130 5 C s 277 -6.930113 10 N py
343 -6.673566 13 O s 159 -6.620379 6 C s
219 6.166093 8 C py 190 -6.118792 7 C py
45 -5.307961 2 N py 103 5.195222 4 C py
162 4.956613 6 C pz 275 4.853989 10 N s
Vector 99 Occ=0.000000D+00 E= 4.307097D-01
MO Center= 5.6D-02, 3.1D-01, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.020688 4 C px 104 -5.555879 4 C pz
189 -5.184124 7 C px 218 5.071345 8 C px
191 4.859435 7 C pz 220 -4.549986 8 C pz
44 -4.391355 2 N px 247 -4.306658 9 C px
46 4.173323 2 N pz 249 3.994895 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.317304D-01
MO Center= 5.2D-01, -1.1D+00, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.422015 5 C s 159 -12.581660 6 C s
101 10.232183 4 C s 190 -8.703815 7 C py
188 -8.255007 7 C s 131 7.834633 5 C px
133 7.785804 5 C pz 162 7.352834 6 C pz
132 7.069959 5 C py 160 6.719159 6 C px
Vector 101 Occ=0.000000D+00 E= 4.403029D-01
MO Center= -1.9D-01, -4.2D-02, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.903601 6 C s 103 -12.638733 4 C py
248 11.509953 9 C py 133 -11.429549 5 C pz
130 -11.158669 5 C s 131 -10.606533 5 C px
188 10.449950 7 C s 220 9.936961 8 C pz
101 -9.345613 4 C s 218 8.784989 8 C px
Vector 102 Occ=0.000000D+00 E= 4.481694D-01
MO Center= 9.1D-03, 7.5D-02, 4.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.929470 5 C s 159 -19.921814 6 C s
190 -16.541878 7 C py 101 15.603945 4 C s
131 14.033981 5 C px 133 14.015979 5 C pz
162 13.993768 6 C pz 188 -13.915908 7 C s
160 12.628165 6 C px 103 11.153526 4 C py
Vector 103 Occ=0.000000D+00 E= 4.569873D-01
MO Center= 4.1D-01, -1.4D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.222501 6 C s 130 -23.972950 5 C s
101 -20.187873 4 C s 188 19.905494 7 C s
132 -18.525989 5 C py 162 -17.177481 6 C pz
131 -16.082641 5 C px 133 -15.364070 5 C pz
160 -15.239015 6 C px 161 10.417666 6 C py
Vector 104 Occ=0.000000D+00 E= 4.619061D-01
MO Center= 5.7D-01, 1.0D+00, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 6.609329 7 C py 45 5.941888 2 N py
372 -5.868543 14 O s 103 -5.599830 4 C py
159 5.564466 6 C s 130 -4.976669 5 C s
43 4.118281 2 N s 14 -4.000226 1 O s
277 4.015577 10 N py 132 3.976903 5 C py
Vector 105 Occ=0.000000D+00 E= 4.659414D-01
MO Center= -1.8D-01, -9.6D-01, -9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.186703 10 N s 219 7.457408 8 C py
304 -7.221920 11 O s 277 -6.648383 10 N py
343 -5.500974 13 O s 213 5.460839 8 C s
248 -5.381312 9 C py 14 5.299719 1 O s
104 -5.221204 4 C pz 159 -5.230889 6 C s
Vector 106 Occ=0.000000D+00 E= 4.778358D-01
MO Center= -9.0D-01, 5.6D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.290231 6 C s 130 34.800868 5 C s
188 -29.303485 7 C s 133 27.274414 5 C pz
101 26.878951 4 C s 131 26.767503 5 C px
162 19.763884 6 C pz 160 17.577755 6 C px
190 -16.539872 7 C py 103 15.681639 4 C py
Vector 107 Occ=0.000000D+00 E= 4.977141D-01
MO Center= -5.3D-01, -5.6D-03, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.306249 2 N s 72 -8.044098 3 O s
159 -7.864472 6 C s 220 -7.100945 8 C pz
218 -6.217731 8 C px 249 6.038934 9 C pz
191 5.688458 7 C pz 278 5.604452 10 N pz
247 5.201491 9 C px 248 -5.192529 9 C py
Vector 108 Occ=0.000000D+00 E= 5.042528D-01
MO Center= -1.4D-01, 2.3D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.452121 2 N s 104 10.371340 4 C pz
102 9.319401 4 C px 14 -9.256147 1 O s
219 -9.206318 8 C py 248 8.201910 9 C py
46 -7.319878 2 N pz 44 -6.563544 2 N px
72 -6.493696 3 O s 278 -5.768178 10 N pz
Vector 109 Occ=0.000000D+00 E= 5.072348D-01
MO Center= -1.3D-01, -3.9D-01, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.069574 5 C s 159 -22.811533 6 C s
188 -22.862983 7 C s 133 20.415970 5 C pz
101 19.800009 4 C s 131 19.705978 5 C px
162 14.821604 6 C pz 160 13.074155 6 C px
190 -10.786453 7 C py 161 -9.682922 6 C py
Vector 110 Occ=0.000000D+00 E= 5.116276D-01
MO Center= 9.1D-01, 2.3D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.221967 10 N s 219 11.009468 8 C py
248 -7.367710 9 C py 372 -6.536620 14 O s
43 -6.355521 2 N s 72 5.496101 3 O s
220 -5.090950 8 C pz 304 -4.303291 11 O s
104 -3.990825 4 C pz 191 3.955178 7 C pz
Vector 111 Occ=0.000000D+00 E= 5.267148D-01
MO Center= -3.5D-01, 1.8D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.449954 6 C s 275 -17.125025 10 N s
130 -14.486262 5 C s 101 -12.122966 4 C s
43 11.983563 2 N s 188 11.519819 7 C s
343 10.192520 13 O s 133 -10.014019 5 C pz
131 -9.745370 5 C px 72 -6.756813 3 O s
Vector 112 Occ=0.000000D+00 E= 5.351321D-01
MO Center= 1.0D-01, -7.5D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.905695 10 N s 343 -11.063708 13 O s
43 -10.769594 2 N s 372 -10.070994 14 O s
219 9.087305 8 C py 304 -8.460473 11 O s
104 -7.943492 4 C pz 102 -7.127210 4 C px
322 7.074614 12 H s 242 6.409398 9 C s
Vector 113 Occ=0.000000D+00 E= 5.555364D-01
MO Center= 5.9D-01, 3.9D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.295143 6 C s 275 -16.245053 10 N s
130 -14.717282 5 C s 101 -10.797996 4 C s
188 10.426003 7 C s 184 10.134834 7 C s
131 -9.606407 5 C px 103 -9.556835 4 C py
133 -9.500735 5 C pz 162 -8.775390 6 C pz
Vector 114 Occ=0.000000D+00 E= 5.670849D-01
MO Center= -2.6D-01, 6.1D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.372273 2 N s 275 -11.210465 10 N s
188 -9.406656 7 C s 242 8.495000 9 C s
126 -7.650436 5 C s 130 7.368619 5 C s
72 -7.164298 3 O s 343 6.828799 13 O s
104 6.200005 4 C pz 102 6.108275 4 C px
Vector 115 Occ=0.000000D+00 E= 5.831756D-01
MO Center= -4.5D-01, 5.9D-02, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.327083 2 N s 275 21.346141 10 N s
130 -18.554162 5 C s 14 -17.656685 1 O s
101 -11.455357 4 C s 304 -11.147409 11 O s
188 10.638442 7 C s 159 9.953684 6 C s
133 -9.667252 5 C pz 190 9.581053 7 C py
Vector 116 Occ=0.000000D+00 E= 5.880438D-01
MO Center= -2.9D-01, 2.8D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.847322 3 O s 14 -7.972295 1 O s
45 7.993175 2 N py 155 5.608518 6 C s
43 -5.066221 2 N s 343 4.950890 13 O s
130 -4.329622 5 C s 159 4.233401 6 C s
188 3.406927 7 C s 242 3.417774 9 C s
Vector 117 Occ=0.000000D+00 E= 5.980025D-01
MO Center= -6.8D-01, 2.8D-01, -7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.995375 3 O s 159 -17.010212 6 C s
45 15.941775 2 N py 188 -14.761814 7 C s
43 -14.436518 2 N s 133 13.570938 5 C pz
131 13.439079 5 C px 101 12.591577 4 C s
130 11.004845 5 C s 14 -10.226740 1 O s
Vector 118 Occ=0.000000D+00 E= 6.173791D-01
MO Center= 8.1D-01, -1.3D+00, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.762492 11 O s 343 -26.423034 13 O s
130 23.083496 5 C s 159 -22.347898 6 C s
101 19.140178 4 C s 276 -19.006752 10 N px
278 -19.060424 10 N pz 162 18.123541 6 C pz
190 -17.281343 7 C py 131 16.327737 5 C px
Vector 119 Occ=0.000000D+00 E= 6.258801D-01
MO Center= 1.8D-01, 4.5D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.737126 4 C px 104 -1.647044 4 C pz
218 1.504864 8 C px 220 -1.410768 8 C pz
247 -1.238659 9 C px 249 1.227022 9 C pz
131 -0.907041 5 C px 133 0.748589 5 C pz
44 -0.734083 2 N px 46 0.695854 2 N pz
Vector 120 Occ=0.000000D+00 E= 6.360222D-01
MO Center= -3.4D-01, -6.0D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.320583 9 C px 102 2.194851 4 C px
249 2.033800 9 C pz 104 -1.937373 4 C pz
218 1.883955 8 C px 220 -1.664399 8 C pz
276 -1.183324 10 N px 44 -1.160733 2 N px
131 -1.144237 5 C px 133 1.098317 5 C pz
Vector 121 Occ=0.000000D+00 E= 6.390431D-01
MO Center= -6.3D-01, 8.7D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.687150 1 O s 45 -20.253668 2 N py
72 -15.179504 3 O s 304 -12.771248 11 O s
275 12.586531 10 N s 43 -10.733052 2 N s
249 10.103954 9 C pz 104 -9.092221 4 C pz
132 -9.076282 5 C py 219 8.973629 8 C py
Vector 122 Occ=0.000000D+00 E= 6.601340D-01
MO Center= -4.1D-01, -7.3D-02, -4.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.782654 5 C s 159 -10.170740 6 C s
97 9.956993 4 C s 43 -9.632771 2 N s
45 9.579267 2 N py 101 9.132839 4 C s
132 8.504643 5 C py 275 8.271303 10 N s
72 8.029683 3 O s 188 -7.963791 7 C s
Vector 123 Occ=0.000000D+00 E= 6.616935D-01
MO Center= -2.6D-01, 1.4D+00, -4.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.264586 2 N s 155 9.241750 6 C s
104 8.361107 4 C pz 102 7.761482 4 C px
97 -7.192170 4 C s 126 -6.455881 5 C s
72 -5.065614 3 O s 249 -4.557069 9 C pz
247 -4.097689 9 C px 220 3.919836 8 C pz
Vector 124 Occ=0.000000D+00 E= 6.648677D-01
MO Center= -2.5D-01, 1.6D+00, -4.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.963086 5 C px 133 -0.928044 5 C pz
127 -0.807626 5 C px 44 0.766804 2 N px
129 0.744403 5 C pz 46 -0.720780 2 N pz
104 0.717986 4 C pz 102 -0.604814 4 C px
100 0.489517 4 C pz 98 -0.464463 4 C px
Vector 125 Occ=0.000000D+00 E= 6.735907D-01
MO Center= 6.2D-01, 2.6D-03, 9.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.496442 10 N s 155 9.738204 6 C s
184 -8.555608 7 C s 213 -7.725508 8 C s
304 -7.367190 11 O s 219 5.939424 8 C py
220 -4.120355 8 C pz 218 -4.094739 8 C px
277 3.963118 10 N py 278 3.845661 10 N pz
Vector 126 Occ=0.000000D+00 E= 6.739148D-01
MO Center= 7.5D-01, 1.9D-01, 4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.933578 10 N s 155 5.384774 6 C s
184 -4.356050 7 C s 304 -4.189163 11 O s
213 -3.794407 8 C s 130 -2.883456 5 C s
220 -2.656599 8 C pz 276 2.640424 10 N px
249 2.525742 9 C pz 219 2.491528 8 C py
Vector 127 Occ=0.000000D+00 E= 6.744160D-01
MO Center= 5.8D-01, 7.9D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.245404 5 C s 159 -6.821394 6 C s
322 6.202991 12 H s 343 -5.963384 13 O s
45 -5.778725 2 N py 275 4.965898 10 N s
103 4.818213 4 C py 101 4.618036 4 C s
14 4.272536 1 O s 72 -3.811165 3 O s
Vector 128 Occ=0.000000D+00 E= 7.127891D-01
MO Center= 7.5D-01, 5.8D-01, 7.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.184168 7 C s 213 -11.649482 8 C s
159 -9.191451 6 C s 188 -8.232474 7 C s
133 7.809800 5 C pz 130 7.734427 5 C s
131 7.380366 5 C px 101 7.231197 4 C s
43 -5.681010 2 N s 126 -5.589046 5 C s
Vector 129 Occ=0.000000D+00 E= 7.215555D-01
MO Center= 4.8D-01, 6.0D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.778540 2 N px 46 -0.747224 2 N pz
98 -0.714495 4 C px 131 0.655276 5 C px
100 0.635674 4 C pz 133 -0.637504 5 C pz
160 -0.629724 6 C px 218 0.619391 8 C px
156 0.597395 6 C px 158 -0.548374 6 C pz
Vector 130 Occ=0.000000D+00 E= 7.298380D-01
MO Center= 6.2D-01, 9.9D-01, 5.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.292719 6 C s 130 23.000919 5 C s
101 17.489312 4 C s 188 -17.239449 7 C s
162 15.404566 6 C pz 160 13.827996 6 C px
131 12.938310 5 C px 133 12.628940 5 C pz
190 -12.156529 7 C py 132 11.969769 5 C py
Vector 131 Occ=0.000000D+00 E= 7.345585D-01
MO Center= 3.1D-01, 3.3D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.259936 8 C px 216 -1.161804 8 C pz
185 -0.835328 7 C px 276 -0.814796 10 N px
278 0.809348 10 N pz 187 0.770151 7 C pz
127 0.755792 5 C px 131 -0.727383 5 C px
129 -0.700516 5 C pz 133 0.590584 5 C pz
Vector 132 Occ=0.000000D+00 E= 7.487532D-01
MO Center= -2.1D-01, 3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.402239 4 C s 43 14.118649 2 N s
155 -12.011404 6 C s 242 10.875226 9 C s
126 10.696287 5 C s 213 -9.585251 8 C s
184 8.260564 7 C s 275 7.788132 10 N s
14 -5.554409 1 O s 130 -5.236380 5 C s
Vector 133 Occ=0.000000D+00 E= 7.564450D-01
MO Center= -1.3D-01, 1.1D+00, -2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.215902 4 C px 100 -1.156678 4 C pz
243 -0.844282 9 C px 245 0.798308 9 C pz
185 0.714972 7 C px 44 -0.697051 2 N px
187 -0.687398 7 C pz 46 0.675559 2 N pz
156 -0.632683 6 C px 189 -0.624102 7 C px
Vector 134 Occ=0.000000D+00 E= 7.735745D-01
MO Center= 2.4D-01, 3.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.134046 6 C s 130 17.180629 5 C s
101 13.692017 4 C s 133 13.564152 5 C pz
131 12.815768 5 C px 188 -12.496732 7 C s
103 11.041078 4 C py 190 -10.955791 7 C py
248 -9.894021 9 C py 162 9.219009 6 C pz
Vector 135 Occ=0.000000D+00 E= 7.891982D-01
MO Center= 2.5D-01, 7.7D-02, 2.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.554251 7 C s 372 -9.600442 14 O s
322 8.846798 12 H s 43 6.976689 2 N s
97 -6.521900 4 C s 126 5.817913 5 C s
104 5.135801 4 C pz 14 -4.967570 1 O s
102 4.462464 4 C px 213 4.427631 8 C s
Vector 136 Occ=0.000000D+00 E= 7.911710D-01
MO Center= -1.8D-01, 1.2D+00, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.364409 5 C s 132 12.170053 5 C py
97 -9.976360 4 C s 322 -9.908707 12 H s
130 7.633482 5 C s 372 6.996246 14 O s
162 6.855926 6 C pz 159 -6.820503 6 C s
160 6.106979 6 C px 390 -5.883984 15 H s
Vector 137 Occ=0.000000D+00 E= 7.991006D-01
MO Center= 1.9D-01, 8.3D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.536016 6 C pz 131 1.493654 5 C px
160 -1.450389 6 C px 156 1.362965 6 C px
185 -1.347441 7 C px 133 -1.275580 5 C pz
187 1.274316 7 C pz 158 -1.253756 6 C pz
189 1.226300 7 C px 127 -1.169420 5 C px
Vector 138 Occ=0.000000D+00 E= 8.055718D-01
MO Center= 1.1D-01, 7.5D-01, 3.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.777114 10 N px 184 -0.727490 7 C s
97 -0.664491 4 C s 213 0.608490 8 C s
156 0.560727 6 C px 247 0.558156 9 C px
189 0.530178 7 C px 160 -0.504536 6 C px
158 -0.501333 6 C pz 43 0.470574 2 N s
Vector 139 Occ=0.000000D+00 E= 8.073203D-01
MO Center= -2.7D-02, 4.9D-01, -6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.493370 7 C s 97 12.835524 4 C s
213 -12.063527 8 C s 155 -9.695534 6 C s
43 -8.657452 2 N s 275 8.360660 10 N s
343 -6.262322 13 O s 249 -6.170512 9 C pz
247 -5.454656 9 C px 271 -4.784028 10 N s
Vector 140 Occ=0.000000D+00 E= 8.488657D-01
MO Center= 3.1D-02, -5.0D-02, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.118314 7 C s 126 -7.021164 5 C s
155 -6.468729 6 C s 39 -6.406632 2 N s
271 6.199757 10 N s 275 -5.835013 10 N s
130 5.366911 5 C s 97 5.007400 4 C s
188 -4.117685 7 C s 248 -3.720498 9 C py
Vector 141 Occ=0.000000D+00 E= 8.553867D-01
MO Center= -5.3D-01, 9.8D-02, -5.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.238171 8 C s 39 8.674494 2 N s
130 8.404767 5 C s 275 -7.457736 10 N s
372 6.396182 14 O s 322 -6.312902 12 H s
101 6.001461 4 C s 242 -4.983656 9 C s
162 4.856143 6 C pz 184 -4.596151 7 C s
Vector 142 Occ=0.000000D+00 E= 8.608280D-01
MO Center= 3.0D-01, -5.4D-01, 3.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.530838 4 C s 271 9.204863 10 N s
43 -6.577874 2 N s 155 5.748351 6 C s
242 -4.742725 9 C s 244 -4.695467 9 C py
130 4.512834 5 C s 343 -4.125102 13 O s
372 -3.852899 14 O s 39 3.710881 2 N s
Vector 143 Occ=0.000000D+00 E= 8.851661D-01
MO Center= 1.7D-01, 1.6D+00, 4.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.372303 5 C s 155 -10.305796 6 C s
97 7.970118 4 C s 213 7.530496 8 C s
322 -6.637978 12 H s 242 -4.786648 9 C s
158 4.580397 6 C pz 43 -4.440648 2 N s
156 4.275751 6 C px 127 3.905640 5 C px
Vector 144 Occ=0.000000D+00 E= 8.895789D-01
MO Center= 7.1D-01, 2.6D-01, 7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.757689 8 C px 220 1.716140 8 C pz
189 1.608647 7 C px 191 -1.488305 7 C pz
276 1.448954 10 N px 278 -1.423356 10 N pz
160 -0.964390 6 C px 162 0.750187 6 C pz
127 -0.733619 5 C px 133 -0.656186 5 C pz
Vector 145 Occ=0.000000D+00 E= 8.932057D-01
MO Center= 1.2D-01, 3.5D-01, 8.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.397077 6 C s 126 -14.817565 5 C s
184 -13.766686 7 C s 242 9.967946 9 C s
213 5.572808 8 C s 215 4.862176 8 C py
185 4.250748 7 C px 187 4.126637 7 C pz
186 3.961779 7 C py 128 3.910441 5 C py
Vector 146 Occ=0.000000D+00 E= 8.986157D-01
MO Center= -1.5D-01, 4.8D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.028541 4 C px 104 -1.000937 4 C pz
44 -0.881099 2 N px 46 0.854116 2 N pz
40 0.643419 2 N px 42 -0.622349 2 N pz
156 0.520791 6 C px 127 -0.517268 5 C px
158 -0.517477 6 C pz 214 0.505666 8 C px
Vector 147 Occ=0.000000D+00 E= 9.190160D-01
MO Center= 6.4D-01, 2.1D-02, 6.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.868633 8 C pz 214 0.807500 8 C px
272 -0.588838 10 N px 187 0.571835 7 C pz
274 0.570224 10 N pz 185 -0.565362 7 C px
112 0.488814 4 C dxy 327 -0.449620 12 H px
115 -0.440760 4 C dyz 329 0.424901 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.237467D-01
MO Center= -2.1D-02, 2.2D-01, -3.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.399316 9 C s 97 -18.870637 4 C s
213 -18.344985 8 C s 155 -17.911477 6 C s
126 15.122490 5 C s 184 13.200820 7 C s
271 6.638989 10 N s 244 4.948806 9 C py
304 -4.859995 11 O s 39 4.301428 2 N s
Vector 149 Occ=0.000000D+00 E= 9.445442D-01
MO Center= 3.1D-01, -6.3D-01, 4.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.035451 8 C px 220 -1.898315 8 C pz
276 -1.603126 10 N px 278 1.584347 10 N pz
272 1.130915 10 N px 274 -1.116471 10 N pz
189 -0.896051 7 C px 249 0.875320 9 C pz
191 0.858143 7 C pz 247 -0.760099 9 C px
Vector 150 Occ=0.000000D+00 E= 9.473219D-01
MO Center= -4.7D-02, 7.2D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.467932 5 C s 97 -10.851319 4 C s
99 -10.186944 4 C py 130 8.636133 5 C s
159 -7.758179 6 C s 184 7.396450 7 C s
128 -6.744948 5 C py 101 6.579873 4 C s
188 -6.501689 7 C s 131 5.979850 5 C px
Vector 151 Occ=0.000000D+00 E= 9.675011D-01
MO Center= -6.7D-01, 6.5D-01, -7.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.739749 4 C px 44 1.661834 2 N px
104 1.606011 4 C pz 46 -1.534370 2 N pz
40 -1.214823 2 N px 42 1.130751 2 N pz
218 0.995321 8 C px 276 -0.959999 10 N px
220 -0.944102 8 C pz 278 0.918037 10 N pz
Vector 152 Occ=0.000000D+00 E= 9.685459D-01
MO Center= -1.7D-01, 5.1D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.396469 9 C s 213 -13.661788 8 C s
99 11.854888 4 C py 186 -9.639399 7 C py
184 8.386955 7 C s 215 -8.127627 8 C py
97 -6.734465 4 C s 244 5.866337 9 C py
129 4.374717 5 C pz 127 4.272097 5 C px
Vector 153 Occ=0.000000D+00 E= 9.812613D-01
MO Center= 5.7D-02, -3.4D-01, 9.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.734128 8 C px 220 -1.598254 8 C pz
102 -1.446431 4 C px 104 1.390004 4 C pz
276 -1.381099 10 N px 278 1.269621 10 N pz
44 1.215192 2 N px 46 -1.172481 2 N pz
272 0.970043 10 N px 274 -0.912486 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.006084D+00
MO Center= -3.2D-01, 3.5D-01, -3.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.853712 8 C s 242 -8.858855 9 C s
43 6.887344 2 N s 372 -6.253321 14 O s
184 6.001159 7 C s 72 -5.466645 3 O s
130 4.978903 5 C s 248 -4.726095 9 C py
187 4.311643 7 C pz 185 4.248956 7 C px
Vector 155 Occ=0.000000D+00 E= 1.029309D+00
MO Center= 6.6D-01, -3.5D-01, 7.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -12.740036 7 C py 155 11.604101 6 C s
275 8.194430 10 N s 215 -7.697706 8 C py
97 7.253946 4 C s 242 -6.992360 9 C s
214 -6.540857 8 C px 216 -6.202623 8 C pz
157 -6.082019 6 C py 128 5.609474 5 C py
Vector 156 Occ=0.000000D+00 E= 1.034635D+00
MO Center= 4.0D-01, 3.5D-01, 3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.260707 4 C s 39 6.053122 2 N s
275 5.544779 10 N s 155 -4.370818 6 C s
100 3.528988 4 C pz 190 3.504968 7 C py
98 3.247349 4 C px 186 3.066615 7 C py
159 2.963803 6 C s 322 2.839845 12 H s
Vector 157 Occ=0.000000D+00 E= 1.049385D+00
MO Center= 2.0D-01, -3.1D-01, 2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.611511 8 C s 271 -8.837271 10 N s
155 -8.655365 6 C s 186 7.482550 7 C py
130 7.061254 5 C s 372 6.657335 14 O s
39 -6.353928 2 N s 159 -5.957331 6 C s
97 5.905327 4 C s 216 5.897373 8 C pz
Vector 158 Occ=0.000000D+00 E= 1.063412D+00
MO Center= -2.2D-01, 2.3D-01, -2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.624087 8 C s 97 -7.917427 4 C s
43 -6.012010 2 N s 39 5.742839 2 N s
271 -5.369870 10 N s 372 -4.516354 14 O s
186 3.945741 7 C py 128 -3.626657 5 C py
275 3.405208 10 N s 130 -3.196245 5 C s
Vector 159 Occ=0.000000D+00 E= 1.109888D+00
MO Center= 1.7D-02, -3.6D-01, 5.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.480906 9 C px 98 -1.281403 4 C px
245 -1.119045 9 C pz 100 0.908974 4 C pz
129 -0.570595 5 C pz 216 0.523686 8 C pz
249 0.517721 9 C pz 405 -0.482818 16 H px
227 0.462130 8 C dxx 247 -0.445479 9 C px
Vector 160 Occ=0.000000D+00 E= 1.113021D+00
MO Center= 2.8D-01, 3.3D-01, 2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.442053 8 C s 184 -8.762293 7 C s
155 6.840496 6 C s 187 5.276058 7 C pz
185 4.705008 7 C px 99 3.666857 4 C py
245 -3.546286 9 C pz 243 -3.315153 9 C px
215 3.293932 8 C py 126 -3.164035 5 C s
Vector 161 Occ=0.000000D+00 E= 1.134491D+00
MO Center= -4.1D-01, 6.0D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.086274 5 C px 129 -0.985766 5 C pz
214 0.717516 8 C px 216 -0.685702 8 C pz
98 -0.662690 4 C px 115 0.503578 4 C dyz
112 -0.500015 4 C dxy 100 0.489906 4 C pz
395 -0.488863 15 H px 397 0.457421 15 H pz
Vector 162 Occ=0.000000D+00 E= 1.144653D+00
MO Center= -4.9D-02, 2.2D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.937391 5 C s 155 -12.987175 6 C s
97 -8.132572 4 C s 213 -7.838849 8 C s
100 -7.612471 4 C pz 98 -7.224797 4 C px
184 6.771909 7 C s 43 -5.617497 2 N s
242 5.375181 9 C s 39 -4.773908 2 N s
Vector 163 Occ=0.000000D+00 E= 1.158417D+00
MO Center= 2.3D-01, -3.9D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.929859 4 C px 243 -0.846092 9 C px
245 0.671215 9 C pz 405 0.629419 16 H px
199 0.624715 7 C dxy 202 -0.613015 7 C dyz
301 0.602685 11 O px 407 -0.596006 16 H pz
100 -0.564101 4 C pz 303 -0.559886 11 O pz
Vector 164 Occ=0.000000D+00 E= 1.165974D+00
MO Center= 8.7D-01, -8.8D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -16.873380 9 C s 155 16.569352 6 C s
184 -14.647507 7 C s 215 13.830555 8 C py
126 -11.121825 5 C s 97 10.864424 4 C s
213 8.942351 8 C s 244 -8.486532 9 C py
187 6.510658 7 C pz 372 -6.270351 14 O s
Vector 165 Occ=0.000000D+00 E= 1.173628D+00
MO Center= 3.4D-01, -7.1D-01, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.725533 10 N s 184 16.343225 7 C s
155 -14.669394 6 C s 159 13.474663 6 C s
242 13.162697 9 C s 215 -11.874288 8 C py
275 -10.276443 10 N s 130 -9.860660 5 C s
97 -9.358763 4 C s 126 8.758097 5 C s
Vector 166 Occ=0.000000D+00 E= 1.176413D+00
MO Center= -3.5D-01, -8.6D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.783524 13 O px 271 -0.689455 10 N s
342 -0.646126 13 O pz 11 0.594691 1 O px
184 0.589776 7 C s 69 -0.557494 3 O px
301 -0.544162 11 O px 159 0.529751 6 C s
13 -0.523972 1 O pz 344 -0.511380 13 O px
Vector 167 Occ=0.000000D+00 E= 1.185003D+00
MO Center= -8.6D-01, 1.5D-02, -9.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.656998 3 O px 71 0.630187 3 O pz
11 0.606108 1 O px 13 -0.582318 1 O pz
261 0.514639 9 C dzz 256 -0.483122 9 C dxx
15 -0.452682 1 O px 73 0.454104 3 O px
17 0.426088 1 O pz 199 0.427304 7 C dxy
Vector 168 Occ=0.000000D+00 E= 1.187192D+00
MO Center= 8.2D-02, 2.5D-01, 6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.241818 5 C s 39 15.364564 2 N s
155 13.273054 6 C s 242 -9.867267 9 C s
100 8.887694 4 C pz 98 8.255515 4 C px
213 7.960139 8 C s 129 -6.742437 5 C pz
127 -5.970519 5 C px 368 -4.392713 14 O s
Vector 169 Occ=0.000000D+00 E= 1.197463D+00
MO Center= -1.5D+00, 5.0D-01, -1.7D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.728918 6 C s 130 14.080958 5 C s
188 -12.614712 7 C s 101 11.245916 4 C s
133 11.180433 5 C pz 131 10.961512 5 C px
43 -9.044138 2 N s 162 8.131911 6 C pz
72 7.728756 3 O s 160 7.237148 6 C px
Vector 170 Occ=0.000000D+00 E= 1.205488D+00
MO Center= -5.6D-01, -6.6D-01, -5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.066045 8 C px 220 -1.047436 8 C pz
247 -0.932461 9 C px 249 0.905361 9 C pz
340 -0.817419 13 O px 276 -0.788060 10 N px
342 0.761643 13 O pz 278 0.731928 10 N pz
344 0.711184 13 O px 257 -0.698710 9 C dxy
Vector 171 Occ=0.000000D+00 E= 1.217852D+00
MO Center= -1.7D+00, 8.5D-01, -1.9D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.690847 2 N px 46 -1.582440 2 N pz
11 1.111780 1 O px 13 -1.081352 1 O pz
15 -1.079941 1 O px 17 1.040776 1 O pz
73 -0.846377 3 O px 69 0.820497 3 O px
71 -0.765046 3 O pz 75 0.762033 3 O pz
Vector 172 Occ=0.000000D+00 E= 1.217974D+00
MO Center= -5.5D-02, 2.0D-01, -8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.468249 4 C s 155 10.943640 6 C s
159 10.300644 6 C s 126 -8.934765 5 C s
130 -8.776698 5 C s 133 -7.720320 5 C pz
184 -7.597702 7 C s 131 -7.346378 5 C px
101 -7.063276 4 C s 188 6.998963 7 C s
Vector 173 Occ=0.000000D+00 E= 1.221808D+00
MO Center= 1.1D+00, -1.6D+00, 1.4D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.489734 10 N px 278 -1.387009 10 N pz
301 1.133338 11 O px 303 -1.055444 11 O pz
305 -1.000783 11 O px 307 0.929609 11 O pz
340 0.819561 13 O px 344 -0.789268 13 O px
342 -0.769586 13 O pz 346 0.746654 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.240944D+00
MO Center= 5.1D-01, -3.6D-01, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.573330 4 C s 213 9.192189 8 C s
242 -8.673275 9 C s 126 -8.437651 5 C s
275 8.147405 10 N s 343 -7.745982 13 O s
100 6.017914 4 C pz 98 5.920893 4 C px
188 5.529611 7 C s 128 5.501566 5 C py
Vector 175 Occ=0.000000D+00 E= 1.253603D+00
MO Center= -6.4D-02, -4.6D-01, -2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.539343 9 C s 72 10.851696 3 O s
43 -10.681305 2 N s 275 9.683268 10 N s
97 -9.227191 4 C s 155 -7.781929 6 C s
126 7.675207 5 C s 343 -7.632561 13 O s
45 5.958210 2 N py 100 -5.947934 4 C pz
Vector 176 Occ=0.000000D+00 E= 1.260478D+00
MO Center= -5.8D-02, -6.4D-01, -4.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.298303 9 C s 97 -16.456287 4 C s
155 -12.320417 6 C s 126 11.370412 5 C s
213 -8.878786 8 C s 100 -7.828243 4 C pz
244 7.707413 9 C py 343 7.676439 13 O s
304 -7.298202 11 O s 98 -7.215625 4 C px
Vector 177 Occ=0.000000D+00 E= 1.262644D+00
MO Center= 1.6D+00, 6.0D-01, 1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.216841 7 C px 191 -2.152392 7 C pz
218 -1.883588 8 C px 220 1.826602 8 C pz
369 1.528338 14 O px 371 -1.411840 14 O pz
373 -1.223148 14 O px 375 1.169865 14 O pz
102 -1.112692 4 C px 160 -1.010691 6 C px
Vector 178 Occ=0.000000D+00 E= 1.270094D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.261619 8 C s 155 14.778423 6 C s
184 -13.772712 7 C s 242 -13.666999 9 C s
215 9.005357 8 C py 126 -7.420813 5 C s
159 -6.592636 6 C s 130 6.268895 5 C s
244 -6.249296 9 C py 97 6.193738 4 C s
Vector 179 Occ=0.000000D+00 E= 1.277355D+00
MO Center= -4.6D-01, 6.8D-01, -5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.216320 4 C px 104 -1.138965 4 C pz
141 -0.912591 5 C dxy 44 -0.881845 2 N px
100 0.857389 4 C pz 98 -0.843189 4 C px
46 0.819414 2 N pz 144 0.820201 5 C dyz
40 0.797614 2 N px 247 -0.792815 9 C px
Vector 180 Occ=0.000000D+00 E= 1.282024D+00
MO Center= -5.7D-01, -7.1D-02, -6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.562672 1 O s 304 -13.644919 11 O s
43 -12.841628 2 N s 343 8.424693 13 O s
45 -7.652384 2 N py 39 -7.604435 2 N s
155 -7.490430 6 C s 97 6.788318 4 C s
276 6.547273 10 N px 278 6.567936 10 N pz
Vector 181 Occ=0.000000D+00 E= 1.297349D+00
MO Center= 5.1D-02, 1.7D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.003846 8 C s 184 -8.520777 7 C s
159 8.423329 6 C s 186 7.471805 7 C py
130 -6.825971 5 C s 155 -6.309745 6 C s
245 -6.268922 9 C pz 14 -6.181679 1 O s
343 6.106522 13 O s 243 -5.934770 9 C px
Vector 182 Occ=0.000000D+00 E= 1.306765D+00
MO Center= -1.8D-01, 4.1D-01, -2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.272606 9 C s 126 -8.732635 5 C s
72 -7.313195 3 O s 155 -6.959718 6 C s
184 -6.135827 7 C s 43 5.538374 2 N s
99 5.144876 4 C py 130 4.823408 5 C s
45 -4.439292 2 N py 343 -4.314361 13 O s
Vector 183 Occ=0.000000D+00 E= 1.317889D+00
MO Center= 1.3D-01, -3.9D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.892788 8 C px 220 -1.794628 8 C pz
189 -1.465646 7 C px 247 -1.449542 9 C px
102 1.422782 4 C px 191 1.398790 7 C pz
249 1.363817 9 C pz 104 -1.340924 4 C pz
214 -1.202432 8 C px 216 1.163404 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.322938D+00
MO Center= 4.4D-02, 3.5D-01, 1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.742014 9 C s 130 8.976262 5 C s
97 -8.704404 4 C s 14 7.386804 1 O s
159 -7.231702 6 C s 72 -7.192154 3 O s
213 -6.885562 8 C s 45 -6.825728 2 N py
244 6.795180 9 C py 343 -6.105653 13 O s
Vector 185 Occ=0.000000D+00 E= 1.338189D+00
MO Center= 1.6D-02, -4.4D-01, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 20.948407 9 C s 275 -17.028017 10 N s
97 -14.585499 4 C s 304 11.008121 11 O s
184 10.259712 7 C s 244 9.983793 9 C py
14 9.749594 1 O s 43 -8.944692 2 N s
99 8.649434 4 C py 271 -8.345162 10 N s
Vector 186 Occ=0.000000D+00 E= 1.346603D+00
MO Center= 2.1D-01, -4.1D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.107935 9 C s 343 9.551364 13 O s
43 -8.612632 2 N s 275 -8.592476 10 N s
215 -6.004447 8 C py 184 5.354568 7 C s
213 -5.330304 8 C s 10 -5.125830 1 O s
368 4.976509 14 O s 339 -4.616023 13 O s
Vector 187 Occ=0.000000D+00 E= 1.357156D+00
MO Center= 1.3D-01, -5.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.217843 2 N s 130 -14.124903 5 C s
184 13.811860 7 C s 159 13.180312 6 C s
304 -12.534698 11 O s 343 12.246760 13 O s
101 -11.429843 4 C s 72 -11.093214 3 O s
242 -11.129882 9 C s 131 -10.709397 5 C px
Vector 188 Occ=0.000000D+00 E= 1.383618D+00
MO Center= -1.5D-01, -2.9D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.415306 3 O s 14 -8.334472 1 O s
45 7.276893 2 N py 97 6.826188 4 C s
159 -6.560093 6 C s 244 -5.803932 9 C py
99 -5.008142 4 C py 271 4.746607 10 N s
101 4.717175 4 C s 242 -4.638948 9 C s
Vector 189 Occ=0.000000D+00 E= 1.394651D+00
MO Center= 2.2D-01, 7.9D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.072401 6 C dxx 174 -1.062435 6 C dzz
261 -0.796272 9 C dzz 257 -0.783976 9 C dxy
256 0.763820 9 C dxx 127 0.726743 5 C px
140 0.677170 5 C dxx 227 0.649020 8 C dxx
129 -0.641420 5 C pz 145 -0.641491 5 C dzz
Vector 190 Occ=0.000000D+00 E= 1.401926D+00
MO Center= 6.8D-01, -1.3D-01, 7.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.114268 10 N s 304 -11.568320 11 O s
130 -11.080057 5 C s 188 8.729100 7 C s
101 -8.558837 4 C s 213 -7.924843 8 C s
219 7.646768 8 C py 45 -7.426015 2 N py
159 7.013968 6 C s 99 6.882460 4 C py
Vector 191 Occ=0.000000D+00 E= 1.411208D+00
MO Center= -1.3D-01, -4.4D-01, -9.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.223245 10 N s 343 -6.639838 13 O s
339 6.316915 13 O s 97 -6.145439 4 C s
213 -5.497134 8 C s 242 5.036218 9 C s
159 -3.808615 6 C s 68 3.708256 3 O s
271 -3.331158 10 N s 126 3.060950 5 C s
Vector 192 Occ=0.000000D+00 E= 1.416194D+00
MO Center= -1.0D-01, 7.9D-01, -1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.994941 6 C s 242 -8.708878 9 C s
159 8.127206 6 C s 43 7.609712 2 N s
99 -7.275962 4 C py 126 -6.886154 5 C s
130 -6.869585 5 C s 72 -6.323407 3 O s
101 -6.327654 4 C s 133 -6.109836 5 C pz
Vector 193 Occ=0.000000D+00 E= 1.426581D+00
MO Center= -1.7D-01, -2.4D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.457114 1 O s 304 11.310496 11 O s
343 -10.828677 13 O s 300 -8.630387 11 O s
155 -8.129715 6 C s 45 -8.087016 2 N py
10 -6.866393 1 O s 72 -6.526116 3 O s
339 6.228430 13 O s 276 -5.668460 10 N px
Vector 194 Occ=0.000000D+00 E= 1.432588D+00
MO Center= 5.3D-02, 9.0D-01, -3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.434019 6 C dxy 173 -1.401804 6 C dyz
156 -1.225634 6 C px 158 1.131015 6 C pz
185 1.073987 7 C px 187 -0.960258 7 C pz
141 -0.943596 5 C dxy 144 0.793474 5 C dyz
260 0.770593 9 C dyz 127 0.718319 5 C px
Vector 195 Occ=0.000000D+00 E= 1.435406D+00
MO Center= -2.5D-01, 1.6D-01, -2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.720942 2 N s 184 10.756150 7 C s
159 8.858696 6 C s 304 8.790176 11 O s
104 7.813214 4 C pz 72 -7.407902 3 O s
14 -7.318837 1 O s 130 -7.350773 5 C s
68 7.196385 3 O s 133 -7.140995 5 C pz
Vector 196 Occ=0.000000D+00 E= 1.451005D+00
MO Center= -8.6D-01, -4.1D-03, -9.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.046116 3 O s 45 8.442356 2 N py
343 -8.199927 13 O s 126 -7.554140 5 C s
159 -7.167745 6 C s 68 -7.077045 3 O s
43 -6.834569 2 N s 275 6.475770 10 N s
184 6.289702 7 C s 101 6.226826 4 C s
Vector 197 Occ=0.000000D+00 E= 1.462048D+00
MO Center= -4.1D-01, 1.1D-01, -4.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.153982 9 C s 213 10.719526 8 C s
275 -9.673202 10 N s 14 -9.443888 1 O s
184 -8.688283 7 C s 304 7.820418 11 O s
10 7.697294 1 O s 45 7.200976 2 N py
126 -6.749746 5 C s 43 6.402973 2 N s
Vector 198 Occ=0.000000D+00 E= 1.464077D+00
MO Center= 1.3D-01, 7.1D-02, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -1.259068 4 C dyz 112 1.250536 4 C dxy
199 1.215269 7 C dxy 202 -1.115439 7 C dyz
242 0.988821 9 C s 231 -0.843110 8 C dyz
213 0.835533 8 C s 228 0.796894 8 C dxy
275 -0.721712 10 N s 232 -0.696814 8 C dzz
Vector 199 Occ=0.000000D+00 E= 1.481121D+00
MO Center= -2.7D-01, 5.4D-01, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.186918 6 C s 213 6.405194 8 C s
368 -5.675406 14 O s 130 -4.343446 5 C s
159 4.323745 6 C s 216 -4.261572 8 C pz
214 -3.899154 8 C px 188 3.712657 7 C s
187 3.538335 7 C pz 133 -3.508125 5 C pz
Vector 200 Occ=0.000000D+00 E= 1.499045D+00
MO Center= 1.0D-01, -3.3D-01, 1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.240363 8 C dxy 231 -1.075905 8 C dyz
141 -0.869045 5 C dxy 144 0.762820 5 C dyz
111 -0.593077 4 C dxx 272 0.587598 10 N px
276 -0.575509 10 N px 116 0.562191 4 C dzz
257 -0.550860 9 C dxy 260 0.530417 9 C dyz
Vector 201 Occ=0.000000D+00 E= 1.502922D+00
MO Center= 5.7D-02, -1.2D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.595494 4 C py 215 -9.605073 8 C py
126 -9.499711 5 C s 214 -9.387593 8 C px
184 9.200801 7 C s 216 -9.051250 8 C pz
245 -8.924529 9 C pz 186 -8.317781 7 C py
155 7.991204 6 C s 243 -7.799289 9 C px
Vector 202 Occ=0.000000D+00 E= 1.531218D+00
MO Center= 2.7D-01, 3.4D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.966226 4 C s 213 -19.497781 8 C s
126 -12.222653 5 C s 184 11.173324 7 C s
343 -6.246314 13 O s 300 -6.090393 11 O s
304 5.209531 11 O s 72 4.914456 3 O s
128 4.841864 5 C py 278 -4.443103 10 N pz
Vector 203 Occ=0.000000D+00 E= 1.536826D+00
MO Center= 3.8D-01, 9.3D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.901896 9 C s 99 13.977105 4 C py
159 7.155832 6 C s 126 -7.084062 5 C s
244 6.997350 9 C py 130 -6.783463 5 C s
127 6.410706 5 C px 129 6.327896 5 C pz
128 5.191641 5 C py 155 -4.609715 6 C s
Vector 204 Occ=0.000000D+00 E= 1.550447D+00
MO Center= 2.0D-01, 1.7D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 26.873360 9 C s 213 -20.333428 8 C s
97 -17.462980 4 C s 216 10.223859 8 C pz
214 9.957289 8 C px 155 8.292136 6 C s
243 7.622774 9 C px 245 7.523816 9 C pz
184 -7.200439 7 C s 244 6.145251 9 C py
Vector 205 Occ=0.000000D+00 E= 1.553575D+00
MO Center= 8.1D-02, 1.0D+00, -8.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 14.323863 4 C py 97 -10.882753 4 C s
242 10.620833 9 C s 215 -9.907820 8 C py
244 9.704352 9 C py 186 -8.666895 7 C py
245 -8.127313 9 C pz 155 7.653791 6 C s
184 -6.996672 7 C s 243 -6.754755 9 C px
Vector 206 Occ=0.000000D+00 E= 1.577107D+00
MO Center= 5.7D-01, -4.3D-02, 6.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.523989 9 C s 213 -14.132123 8 C s
126 -11.523762 5 C s 216 10.158596 8 C pz
271 -9.869958 10 N s 214 9.142134 8 C px
300 7.660570 11 O s 99 6.515926 4 C py
273 -5.978846 10 N py 368 5.519284 14 O s
Vector 207 Occ=0.000000D+00 E= 1.600099D+00
MO Center= 9.2D-01, 4.0D-01, 9.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.925894 4 C s 126 -12.887933 5 C s
184 11.357042 7 C s 242 -9.993244 9 C s
186 -8.232840 7 C py 215 -8.192155 8 C py
99 8.077070 4 C py 128 7.336768 5 C py
368 6.424086 14 O s 322 -6.198480 12 H s
Vector 208 Occ=0.000000D+00 E= 1.618879D+00
MO Center= 1.3D-01, 5.9D-01, 7.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.350946 8 C s 97 18.495147 4 C s
184 -13.430688 7 C s 242 -12.697963 9 C s
215 8.244954 8 C py 186 7.817314 7 C py
244 -7.592044 9 C py 39 -6.456354 2 N s
99 -5.887677 4 C py 155 5.670934 6 C s
Vector 209 Occ=0.000000D+00 E= 1.620289D+00
MO Center= -5.6D-01, 1.9D-01, -6.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.745222 8 C s 257 1.426244 9 C dxy
97 1.339364 4 C s 260 -1.298417 9 C dyz
184 -1.121808 7 C s 242 -1.050011 9 C s
111 -1.017624 4 C dxx 156 -0.899703 6 C px
185 0.897664 7 C px 141 -0.827588 5 C dxy
Vector 210 Occ=0.000000D+00 E= 1.632275D+00
MO Center= 3.5D-02, -9.7D-01, 1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.709985 4 C dyz 112 0.683462 4 C dxy
144 -0.668808 5 C dyz 141 0.660058 5 C dxy
261 0.534433 9 C dzz 256 -0.517209 9 C dxx
358 0.506914 13 O dzz 353 -0.489368 13 O dxx
318 0.459939 11 O dyz 315 -0.456445 11 O dxy
Vector 211 Occ=0.000000D+00 E= 1.644049D+00
MO Center= -1.4D+00, 2.4D-01, -1.5D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.649808 4 C dxy 115 -0.604951 4 C dyz
28 0.554293 1 O dyz 83 -0.548742 3 O dxy
25 -0.510927 1 O dxy 86 0.450457 3 O dyz
24 -0.442238 1 O dxx 29 0.390888 1 O dzz
140 0.380237 5 C dxx 87 -0.377107 3 O dzz
Vector 212 Occ=0.000000D+00 E= 1.652371D+00
MO Center= 1.7D-01, 1.0D+00, 8.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.392654 6 C s 184 -15.517962 7 C s
126 -14.740008 5 C s 97 10.381766 4 C s
159 -8.380691 6 C s 130 7.326078 5 C s
101 6.372852 4 C s 190 -5.942159 7 C py
103 5.389489 4 C py 133 5.229693 5 C pz
Vector 213 Occ=0.000000D+00 E= 1.662193D+00
MO Center= -2.3D-02, -1.3D-01, -1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.044704 9 C s 213 -21.800243 8 C s
184 20.660323 7 C s 97 -17.736337 4 C s
155 -16.221413 6 C s 126 13.871506 5 C s
275 6.967927 10 N s 100 -4.550042 4 C pz
215 -4.530550 8 C py 39 -4.413275 2 N s
Vector 214 Occ=0.000000D+00 E= 1.686857D+00
MO Center= -1.3D-01, 3.7D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.087699 5 C s 155 -16.268740 6 C s
242 9.804481 9 C s 216 8.931433 8 C pz
214 8.506497 8 C px 213 -8.247701 8 C s
245 7.526291 9 C pz 243 7.010639 9 C px
99 -6.260933 4 C py 186 6.224512 7 C py
Vector 215 Occ=0.000000D+00 E= 1.723318D+00
MO Center= -7.7D-01, 4.0D-01, -8.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.763544 2 N s 271 -6.252399 10 N s
100 5.134157 4 C pz 98 5.041328 4 C px
128 4.374470 5 C py 390 -3.761484 15 H s
215 -3.373889 8 C py 132 3.183384 5 C py
104 2.814068 4 C pz 368 2.816668 14 O s
Vector 216 Occ=0.000000D+00 E= 1.729531D+00
MO Center= 4.3D-01, -5.1D-01, 5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.197638 4 C dxy 199 -1.202740 7 C dxy
115 -1.151040 4 C dyz 202 1.120778 7 C dyz
232 0.980878 8 C dzz 227 -0.966568 8 C dxx
144 -0.956006 5 C dyz 141 0.871538 5 C dxy
170 -0.874660 6 C dxy 174 -0.837797 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.755524D+00
MO Center= -2.3D-02, 4.7D-01, -6.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.320228 7 C s 215 -6.972522 8 C py
159 5.693821 6 C s 128 5.241916 5 C py
99 4.975338 4 C py 133 -4.988473 5 C pz
186 -4.792506 7 C py 130 -4.620290 5 C s
131 -4.614611 5 C px 271 -4.479077 10 N s
Vector 218 Occ=0.000000D+00 E= 1.768946D+00
MO Center= -1.9D-01, 1.8D-01, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.550216 8 C s 159 4.575959 6 C s
184 -4.248945 7 C s 271 4.258927 10 N s
130 -3.984630 5 C s 188 3.689211 7 C s
39 -2.872657 2 N s 101 -2.792807 4 C s
215 2.803896 8 C py 133 -2.713690 5 C pz
Vector 219 Occ=0.000000D+00 E= 1.770651D+00
MO Center= 6.6D-01, -2.2D-01, 7.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.103363 9 C s 271 6.443047 10 N s
339 -5.525943 13 O s 213 -4.385148 8 C s
300 4.014920 11 O s 215 3.991816 8 C py
39 3.771443 2 N s 274 -3.724246 10 N pz
272 -3.705273 10 N px 214 3.517623 8 C px
Vector 220 Occ=0.000000D+00 E= 1.824089D+00
MO Center= -1.2D+00, 3.4D-01, -1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.157952 4 C dzz 111 1.127667 4 C dxx
257 -1.081888 9 C dxy 260 1.061669 9 C dyz
40 0.910470 2 N px 42 -0.847441 2 N pz
228 0.743752 8 C dxy 231 -0.671930 8 C dyz
141 0.632232 5 C dxy 53 0.602823 2 N dxx
Vector 221 Occ=0.000000D+00 E= 1.841741D+00
MO Center= 5.5D-01, -3.8D-01, 6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.326913 8 C dyz 228 -1.311405 8 C dxy
199 -1.279275 7 C dxy 202 1.231038 7 C dyz
112 1.219129 4 C dxy 115 -1.197928 4 C dyz
257 0.823393 9 C dxy 144 -0.808319 5 C dyz
141 0.755274 5 C dxy 261 0.756175 9 C dzz
Vector 222 Occ=0.000000D+00 E= 1.865364D+00
MO Center= -2.0D-01, 4.7D-01, -2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.088609 4 C s 271 -4.971949 10 N s
213 4.682000 8 C s 39 -4.551514 2 N s
389 3.774474 15 H s 186 3.689090 7 C py
42 -3.663063 2 N pz 273 -3.624445 10 N py
40 -3.311997 2 N px 99 -3.029918 4 C py
Vector 223 Occ=0.000000D+00 E= 1.894843D+00
MO Center= -1.7D-01, -2.0D-01, -1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.568540 7 C s 130 5.123412 5 C s
215 -5.092531 8 C py 159 -4.587483 6 C s
242 4.095971 9 C s 271 -4.015655 10 N s
101 3.938637 4 C s 273 -3.944343 10 N py
188 -3.859468 7 C s 131 3.046262 5 C px
Vector 224 Occ=0.000000D+00 E= 1.916482D+00
MO Center= -3.6D-01, 1.5D-01, -4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.221118 2 N s 100 6.358693 4 C pz
216 6.081435 8 C pz 273 -5.720160 10 N py
98 5.670440 4 C px 271 -5.634254 10 N s
214 5.267339 8 C px 126 -5.229714 5 C s
186 5.216970 7 C py 215 -5.014464 8 C py
Vector 225 Occ=0.000000D+00 E= 1.973714D+00
MO Center= 2.5D-01, 7.4D-02, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.180902 8 C py 186 8.728733 7 C py
99 -6.200669 4 C py 214 4.938803 8 C px
97 -4.536424 4 C s 128 -4.458662 5 C py
130 4.426460 5 C s 216 4.370982 8 C pz
158 -4.099043 6 C pz 274 -4.056831 10 N pz
Vector 226 Occ=0.000000D+00 E= 1.995006D+00
MO Center= -1.1D+00, 7.0D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.682389 10 N s 99 6.553717 4 C py
41 -5.702802 2 N py 126 -5.079134 5 C s
39 4.562693 2 N s 68 -4.278079 3 O s
186 -3.641850 7 C py 213 -3.652942 8 C s
216 -3.638017 8 C pz 273 3.629978 10 N py
Vector 227 Occ=0.000000D+00 E= 2.020700D+00
MO Center= -1.1D+00, -6.7D-02, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.445376 2 N s 242 -10.679247 9 C s
271 6.290247 10 N s 43 -4.906076 2 N s
216 -4.680783 8 C pz 214 -4.585466 8 C px
41 4.307855 2 N py 99 -4.155591 4 C py
155 4.145829 6 C s 10 -3.933305 1 O s
Vector 228 Occ=0.000000D+00 E= 2.038314D+00
MO Center= 4.7D-01, -1.1D-01, 5.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.790588 9 C s 99 8.775302 4 C py
97 -6.063490 4 C s 213 -6.048410 8 C s
216 5.930969 8 C pz 214 5.356784 8 C px
244 5.380266 9 C py 41 -4.625908 2 N py
273 -4.627692 10 N py 322 -3.716132 12 H s
Vector 229 Occ=0.000000D+00 E= 2.054099D+00
MO Center= -2.1D-01, -3.6D-01, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.775686 10 N s 39 -12.442682 2 N s
242 10.788457 9 C s 213 -7.690128 8 C s
215 6.298336 8 C py 100 -5.944944 4 C pz
98 -5.607646 4 C px 245 4.806660 9 C pz
243 4.588004 9 C px 214 3.786158 8 C px
Vector 230 Occ=0.000000D+00 E= 2.060969D+00
MO Center= 1.6D+00, -7.9D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.216868 14 O dxy 386 -1.193205 14 O dyz
199 -0.908867 7 C dxy 202 0.832998 7 C dyz
369 -0.657989 14 O px 371 0.644236 14 O pz
272 0.590850 10 N px 327 0.583187 12 H px
357 0.568399 13 O dyz 271 -0.565546 10 N s
Vector 231 Occ=0.000000D+00 E= 2.074475D+00
MO Center= -3.4D-02, -3.9D-01, 3.6D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.512957 9 C s 271 -11.637111 10 N s
39 11.372299 2 N s 97 -8.140085 4 C s
99 6.197696 4 C py 244 5.821664 9 C py
216 5.681385 8 C pz 214 4.909699 8 C px
215 -4.723583 8 C py 159 3.970599 6 C s
Vector 232 Occ=0.000000D+00 E= 2.085203D+00
MO Center= 1.6D+00, 1.0D-03, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.942672 7 C dxx 203 -0.916572 7 C dzz
387 -0.864658 14 O dzz 382 0.819632 14 O dxx
276 -0.698477 10 N px 218 0.656265 8 C px
228 0.640137 8 C dxy 231 -0.632041 8 C dyz
278 0.632015 10 N pz 220 -0.596807 8 C pz
Vector 233 Occ=0.000000D+00 E= 2.121304D+00
MO Center= -6.1D-01, 2.9D-01, -6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.753054 10 N s 215 6.471532 8 C py
213 4.537176 8 C s 184 -4.249429 7 C s
242 -4.163066 9 C s 99 -3.325328 4 C py
273 2.716876 10 N py 187 2.679160 7 C pz
126 2.637379 5 C s 185 2.602319 7 C px
Vector 234 Occ=0.000000D+00 E= 2.163911D+00
MO Center= 1.7D-01, 5.3D-02, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.093023 10 N s 184 -4.380907 7 C s
209 -4.304967 8 C s 201 4.212759 7 C dyy
238 4.071796 9 C s 114 -3.921720 4 C dyy
130 3.815304 5 C s 144 3.322268 5 C dyz
141 3.124972 5 C dxy 258 2.970429 9 C dxz
Vector 235 Occ=0.000000D+00 E= 2.186303D+00
MO Center= -2.4D-01, 6.3D-01, -3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.131975 9 C s 39 -4.945355 2 N s
99 4.262243 4 C py 271 3.610317 10 N s
155 -3.422693 6 C s 130 -3.309471 5 C s
201 2.936650 7 C dyy 129 2.733955 5 C pz
159 2.717130 6 C s 100 -2.672930 4 C pz
Vector 236 Occ=0.000000D+00 E= 2.211511D+00
MO Center= -1.7D+00, 4.0D-01, -1.9D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.041359 1 O dxy 83 -1.039199 3 O dxy
86 0.990780 3 O dyz 28 -0.963553 1 O dyz
53 -0.912068 2 N dxx 58 0.916428 2 N dzz
102 0.671659 4 C px 44 -0.647137 2 N px
40 0.629371 2 N px 104 -0.627622 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.236440D+00
MO Center= 8.6D-01, -1.1D+00, 1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.208253 8 C dxy 286 1.206426 10 N dxy
231 -1.060314 8 C dyz 289 -1.057848 10 N dyz
198 0.876091 7 C dxx 203 -0.823905 7 C dzz
314 -0.617183 11 O dxx 290 0.579460 10 N dzz
260 0.569651 9 C dyz 257 -0.565177 9 C dxy
Vector 238 Occ=0.000000D+00 E= 2.248018D+00
MO Center= 1.2D+00, -5.1D-01, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.732784 10 N s 215 4.887653 8 C py
372 -4.436680 14 O s 322 3.026979 12 H s
213 -2.994964 8 C s 321 -2.902801 12 H s
185 2.352027 7 C px 187 2.351738 7 C pz
275 2.291029 10 N s 242 2.260562 9 C s
Vector 239 Occ=0.000000D+00 E= 2.295583D+00
MO Center= -3.2D-01, 3.6D-01, -3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.752086 16 H s 113 7.117899 4 C dxz
259 -6.742699 9 C dyy 257 -5.773479 9 C dxy
43 5.444593 2 N s 260 -5.017943 9 C dyz
184 -4.956014 7 C s 116 4.888596 4 C dzz
242 4.528903 9 C s 97 -4.409878 4 C s
Vector 240 Occ=0.000000D+00 E= 2.351593D+00
MO Center= -3.0D-01, -8.3D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.242504 2 N dxy 57 -1.182181 2 N dyz
354 0.859853 13 O dxy 357 -0.848944 13 O dyz
285 0.828408 10 N dxx 289 -0.809420 10 N dyz
290 -0.771865 10 N dzz 286 0.706506 10 N dxy
86 -0.644279 3 O dyz 83 0.615349 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.373151D+00
MO Center= 1.5D-02, 3.1D-01, -1.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -5.329467 10 N s 39 5.231348 2 N s
231 -3.832575 8 C dyz 399 3.281863 16 H s
228 -3.173944 8 C dxy 200 -3.120244 7 C dxz
230 2.877899 8 C dyy 273 -2.805145 10 N py
126 -2.616464 5 C s 257 -2.564378 9 C dxy
Vector 242 Occ=0.000000D+00 E= 2.397194D+00
MO Center= -5.5D-01, -3.0D-01, -5.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.471624 2 N dxy 57 -1.379493 2 N dyz
112 -1.039206 4 C dxy 115 0.980378 4 C dyz
199 0.809522 7 C dxy 202 -0.795929 7 C dyz
285 -0.795245 10 N dxx 290 0.763760 10 N dzz
25 0.717971 1 O dxy 354 -0.706056 13 O dxy
Vector 243 Occ=0.000000D+00 E= 2.441648D+00
MO Center= 1.2D+00, -7.0D-01, 1.4D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.683674 10 N s 368 -4.886969 14 O s
184 4.421701 7 C s 39 4.128962 2 N s
275 3.762743 10 N s 288 -3.561887 10 N dyy
242 -3.518668 9 C s 304 -3.499662 11 O s
155 3.411329 6 C s 230 3.420275 8 C dyy
Vector 244 Occ=0.000000D+00 E= 2.483217D+00
MO Center= -1.7D-02, 2.5D-01, -4.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.377231 14 O s 39 -5.285168 2 N s
43 -3.496612 2 N s 122 3.220371 5 C s
186 3.076737 7 C py 200 -3.020489 7 C dxz
114 -3.002488 4 C dyy 230 2.957472 8 C dyy
216 2.909651 8 C pz 214 2.807333 8 C px
Vector 245 Occ=0.000000D+00 E= 2.552278D+00
MO Center= 1.2D+00, -1.1D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.068490 11 O s 213 3.388423 8 C s
231 3.211566 8 C dyz 372 -3.138482 14 O s
228 3.046574 8 C dxy 39 2.868307 2 N s
321 -2.702550 12 H s 130 -2.656626 5 C s
260 2.572618 9 C dyz 215 2.517709 8 C py
Vector 246 Occ=0.000000D+00 E= 2.607090D+00
MO Center= 9.2D-01, -2.4D-01, 1.0D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 10.074457 14 O s 271 4.327793 10 N s
39 4.099145 2 N s 321 -4.058043 12 H s
97 3.556285 4 C s 244 -3.427939 9 C py
201 -3.235583 7 C dyy 180 -2.999335 7 C s
300 -2.938261 11 O s 187 -2.476881 7 C pz
Vector 247 Occ=0.000000D+00 E= 2.618603D+00
MO Center= 3.3D-01, -3.6D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.454175 14 O s 300 5.219100 11 O s
275 4.728480 10 N s 10 4.379201 1 O s
39 -3.560190 2 N s 155 -3.114324 6 C s
271 -3.083077 10 N s 201 -2.858874 7 C dyy
339 2.826221 13 O s 180 -2.644213 7 C s
Vector 248 Occ=0.000000D+00 E= 2.641520D+00
MO Center= -1.0D+00, 6.5D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.970812 2 N s 68 -6.081140 3 O s
10 -5.714139 1 O s 43 -5.270203 2 N s
300 4.543968 11 O s 271 -3.550924 10 N s
70 -3.028420 3 O py 275 2.939904 10 N s
12 2.879086 1 O py 242 2.453674 9 C s
Vector 249 Occ=0.000000D+00 E= 2.664219D+00
MO Center= 3.3D-01, -1.6D+00, 5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.188680 13 O s 242 -4.666314 9 C s
273 4.672302 10 N py 216 -4.373657 8 C pz
214 -4.143902 8 C px 341 3.658207 13 O py
272 3.363048 10 N px 300 -3.185654 11 O s
322 3.162064 12 H s 274 3.136496 10 N pz
Vector 250 Occ=0.000000D+00 E= 2.670703D+00
MO Center= -9.6D-01, 9.1D-02, -1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.666003 2 N py 68 7.492716 3 O s
10 -6.578180 1 O s 99 -6.602757 4 C py
242 -4.375043 9 C s 215 3.960620 8 C py
275 3.411144 10 N s 130 -3.385764 5 C s
300 3.232815 11 O s 372 -2.983487 14 O s
Vector 251 Occ=0.000000D+00 E= 2.725258D+00
MO Center= -4.8D-02, -6.4D-01, 1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.401753 9 C s 339 -7.076578 13 O s
300 6.452473 11 O s 184 -5.913309 7 C s
214 5.606992 8 C px 216 5.517770 8 C pz
272 -5.300664 10 N px 274 -5.291899 10 N pz
215 4.687905 8 C py 41 -4.217498 2 N py
Vector 252 Occ=0.000000D+00 E= 2.740970D+00
MO Center= 1.4D-01, 5.9D-01, 9.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.483267 9 C px 210 0.476656 8 C px
181 0.453135 7 C px 94 0.440159 4 C px
183 -0.428421 7 C pz 212 -0.420056 8 C pz
235 -0.408009 9 C px 96 -0.402221 4 C pz
206 -0.402367 8 C px 241 -0.404039 9 C pz
Vector 253 Occ=0.000000D+00 E= 2.760949D+00
MO Center= -1.9D-01, 4.5D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.452619 10 N s 41 -4.028536 2 N py
115 -3.984085 4 C dyz 112 -3.799315 4 C dxy
68 -3.626573 3 O s 399 3.515277 16 H s
10 2.913872 1 O s 130 -2.817594 5 C s
343 -2.695376 13 O s 188 2.649141 7 C s
Vector 254 Occ=0.000000D+00 E= 2.841504D+00
MO Center= -1.7D+00, 3.9D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.473607 2 N s 39 4.993525 2 N s
213 4.506325 8 C s 126 -4.065000 5 C s
114 -3.689552 4 C dyy 14 -3.569608 1 O s
72 -3.421712 3 O s 155 3.326869 6 C s
245 -3.122258 9 C pz 271 -3.082752 10 N s
Vector 255 Occ=0.000000D+00 E= 2.877731D+00
MO Center= 1.2D+00, -1.2D+00, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.699138 14 O s 271 -7.686747 10 N s
242 5.217119 9 C s 275 -5.015624 10 N s
155 -4.900620 6 C s 321 -3.853189 12 H s
184 3.778597 7 C s 304 3.668132 11 O s
186 3.631739 7 C py 97 -3.417758 4 C s
Vector 256 Occ=0.000000D+00 E= 2.881129D+00
MO Center= 4.2D-01, -1.7D-01, 4.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.349495 9 C s 322 2.872986 12 H s
399 -2.609769 16 H s 126 -2.538086 5 C s
259 2.446075 9 C dyy 159 2.375448 6 C s
229 -2.336329 8 C dxz 257 2.332521 9 C dxy
115 2.315557 4 C dyz 228 2.196693 8 C dxy
Vector 257 Occ=0.000000D+00 E= 2.953048D+00
MO Center= -1.6D-01, 1.7D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.875317 4 C px 210 -0.872472 8 C px
96 -0.824765 4 C pz 212 0.821318 8 C pz
90 -0.620529 4 C px 206 0.615212 8 C px
92 0.583984 4 C pz 208 -0.578314 8 C pz
123 0.407664 5 C px 125 -0.379774 5 C pz
Vector 258 Occ=0.000000D+00 E= 2.953819D+00
MO Center= -1.6D-01, 1.4D+00, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.970387 5 C px 125 -0.913461 5 C pz
119 -0.716938 5 C px 121 0.674704 5 C pz
112 -0.566032 4 C dxy 115 0.520313 4 C dyz
94 -0.462582 4 C px 181 -0.445574 7 C px
96 0.434002 4 C pz 183 0.420321 7 C pz
Vector 259 Occ=0.000000D+00 E= 2.982779D+00
MO Center= 5.6D-01, 3.1D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.966319 7 C px 183 -0.913266 7 C pz
239 -0.694713 9 C px 177 -0.680813 7 C px
241 0.650986 9 C pz 179 0.641629 7 C pz
235 0.486919 9 C px 237 -0.458236 9 C pz
227 -0.426828 8 C dxx 232 0.414458 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.993469D+00
MO Center= 2.3D-01, 6.7D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.804394 6 C px 154 -0.755736 6 C pz
239 0.661986 9 C px 210 -0.632974 8 C px
241 -0.623372 9 C pz 148 -0.596198 6 C px
212 0.593002 8 C pz 150 0.560832 6 C pz
94 -0.466165 4 C px 235 -0.462705 9 C px
Vector 261 Occ=0.000000D+00 E= 3.031367D+00
MO Center= 1.6D+00, -3.8D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.430054 10 N s 322 -3.405892 12 H s
184 2.909895 7 C s 300 -2.737134 11 O s
368 2.502912 14 O s 159 -2.274298 6 C s
219 2.275838 8 C py 321 1.996486 12 H s
339 1.797985 13 O s 220 -1.663537 8 C pz
Vector 262 Occ=0.000000D+00 E= 3.133336D+00
MO Center= -3.7D-01, 9.5D-01, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.421355 8 C s 126 5.314565 5 C s
389 4.927168 15 H s 215 4.269285 8 C py
242 -4.254459 9 C s 244 -4.155821 9 C py
399 -4.134512 16 H s 128 -3.933721 5 C py
343 3.793385 13 O s 122 -3.329499 5 C s
Vector 263 Occ=0.000000D+00 E= 3.166908D+00
MO Center= 2.3D-01, 6.1D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.748513 2 N py 72 3.761633 3 O s
213 2.819764 8 C s 242 -2.761382 9 C s
14 -2.283310 1 O s 343 -1.930349 13 O s
249 -1.908760 9 C pz 278 -1.719220 10 N pz
276 -1.705582 10 N px 43 -1.676510 2 N s
Vector 264 Occ=0.000000D+00 E= 3.200744D+00
MO Center= 8.2D-02, 6.7D-01, 2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.597153 9 C dxy 260 -0.584931 9 C dyz
181 0.552141 7 C px 152 -0.544228 6 C px
218 -0.532388 8 C px 102 -0.520022 4 C px
183 -0.521645 7 C pz 154 0.515056 6 C pz
123 0.504327 5 C px 220 0.502142 8 C pz
Vector 265 Occ=0.000000D+00 E= 3.216665D+00
MO Center= 1.2D-01, 6.0D-01, 6.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.547211 4 C dxy 109 -0.517504 4 C dyz
193 0.507842 7 C dxy 196 -0.471533 7 C dyz
112 -0.462755 4 C dxy 115 0.426448 4 C dyz
255 -0.409968 9 C dzz 250 0.384931 9 C dxx
221 -0.375936 8 C dxx 226 0.364668 8 C dzz
Vector 266 Occ=0.000000D+00 E= 3.264318D+00
MO Center= 2.6D-01, 8.9D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.552400 6 C px 154 -0.512625 6 C pz
98 -0.400120 4 C px 164 0.397963 6 C dxy
167 -0.393528 6 C dyz 254 0.394533 9 C dyz
148 -0.388259 6 C px 135 0.380239 5 C dxy
150 0.360075 6 C pz 170 -0.358751 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.266422D+00
MO Center= -3.7D-01, 3.1D-01, -4.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.478687 9 C s 213 -6.583504 8 C s
126 6.220081 5 C s 97 -5.841778 4 C s
43 5.430537 2 N s 184 5.300104 7 C s
72 -3.764739 3 O s 343 -3.433726 13 O s
244 3.387438 9 C py 215 -3.063755 8 C py
Vector 268 Occ=0.000000D+00 E= 3.317898D+00
MO Center= 6.7D-01, -1.2D+00, 8.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.949186 10 N s 304 -8.082770 11 O s
300 7.088947 11 O s 213 5.586727 8 C s
72 4.823784 3 O s 159 -4.695009 6 C s
339 4.476656 13 O s 68 -3.863615 3 O s
368 -3.739866 14 O s 242 -3.447136 9 C s
Vector 269 Occ=0.000000D+00 E= 3.360704D+00
MO Center= -1.7D-01, -2.0D-02, -1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.477580 2 N s 242 -10.047675 9 C s
14 -7.067986 1 O s 343 6.435093 13 O s
213 6.302319 8 C s 368 -5.824749 14 O s
97 5.535001 4 C s 10 4.668169 1 O s
68 4.647289 3 O s 159 4.647614 6 C s
Vector 270 Occ=0.000000D+00 E= 3.382775D+00
MO Center= -1.4D+00, 7.9D-01, -1.6D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.554623 1 O s 10 -10.037715 1 O s
72 -10.070358 3 O s 45 -8.787339 2 N py
68 7.983142 3 O s 242 -4.027126 9 C s
213 3.943169 8 C s 368 -3.774514 14 O s
99 -2.894454 4 C py 126 2.797947 5 C s
Vector 271 Occ=0.000000D+00 E= 3.393559D+00
MO Center= 1.1D+00, -1.1D+00, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.216316 11 O s 300 -12.096641 11 O s
343 -9.962058 13 O s 339 7.196700 13 O s
278 -7.048473 10 N pz 276 -6.969437 10 N px
72 5.565838 3 O s 14 -5.502440 1 O s
368 -5.355201 14 O s 45 5.196573 2 N py
Vector 272 Occ=0.000000D+00 E= 3.411919D+00
MO Center= -5.2D-01, -3.7D-01, -5.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.832186 3 O s 43 7.642247 2 N s
343 -7.611347 13 O s 68 6.216666 3 O s
339 5.831572 13 O s 275 4.781745 10 N s
97 4.455821 4 C s 368 3.949389 14 O s
188 3.323827 7 C s 45 -2.857494 2 N py
Vector 273 Occ=0.000000D+00 E= 3.423274D+00
MO Center= -2.4D-01, 2.3D-01, -2.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.152344 9 C s 343 6.763063 13 O s
159 6.607470 6 C s 130 -6.092452 5 C s
339 -6.021093 13 O s 275 -5.619053 10 N s
101 -4.339260 4 C s 133 -3.506339 5 C pz
131 -3.487777 5 C px 190 3.473706 7 C py
Vector 274 Occ=0.000000D+00 E= 3.437647D+00
MO Center= -4.7D-02, 5.6D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.867030 9 C s 130 3.752102 5 C s
39 -3.670898 2 N s 159 -3.423768 6 C s
133 3.395317 5 C pz 97 -3.286878 4 C s
131 3.244852 5 C px 188 -3.197414 7 C s
343 2.945184 13 O s 101 2.787969 4 C s
Vector 275 Occ=0.000000D+00 E= 3.441784D+00
MO Center= -1.6D-01, 6.8D-01, -2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.738630 9 C dxy 112 0.731241 4 C dxy
254 -0.732058 9 C dyz 135 0.605078 5 C dxy
115 -0.600787 4 C dyz 260 0.540824 9 C dyz
257 -0.537219 9 C dxy 138 -0.512502 5 C dyz
106 -0.498451 4 C dxy 140 0.455174 5 C dxx
Vector 276 Occ=0.000000D+00 E= 3.461185D+00
MO Center= -9.7D-02, 7.0D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.280476 4 C s 43 -4.486385 2 N s
126 -4.338112 5 C s 242 -3.979566 9 C s
159 -3.938335 6 C s 130 3.691351 5 C s
72 3.187368 3 O s 93 -3.188754 4 C s
101 3.063239 4 C s 389 -3.036489 15 H s
Vector 277 Occ=0.000000D+00 E= 3.475217D+00
MO Center= 3.1D-01, 8.7D-01, 2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.778415 7 C dxy 196 -0.731902 7 C dyz
199 -0.659430 7 C dxy 202 0.613790 7 C dyz
167 0.523377 6 C dyz 164 -0.515562 6 C dxy
214 -0.479862 8 C px 243 0.480379 9 C px
216 0.450866 8 C pz 245 -0.441488 9 C pz
Vector 278 Occ=0.000000D+00 E= 3.498015D+00
MO Center= 3.8D-01, 6.0D-01, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.943635 2 N s 97 -0.744897 4 C s
187 -0.588369 7 C pz 133 -0.565625 5 C pz
104 0.548288 4 C pz 197 0.545339 7 C dzz
368 0.527909 14 O s 130 -0.523023 5 C s
159 0.520835 6 C s 203 -0.522527 7 C dzz
Vector 279 Occ=0.000000D+00 E= 3.500283D+00
MO Center= 6.8D-03, 9.0D-01, -8.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.839314 2 N s 97 -6.095890 4 C s
368 4.398687 14 O s 130 -4.121538 5 C s
159 4.000986 6 C s 14 -3.888011 1 O s
10 3.648010 1 O s 242 3.561539 9 C s
133 -3.459037 5 C pz 131 -3.368561 5 C px
Vector 280 Occ=0.000000D+00 E= 3.531654D+00
MO Center= 3.0D-01, 3.1D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.155260 9 C s 155 -7.594750 6 C s
275 -5.835503 10 N s 368 4.239414 14 O s
339 -3.931319 13 O s 99 3.130255 4 C py
151 2.820497 6 C s 216 2.811204 8 C pz
229 2.814440 8 C dxz 304 2.805823 11 O s
Vector 281 Occ=0.000000D+00 E= 3.532371D+00
MO Center= 1.7D-01, 7.5D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.672434 5 C dxy 138 -0.649549 5 C dyz
141 -0.491636 5 C dxy 144 0.467195 5 C dyz
192 -0.468992 7 C dxx 98 -0.461213 4 C px
214 0.447012 8 C px 222 0.443128 8 C dxy
197 0.437426 7 C dzz 199 0.437740 7 C dxy
Vector 282 Occ=0.000000D+00 E= 3.594856D+00
MO Center= -1.0D-01, 1.9D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.246307 9 C s 97 -7.842325 4 C s
213 -4.991667 8 C s 244 4.166203 9 C py
238 -3.429779 9 C s 100 -3.391326 4 C pz
155 -3.354633 6 C s 98 -3.023751 4 C px
126 2.841562 5 C s 72 2.437538 3 O s
Vector 283 Occ=0.000000D+00 E= 3.617947D+00
MO Center= 1.8D-01, 9.2D-01, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.908936 8 C s 126 4.803770 5 C s
275 4.047472 10 N s 130 -3.878391 5 C s
271 3.251320 10 N s 43 -3.058968 2 N s
188 3.063287 7 C s 304 -3.013848 11 O s
372 -2.868466 14 O s 162 -2.769102 6 C pz
Vector 284 Occ=0.000000D+00 E= 3.631827D+00
MO Center= 4.9D-01, 8.3D-01, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.419006 6 C s 368 4.089013 14 O s
215 -3.714156 8 C py 213 -3.342748 8 C s
186 -3.306890 7 C py 126 -2.894935 5 C s
129 -2.740085 5 C pz 130 -2.738916 5 C s
14 -2.551603 1 O s 127 -2.445461 5 C px
Vector 285 Occ=0.000000D+00 E= 3.660285D+00
MO Center= 5.4D-02, 3.0D-01, 3.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.743776 4 C dxy 112 -0.737213 4 C dxy
115 0.733528 4 C dyz 109 -0.707750 4 C dyz
227 -0.651422 8 C dxx 232 0.634570 8 C dzz
221 0.593228 8 C dxx 226 -0.567300 8 C dzz
245 0.539877 9 C pz 199 -0.498085 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.668281D+00
MO Center= -2.7D-01, 6.4D-01, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.579409 5 C s 99 -7.141072 4 C py
213 -5.723314 8 C s 245 4.662668 9 C pz
243 4.445032 9 C px 41 3.817107 2 N py
39 -3.694949 2 N s 216 3.263128 8 C pz
214 3.087128 8 C px 98 -2.952307 4 C px
Vector 287 Occ=0.000000D+00 E= 3.683926D+00
MO Center= 1.1D-01, 4.9D-01, 7.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.030127 4 C py 126 -4.848186 5 C s
184 4.694985 7 C s 186 -4.090106 7 C py
215 -3.715365 8 C py 214 -3.284280 8 C px
216 -3.138495 8 C pz 155 2.735160 6 C s
128 2.687534 5 C py 10 2.411507 1 O s
Vector 288 Occ=0.000000D+00 E= 3.704761D+00
MO Center= 7.4D-01, 4.2D-01, 7.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.510209 7 C s 275 -6.304692 10 N s
213 4.557601 8 C s 97 -4.206353 4 C s
159 3.984711 6 C s 214 -3.850413 8 C px
216 -3.748970 8 C pz 304 3.630844 11 O s
300 -3.609353 11 O s 215 -3.470015 8 C py
Vector 289 Occ=0.000000D+00 E= 3.706222D+00
MO Center= 2.8D-01, 9.0D-01, 2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.837283 6 C dxy 167 -0.730186 6 C dyz
170 -0.679115 6 C dxy 199 -0.621901 7 C dxy
193 0.615205 7 C dxy 115 0.597993 4 C dyz
112 -0.594160 4 C dxy 109 -0.550592 4 C dyz
173 0.552736 6 C dyz 106 0.545867 4 C dxy
Vector 290 Occ=0.000000D+00 E= 3.718123D+00
MO Center= 3.8D-01, 3.0D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.406025 8 C dxy 231 -1.217208 8 C dyz
222 -1.028832 8 C dxy 225 0.919632 8 C dyz
198 0.675454 7 C dxx 203 -0.629249 7 C dzz
141 -0.455901 5 C dxy 192 -0.448776 7 C dxx
276 -0.442287 10 N px 278 0.437702 10 N pz
Vector 291 Occ=0.000000D+00 E= 3.731072D+00
MO Center= -5.8D-02, 8.4D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.834888 9 C dxy 260 -0.714858 9 C dyz
251 -0.601830 9 C dxy 116 0.594746 4 C dzz
111 -0.568833 4 C dxx 254 0.526948 9 C dyz
163 0.495631 6 C dxx 110 -0.490327 4 C dzz
168 -0.470531 6 C dzz 98 -0.466354 4 C px
Vector 292 Occ=0.000000D+00 E= 3.759282D+00
MO Center= 5.1D-01, 6.5D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.017864 4 C s 155 13.443476 6 C s
126 -12.793254 5 C s 242 -12.758925 9 C s
184 -12.437010 7 C s 213 11.673491 8 C s
244 -8.270333 9 C py 215 7.417928 8 C py
100 5.091048 4 C pz 98 4.633903 4 C px
Vector 293 Occ=0.000000D+00 E= 3.761002D+00
MO Center= -5.0D-02, 6.2D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.782345 6 C dyz 116 -0.747547 4 C dzz
170 -0.736268 6 C dxy 111 0.720371 4 C dxx
141 0.721995 5 C dxy 257 -0.712861 9 C dxy
231 -0.659139 8 C dyz 127 -0.641677 5 C px
158 -0.623331 6 C pz 228 0.606156 8 C dxy
Vector 294 Occ=0.000000D+00 E= 3.811369D+00
MO Center= 5.4D-02, 6.2D-01, -1.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.290526 4 C s 126 -7.319511 5 C s
155 5.191432 6 C s 128 4.370216 5 C py
242 -3.058235 9 C s 98 2.886082 4 C px
100 2.869026 4 C pz 186 -2.833585 7 C py
157 -2.522212 6 C py 99 2.174938 4 C py
Vector 295 Occ=0.000000D+00 E= 3.861376D+00
MO Center= 6.4D-01, 1.3D+00, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.590130 6 C s 184 -14.751658 7 C s
213 10.690789 8 C s 126 -8.959027 5 C s
215 6.756942 8 C py 242 -5.896657 9 C s
97 5.852761 4 C s 187 5.374744 7 C pz
185 5.182075 7 C px 157 -4.486316 6 C py
Vector 296 Occ=0.000000D+00 E= 3.868502D+00
MO Center= 8.8D-02, 4.9D-01, 4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.444358 9 C s 184 -3.946835 7 C s
126 -3.757569 5 C s 399 -3.397438 16 H s
112 -2.679807 4 C dxy 258 2.637959 9 C dxz
115 -2.623788 4 C dyz 99 2.408592 4 C py
41 -2.342762 2 N py 10 2.312491 1 O s
Vector 297 Occ=0.000000D+00 E= 3.872445D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.140039 4 C dxy 115 -0.864377 4 C dyz
199 -0.836393 7 C dxy 202 0.738069 7 C dyz
174 -0.709981 6 C dzz 140 0.686596 5 C dxx
256 -0.610678 9 C dxx 106 -0.596412 4 C dxy
145 -0.590843 5 C dzz 227 -0.589363 8 C dxx
Vector 298 Occ=0.000000D+00 E= 3.902567D+00
MO Center= 2.0D-01, -9.0D-01, 3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.959467 10 N px 270 -0.901601 10 N pz
264 -0.719153 10 N px 218 -0.689169 8 C px
266 0.675696 10 N pz 220 0.645811 8 C pz
276 0.620315 10 N px 36 -0.612393 2 N px
278 -0.579242 10 N pz 38 0.574953 2 N pz
Vector 299 Occ=0.000000D+00 E= 3.913674D+00
MO Center= 7.7D-02, 6.6D-01, 1.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.324646 9 C s 213 -5.447019 8 C s
155 -4.938968 6 C s 97 -4.297781 4 C s
184 3.540246 7 C s 99 3.176426 4 C py
144 -2.578916 5 C dyz 141 -2.398054 5 C dxy
186 2.354694 7 C py 202 -2.321987 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.928676D+00
MO Center= -8.8D-01, 2.7D-01, -9.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.991703 2 N px 38 -0.929983 2 N pz
32 -0.729756 2 N px 260 0.708961 9 C dyz
34 0.685348 2 N pz 257 -0.684013 9 C dxy
102 -0.658982 4 C px 104 0.626133 4 C pz
100 -0.603513 4 C pz 98 0.593798 4 C px
Vector 301 Occ=0.000000D+00 E= 3.965066D+00
MO Center= 4.0D-01, 5.1D-01, 3.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.050299 8 C s 97 -2.514740 4 C s
201 -2.342625 7 C dyy 184 -2.257507 7 C s
43 2.003498 2 N s 122 1.920835 5 C s
142 1.825692 5 C dxz 180 -1.737063 7 C s
258 1.719252 9 C dxz 215 1.674087 8 C py
Vector 302 Occ=0.000000D+00 E= 3.978535D+00
MO Center= 1.8D+00, -2.0D-02, 1.9D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.956503 7 C dxy 202 -0.928673 7 C dyz
324 -0.815508 12 H px 218 -0.785475 8 C px
326 0.767989 12 H pz 220 0.748029 8 C pz
189 0.601417 7 C px 191 -0.564984 7 C pz
327 0.535254 12 H px 231 -0.523519 8 C dyz
Vector 303 Occ=0.000000D+00 E= 4.058532D+00
MO Center= 7.4D-02, 8.2D-01, 6.3D-05, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.583848 7 C s 213 -3.725453 8 C s
115 -3.220754 4 C dyz 242 3.064392 9 C s
155 -2.918032 6 C s 142 -2.773039 5 C dxz
112 -2.723870 4 C dxy 202 -2.492918 7 C dyz
97 -2.382073 4 C s 114 2.239305 4 C dyy
Vector 304 Occ=0.000000D+00 E= 4.110051D+00
MO Center= -7.1D-01, -1.3D+00, -6.3D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.838050 16 H px 404 -0.786746 16 H pz
405 -0.764392 16 H px 407 0.718001 16 H pz
257 -0.673099 9 C dxy 260 0.669664 9 C dyz
254 -0.587844 9 C dyz 251 0.583507 9 C dxy
218 -0.356330 8 C px 220 0.326418 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.127270D+00
MO Center= -5.5D-01, 2.6D+00, -8.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.858680 15 H px 394 -0.780603 15 H pz
395 -0.743122 15 H px 397 0.676363 15 H pz
213 -0.576014 8 C s 144 -0.550788 5 C dyz
126 0.542858 5 C s 135 -0.543756 5 C dxy
97 -0.539721 4 C s 127 0.515561 5 C px
Vector 306 Occ=0.000000D+00 E= 4.129112D+00
MO Center= -8.8D-02, 4.4D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.485876 8 C s 97 8.349788 4 C s
126 -7.968303 5 C s 155 7.006533 6 C s
184 -6.497108 7 C s 242 -6.295964 9 C s
257 -3.988032 9 C dxy 201 3.908636 7 C dyy
209 -3.784642 8 C s 114 -3.712315 4 C dyy
Vector 307 Occ=0.000000D+00 E= 4.200684D+00
MO Center= 3.6D-01, 4.1D-01, 3.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.939985 9 C s 213 -5.822357 8 C s
216 3.393515 8 C pz 260 -3.305861 9 C dyz
257 -3.242206 9 C dxy 214 3.194656 8 C px
399 3.118374 16 H s 126 -3.080846 5 C s
339 -2.857834 13 O s 122 2.445348 5 C s
Vector 308 Occ=0.000000D+00 E= 4.216731D+00
MO Center= 1.1D-02, 7.8D-02, 4.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.727743 8 C s 184 5.549380 7 C s
231 2.986390 8 C dyz 126 -2.804806 5 C s
186 -2.542990 7 C py 228 2.487016 8 C dxy
113 2.384852 4 C dxz 214 -2.248843 8 C px
216 -2.204783 8 C pz 273 2.068132 10 N py
Vector 309 Occ=0.000000D+00 E= 4.227037D+00
MO Center= 7.8D-02, 1.1D+00, -1.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.109430 9 C s 389 -5.140328 15 H s
97 -4.543512 4 C s 99 4.034226 4 C py
144 -3.948411 5 C dyz 143 3.622274 5 C dyy
141 -3.182074 5 C dxy 122 2.880668 5 C s
126 -2.796983 5 C s 113 -2.491471 4 C dxz
Vector 310 Occ=0.000000D+00 E= 4.302155D+00
MO Center= 4.7D-01, 4.4D-01, 4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.048219 9 C s 399 5.237321 16 H s
238 -5.003200 9 C s 155 -4.726988 6 C s
259 -4.652203 9 C dyy 151 3.318830 6 C s
122 -3.296557 5 C s 97 -2.863380 4 C s
201 -2.845945 7 C dyy 113 2.809501 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.341494D+00
MO Center= 8.6D-02, 9.2D-02, 8.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.594015 8 C s 155 -4.832559 6 C s
99 2.728959 4 C py 271 -2.676780 10 N s
245 -2.255854 9 C pz 126 2.041152 5 C s
243 -1.958035 9 C px 244 1.783797 9 C py
275 -1.742022 10 N s 127 1.679160 5 C px
Vector 312 Occ=0.000000D+00 E= 4.357390D+00
MO Center= -4.5D-01, 1.0D+00, -5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.956001 4 C s 242 -5.568904 9 C s
184 3.643523 7 C s 155 -3.138991 6 C s
126 -2.780466 5 C s 201 -2.102161 7 C dyy
93 -1.721361 4 C s 128 1.653728 5 C py
151 1.656307 6 C s 127 1.627764 5 C px
Vector 313 Occ=0.000000D+00 E= 4.385320D+00
MO Center= 9.8D-01, -5.7D-02, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.701254 16 H s 238 3.526514 9 C s
259 3.403537 9 C dyy 322 3.093229 12 H s
180 2.890161 7 C s 275 2.864171 10 N s
304 -2.466120 11 O s 372 -2.448443 14 O s
184 -2.323083 7 C s 201 2.280251 7 C dyy
Vector 314 Occ=0.000000D+00 E= 4.405175D+00
MO Center= 4.1D-01, 4.5D-02, 4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.528115 9 C s 155 3.151767 6 C s
213 -3.154569 8 C s 97 -3.001888 4 C s
99 2.949072 4 C py 186 -2.936390 7 C py
126 -2.306743 5 C s 231 -2.159181 8 C dyz
322 -1.870546 12 H s 228 -1.766913 8 C dxy
Vector 315 Occ=0.000000D+00 E= 4.456855D+00
MO Center= 7.0D-01, 4.9D-01, 6.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.655376 5 C s 97 4.469695 4 C s
155 3.563255 6 C s 114 -2.814580 4 C dyy
184 -2.433152 7 C s 151 -1.993810 6 C s
244 -1.836270 9 C py 113 1.810020 4 C dxz
202 -1.644681 7 C dyz 199 -1.489560 7 C dxy
Vector 316 Occ=0.000000D+00 E= 4.512770D+00
MO Center= 7.6D-01, 3.3D-01, 7.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.528655 4 C s 213 -3.169823 8 C s
368 2.816979 14 O s 114 -2.692787 4 C dyy
159 -2.521767 6 C s 130 2.400749 5 C s
187 -2.167353 7 C pz 185 -2.138811 7 C px
113 2.054895 4 C dxz 128 1.900819 5 C py
Vector 317 Occ=0.000000D+00 E= 4.551284D+00
MO Center= -4.7D-02, -4.1D-02, -4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.529978 5 C s 159 -3.365522 6 C s
155 3.024951 6 C s 101 2.512773 4 C s
133 2.407453 5 C pz 190 -2.366224 7 C py
188 -2.354249 7 C s 131 2.290677 5 C px
103 2.167205 4 C py 304 2.068603 11 O s
Vector 318 Occ=0.000000D+00 E= 4.602047D+00
MO Center= -7.3D-01, 3.8D-01, -8.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.063486 4 C py 215 -4.983460 8 C py
244 4.643240 9 C py 186 -4.421842 7 C py
242 4.194384 9 C s 97 -3.557864 4 C s
245 -3.365094 9 C pz 213 -2.877567 8 C s
243 -2.740931 9 C px 127 2.647917 5 C px
Vector 319 Occ=0.000000D+00 E= 4.633544D+00
MO Center= 2.2D-01, -2.6D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.531557 8 C s 99 5.320311 4 C py
231 -5.253258 8 C dyz 260 -5.080918 9 C dyz
257 -5.013709 9 C dxy 228 -4.919085 8 C dxy
126 -4.214312 5 C s 114 -4.126175 4 C dyy
186 -4.016585 7 C py 245 -4.011279 9 C pz
Vector 320 Occ=0.000000D+00 E= 4.761567D+00
MO Center= 1.2D-01, 3.1D-01, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.301086 7 C s 97 -2.998476 4 C s
126 -3.005060 5 C s 389 2.792560 15 H s
368 -2.518774 14 O s 200 2.352240 7 C dxz
93 2.047213 4 C s 130 -1.841697 5 C s
143 -1.849990 5 C dyy 39 1.806900 2 N s
Vector 321 Occ=0.000000D+00 E= 4.833556D+00
MO Center= -2.8D-01, -2.4D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.735905 16 H s 259 -4.134401 9 C dyy
242 -3.092694 9 C s 230 2.900179 8 C dyy
257 -2.888237 9 C dxy 238 -2.649631 9 C s
209 2.566914 8 C s 93 2.455853 4 C s
113 2.291925 4 C dxz 260 -2.287288 9 C dyz
Vector 322 Occ=0.000000D+00 E= 4.856438D+00
MO Center= -3.1D-01, 4.2D-01, -3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.074475 6 C s 242 -3.665829 9 C s
389 -3.351310 15 H s 271 3.050122 10 N s
151 -2.242310 6 C s 39 2.219977 2 N s
144 -1.973568 5 C dyz 143 1.949680 5 C dyy
184 -1.948371 7 C s 257 -1.861411 9 C dxy
Vector 323 Occ=0.000000D+00 E= 4.934242D+00
MO Center= 4.3D-01, -1.3D+00, 5.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.826770 10 N dxx 284 -0.781244 10 N dzz
285 -0.780528 10 N dxx 290 0.730850 10 N dzz
283 -0.547077 10 N dyz 289 0.543071 10 N dyz
48 0.516436 2 N dxy 54 -0.481945 2 N dxy
227 0.455667 8 C dxx 51 -0.440495 2 N dyz
Vector 324 Occ=0.000000D+00 E= 4.941621D+00
MO Center= -2.3D-01, -1.6D-01, -2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.826148 2 N s 271 -3.761748 10 N s
213 2.478091 8 C s 273 -1.952503 10 N py
126 -1.784453 5 C s 230 1.591633 8 C dyy
114 -1.362416 4 C dyy 97 -1.352306 4 C s
231 -1.332906 8 C dyz 300 1.334899 11 O s
Vector 325 Occ=0.000000D+00 E= 4.944988D+00
MO Center= -1.1D+00, 2.0D-02, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.214554 2 N dxy 54 -1.175279 2 N dxy
51 -1.119513 2 N dyz 57 1.085672 2 N dyz
112 0.788396 4 C dxy 115 -0.749595 4 C dyz
280 -0.642983 10 N dxy 283 0.643680 10 N dyz
289 -0.575004 10 N dyz 286 0.567504 10 N dxy
Vector 326 Occ=0.000000D+00 E= 4.963852D+00
MO Center= 3.1D-02, -9.7D-01, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.095853 10 N dxy 283 -0.967961 10 N dyz
286 -0.971825 10 N dxy 289 0.860720 10 N dyz
51 -0.553497 2 N dyz 228 -0.547627 8 C dxy
57 0.533215 2 N dyz 48 0.504445 2 N dxy
54 -0.495142 2 N dxy 231 0.490771 8 C dyz
Vector 327 Occ=0.000000D+00 E= 4.974551D+00
MO Center= -1.1D+00, -3.1D-02, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.850649 2 N dxx 52 -0.847110 2 N dzz
53 -0.744872 2 N dxx 58 0.740904 2 N dzz
280 -0.523816 10 N dxy 286 0.454901 10 N dxy
283 0.420748 10 N dyz 284 -0.419577 10 N dzz
116 0.400465 4 C dzz 111 -0.397625 4 C dxx
Vector 328 Occ=0.000000D+00 E= 5.104840D+00
MO Center= 1.0D+00, -1.8D+00, 1.2D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.872529 11 O px 299 -0.819139 11 O pz
293 -0.712861 11 O px 295 0.669469 11 O pz
301 -0.570134 11 O px 336 -0.557333 13 O px
303 0.535530 11 O pz 338 0.521924 13 O pz
332 0.460526 13 O px 334 -0.431193 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.127109D+00
MO Center= -6.8D-01, -5.8D-01, -6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.624894 3 O px 297 -0.613981 11 O px
67 -0.586485 3 O pz 299 0.576664 11 O pz
7 -0.546954 1 O px 9 0.513473 1 O pz
61 -0.512674 3 O px 293 0.494261 11 O px
63 0.481202 3 O pz 295 -0.464227 11 O pz
Vector 330 Occ=0.000000D+00 E= 5.130656D+00
MO Center= -2.6D-01, -1.4D+00, -1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.855534 13 O px 338 -0.803882 13 O pz
332 -0.692271 13 O px 334 0.650624 13 O pz
340 -0.614171 13 O px 342 0.578051 13 O pz
7 -0.553823 1 O px 276 -0.552422 10 N px
9 0.520114 1 O pz 278 0.513452 10 N pz
Vector 331 Occ=0.000000D+00 E= 5.140470D+00
MO Center= -2.0D+00, 4.6D-01, -2.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.807758 3 O px 67 -0.760769 3 O pz
7 0.742371 1 O px 44 -0.714781 2 N px
9 -0.697466 1 O pz 46 0.668851 2 N pz
61 -0.651734 3 O px 63 0.613761 3 O pz
3 -0.598327 1 O px 69 -0.597715 3 O px
Vector 332 Occ=0.000000D+00 E= 5.151484D+00
MO Center= -3.0D-01, -4.8D-01, -2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.774240 9 C s 257 2.897583 9 C dxy
231 2.804066 8 C dyz 184 2.759562 7 C s
260 2.739640 9 C dyz 228 2.613891 8 C dxy
155 -2.535167 6 C s 399 -2.364973 16 H s
130 2.319280 5 C s 213 -2.214798 8 C s
Vector 333 Occ=0.000000D+00 E= 5.160159D+00
MO Center= -8.9D-01, 1.4D+00, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.740182 5 C pz 131 2.521758 5 C px
159 -2.531507 6 C s 188 -1.999637 7 C s
101 1.839540 4 C s 72 1.599291 3 O s
130 1.554285 5 C s 45 1.487418 2 N py
99 1.491446 4 C py 14 -1.478367 1 O s
Vector 334 Occ=0.000000D+00 E= 5.177803D+00
MO Center= 1.9D+00, 6.7D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.129982 14 O px 367 -1.066151 14 O pz
189 -0.979718 7 C px 191 0.931016 7 C pz
361 -0.899424 14 O px 363 0.849087 14 O pz
369 -0.845307 14 O px 218 0.830659 8 C px
371 0.795981 14 O pz 220 -0.786245 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.226901D+00
MO Center= -1.9D-01, -1.2D+00, -8.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.337039 13 O s 184 -1.800485 7 C s
242 -1.779254 9 C s 14 1.665915 1 O s
399 -1.646900 16 H s 159 1.575817 6 C s
130 -1.541059 5 C s 249 1.503252 9 C pz
101 -1.439931 4 C s 277 1.438578 10 N py
Vector 336 Occ=0.000000D+00 E= 5.229473D+00
MO Center= -1.2D+00, 2.6D-01, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.708889 6 C s 130 -4.216854 5 C s
101 -3.906980 4 C s 45 -3.802363 2 N py
188 3.637037 7 C s 72 -3.347236 3 O s
131 -3.257160 5 C px 133 -3.171983 5 C pz
14 3.139126 1 O s 132 -3.081210 5 C py
Vector 337 Occ=0.000000D+00 E= 5.243232D+00
MO Center= 1.0D+00, -1.4D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.239444 11 O s 275 -3.729188 10 N s
130 2.839695 5 C s 278 -2.693207 10 N pz
276 -2.502646 10 N px 249 -2.092383 9 C pz
101 1.979331 4 C s 188 -1.954516 7 C s
162 1.942662 6 C pz 72 1.891468 3 O s
Vector 338 Occ=0.000000D+00 E= 5.247574D+00
MO Center= -1.2D+00, -2.2D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.778978 2 N s 275 -3.571300 10 N s
72 -2.221542 3 O s 343 2.215994 13 O s
14 -2.046222 1 O s 219 -1.702194 8 C py
113 1.685230 4 C dxz 277 1.352910 10 N py
188 -1.325061 7 C s 104 1.287053 4 C pz
Vector 339 Occ=0.000000D+00 E= 5.334555D+00
MO Center= 2.0D-01, 5.7D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.078674 10 N s 182 -2.318583 7 C py
95 1.992469 4 C py 186 -1.778084 7 C py
154 1.653452 6 C pz 115 1.598590 4 C dyz
39 -1.590078 2 N s 184 -1.594773 7 C s
202 1.566164 7 C dyz 125 1.526469 5 C pz
Vector 340 Occ=0.000000D+00 E= 5.374224D+00
MO Center= -5.9D-01, -2.3D-02, -6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.307928 2 N s 242 -6.422437 9 C s
271 5.675227 10 N s 126 -5.483329 5 C s
155 4.563209 6 C s 184 -4.359835 7 C s
114 -4.015910 4 C dyy 97 3.885557 4 C s
213 3.331375 8 C s 93 -3.160508 4 C s
Vector 341 Occ=0.000000D+00 E= 5.499212D+00
MO Center= -2.5D-01, -4.9D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.468097 10 N s 39 -7.594821 2 N s
215 4.832641 8 C py 184 -2.885555 7 C s
126 2.720891 5 C s 98 -2.639178 4 C px
100 -2.613916 4 C pz 209 -2.332414 8 C s
267 -2.276616 10 N s 93 2.163956 4 C s
Vector 342 Occ=0.000000D+00 E= 5.599141D+00
MO Center= 5.0D-01, -1.2D+00, 6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.634109 10 N dyz 286 -2.455990 10 N dxy
215 2.422009 8 C py 184 -1.904561 7 C s
273 1.789600 10 N py 229 1.698754 8 C dxz
230 -1.692988 8 C dyy 213 1.441181 8 C s
271 1.257586 10 N s 242 -1.227161 9 C s
Vector 343 Occ=0.000000D+00 E= 5.640974D+00
MO Center= -7.6D-01, 1.1D-01, -8.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.357425 4 C dyz 126 1.992071 5 C s
112 1.930505 4 C dxy 230 -1.874977 8 C dyy
184 -1.735768 7 C s 97 -1.646936 4 C s
242 1.654553 9 C s 42 -1.609738 2 N pz
229 1.558561 8 C dxz 54 1.546390 2 N dxy
Vector 344 Occ=0.000000D+00 E= 5.678228D+00
MO Center= -5.4D-01, -7.4D-01, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.416629 8 C py 273 1.936239 10 N py
57 -1.689184 2 N dyz 228 1.669606 8 C dxy
231 1.674198 8 C dyz 287 -1.650111 10 N dxz
112 -1.629346 4 C dxy 288 1.524787 10 N dyy
115 -1.474991 4 C dyz 100 -1.452713 4 C pz
Vector 345 Occ=0.000000D+00 E= 5.772106D+00
MO Center= -5.8D-01, -1.5D-01, -6.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.972494 4 C dyz 112 3.847423 4 C dxy
242 -3.433324 9 C s 57 2.962171 2 N dyz
54 2.805546 2 N dxy 259 2.782131 9 C dyy
238 2.684374 9 C s 228 2.661409 8 C dxy
231 2.646134 8 C dyz 257 2.640161 9 C dxy
Vector 346 Occ=0.000000D+00 E= 5.948948D+00
MO Center= 1.6D+00, 2.8D-01, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.502834 6 C s 186 -2.395005 7 C py
229 2.165241 8 C dxz 130 -1.988221 5 C s
216 -1.880155 8 C pz 214 -1.818465 8 C px
228 -1.717823 8 C dxy 322 1.687228 12 H s
231 -1.625240 8 C dyz 159 1.514402 6 C s
Vector 347 Occ=0.000000D+00 E= 6.271422D+00
MO Center= 1.5D+00, -2.4D-01, 1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.269860 8 C s 271 1.946602 10 N s
215 1.505385 8 C py 200 -1.433728 7 C dxz
184 -1.240921 7 C s 267 -1.201881 10 N s
130 1.148855 5 C s 367 -1.044245 14 O pz
155 0.983115 6 C s 201 0.981823 7 C dyy
Vector 348 Occ=0.000000D+00 E= 6.389210D+00
MO Center= 1.1D+00, -9.8D-01, 1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -2.697791 8 C dyz 201 2.608157 7 C dyy
228 -2.514892 8 C dxy 155 2.190023 6 C s
184 -1.802322 7 C s 229 -1.802285 8 C dxz
242 -1.741317 9 C s 97 1.667133 4 C s
213 1.525686 8 C s 287 1.432960 10 N dxz
Vector 349 Occ=0.000000D+00 E= 6.410169D+00
MO Center= -1.5D+00, 5.8D-01, -1.7D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.175056 4 C dyy 213 -2.462611 8 C s
56 -2.197689 2 N dyy 155 -2.127742 6 C s
184 2.054945 7 C s 126 2.020275 5 C s
122 -1.957720 5 C s 238 -1.917272 9 C s
201 -1.900708 7 C dyy 242 1.650060 9 C s
Vector 350 Occ=0.000000D+00 E= 6.503120D+00
MO Center= 2.2D-01, -1.6D+00, 3.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.612469 7 C s 337 1.386287 13 O py
343 1.325821 13 O s 269 1.300463 10 N py
214 -1.270139 8 C px 216 -1.237923 8 C pz
268 1.199002 10 N px 215 -1.174163 8 C py
186 -1.161392 7 C py 270 1.153274 10 N pz
Vector 351 Occ=0.000000D+00 E= 6.526986D+00
MO Center= -1.5D+00, -7.7D-02, -1.5D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.203737 2 N py 99 -1.849961 4 C py
242 -1.712259 9 C s 41 1.597435 2 N py
57 -1.443781 2 N dyz 54 -1.383415 2 N dxy
14 -1.299750 1 O s 66 1.302669 3 O py
72 1.268326 3 O s 238 -1.240774 9 C s
Vector 352 Occ=0.000000D+00 E= 6.840919D+00
MO Center= 6.9D-01, -2.5D+00, 9.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.803253 13 O dzz 347 0.752553 13 O dxx
348 -0.638859 13 O dxy 312 -0.491804 11 O dyz
309 0.488513 11 O dxy 351 0.461745 13 O dyz
358 0.393874 13 O dzz 353 -0.368462 13 O dxx
354 0.319499 13 O dxy 315 -0.234808 11 O dxy
Vector 353 Occ=0.000000D+00 E= 6.847870D+00
MO Center= -2.2D+00, 7.2D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.687765 1 O dyz 77 -0.657557 3 O dxy
19 -0.623967 1 O dxy 18 -0.593608 1 O dxx
23 0.532608 1 O dzz 80 0.532833 3 O dyz
81 -0.500711 3 O dzz 76 0.445151 3 O dxx
28 -0.320721 1 O dyz 83 0.300614 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.856719D+00
MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.114594 11 O dxy 312 -1.039096 11 O dyz
315 -0.565812 11 O dxy 318 0.530588 11 O dyz
377 0.482817 14 O dxy 348 0.459026 13 O dxy
380 -0.457058 14 O dyz 351 -0.387682 13 O dyz
352 0.259887 13 O dzz 383 -0.245028 14 O dxy
Vector 355 Occ=0.000000D+00 E= 6.862542D+00
MO Center= -1.8D+00, 2.5D-01, -1.9D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.662201 3 O dzz 76 -0.630590 3 O dxx
18 -0.592938 1 O dxx 23 0.569414 1 O dzz
77 0.408108 3 O dxy 309 0.401132 11 O dxy
312 -0.374113 11 O dyz 87 -0.328883 3 O dzz
82 0.310660 3 O dxx 22 0.300658 1 O dyz
Vector 356 Occ=0.000000D+00 E= 6.948708D+00
MO Center= -1.8D+00, 5.5D-01, -2.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.521288 2 N s 97 -1.978570 4 C s
20 -1.329541 1 O dxz 213 -1.318796 8 C s
155 -1.242768 6 C s 78 -0.884817 3 O dxz
242 0.844145 9 C s 275 0.821937 10 N s
399 -0.787355 16 H s 104 0.751485 4 C pz
Vector 357 Occ=0.000000D+00 E= 6.953643D+00
MO Center= -3.0D-01, -2.1D+00, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 1.371955 13 O dxz 275 -1.296280 10 N s
97 1.195564 4 C s 242 -1.139833 9 C s
215 -0.945139 8 C py 78 -0.883105 3 O dxz
100 0.883204 4 C pz 126 -0.875180 5 C s
43 0.817320 2 N s 98 0.783285 4 C px
Vector 358 Occ=0.000000D+00 E= 6.985508D+00
MO Center= -1.7D+00, 2.5D-02, -1.9D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.077954 9 C s 213 -3.239140 8 C s
99 2.550630 4 C py 97 -2.392403 4 C s
41 -1.939348 2 N py 244 1.735256 9 C py
216 1.654552 8 C pz 214 1.555973 8 C px
10 1.184016 1 O s 78 -1.123926 3 O dxz
Vector 359 Occ=0.000000D+00 E= 7.016796D+00
MO Center= 1.3D+00, -2.0D+00, 1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.850509 13 O dxy 351 -0.831968 13 O dyz
308 0.719098 11 O dxx 313 -0.719691 11 O dzz
354 -0.582980 13 O dxy 357 0.571325 13 O dyz
314 -0.492601 11 O dxx 319 0.494833 11 O dzz
377 -0.424010 14 O dxy 380 0.399639 14 O dyz
Vector 360 Occ=0.000000D+00 E= 7.040536D+00
MO Center= -2.2D+00, 6.6D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.837335 1 O dxy 80 -0.751852 3 O dyz
77 0.713869 3 O dxy 22 -0.703123 1 O dyz
25 -0.597813 1 O dxy 54 -0.567236 2 N dxy
86 0.537816 3 O dyz 57 0.530879 2 N dyz
83 -0.512385 3 O dxy 28 0.503569 1 O dyz
Vector 361 Occ=0.000000D+00 E= 7.057316D+00
MO Center= 1.2D+00, -1.9D+00, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 0.721736 13 O dyz 348 -0.684787 13 O dxy
313 -0.662344 11 O dzz 308 0.657820 11 O dxx
357 -0.478993 13 O dyz 347 -0.473535 13 O dxx
354 0.453940 13 O dxy 314 -0.450036 11 O dxx
319 0.450811 11 O dzz 377 0.449983 14 O dxy
Vector 362 Occ=0.000000D+00 E= 7.070529D+00
MO Center= 1.9D+00, 4.9D-01, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.921687 14 O dxx 381 -0.879169 14 O dzz
382 -0.606147 14 O dxx 387 0.578834 14 O dzz
380 -0.525636 14 O dyz 377 0.382809 14 O dxy
203 0.351732 7 C dzz 198 -0.338726 7 C dxx
386 0.333313 14 O dyz 369 0.302709 14 O px
Vector 363 Occ=0.000000D+00 E= 7.078365D+00
MO Center= -2.2D+00, 5.4D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.974801 3 O dxy 19 0.959532 1 O dxy
80 0.959550 3 O dyz 22 -0.862724 1 O dyz
83 0.668012 3 O dxy 25 -0.655040 1 O dxy
86 -0.657316 3 O dyz 28 0.589302 1 O dyz
40 -0.389547 2 N px 42 0.365832 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.088009D+00
MO Center= 1.8D+00, -4.5D-02, 1.9D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.110213 14 O dxy 380 -0.970597 14 O dyz
383 -0.729647 14 O dxy 386 0.636548 14 O dyz
309 -0.546535 11 O dxy 312 0.510440 11 O dyz
381 0.470109 14 O dzz 348 0.428823 13 O dxy
351 -0.430565 13 O dyz 376 -0.370101 14 O dxx
Vector 365 Occ=0.000000D+00 E= 7.156950D+00
MO Center= 9.8D-01, -1.3D+00, 1.2D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.848089 9 C s 155 -2.035660 6 C s
97 -2.001301 4 C s 126 1.357243 5 C s
186 1.222311 7 C py 300 -1.082025 11 O s
216 1.063945 8 C pz 275 -1.033705 10 N s
214 1.009780 8 C px 231 0.936130 8 C dyz
Vector 366 Occ=0.000000D+00 E= 7.180984D+00
MO Center= -1.6D+00, 3.4D-01, -1.7D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.995539 9 C s 126 1.528816 5 C s
97 -1.439732 4 C s 213 -1.257534 8 C s
41 1.116651 2 N py 155 -1.101061 6 C s
216 1.044577 8 C pz 214 0.959240 8 C px
186 0.823417 7 C py 231 0.784747 8 C dyz
Vector 367 Occ=0.000000D+00 E= 7.193325D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.340311 7 C s 271 -1.185651 10 N s
215 -1.171377 8 C py 274 0.910743 10 N pz
272 0.881673 10 N px 309 -0.875261 11 O dxy
214 -0.849938 8 C px 310 -0.844699 11 O dxz
339 0.839846 13 O s 216 -0.791260 8 C pz
Vector 368 Occ=0.000000D+00 E= 7.299452D+00
MO Center= -1.1D-01, -9.1D-01, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.102702 10 N s 242 -2.035154 9 C s
39 1.882690 2 N s 215 1.864194 8 C py
184 -1.740920 7 C s 275 1.671853 10 N s
273 1.505013 10 N py 126 -1.486958 5 C s
155 1.408708 6 C s 100 1.394658 4 C pz
Vector 369 Occ=0.000000D+00 E= 7.339843D+00
MO Center= -8.4D-01, -4.3D-01, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.328400 2 N s 271 -3.670953 10 N s
215 -3.157462 8 C py 126 -2.380685 5 C s
98 2.208606 4 C px 100 2.206967 4 C pz
213 1.963457 8 C s 43 1.867058 2 N s
42 1.732285 2 N pz 275 -1.697631 10 N s
Vector 370 Occ=0.000000D+00 E= 7.459211D+00
MO Center= 1.3D+00, -4.8D-01, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.898923 14 O s 271 -3.685143 10 N s
155 -3.178671 6 C s 339 1.988393 13 O s
187 -1.903333 7 C pz 321 -1.795640 12 H s
370 -1.736025 14 O py 186 1.681574 7 C py
185 -1.643132 7 C px 300 1.638993 11 O s
Vector 371 Occ=0.000000D+00 E= 7.494059D+00
MO Center= 1.4D+00, -8.8D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.687048 14 O s 300 -2.677309 11 O s
187 -2.299759 7 C pz 215 -2.233779 8 C py
185 -2.118131 7 C px 275 -2.115899 10 N s
155 -2.096055 6 C s 273 -2.073220 10 N py
180 -1.952062 7 C s 242 1.952256 9 C s
Vector 372 Occ=0.000000D+00 E= 7.511267D+00
MO Center= -1.8D+00, 5.5D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.002003 3 O s 10 2.836919 1 O s
43 2.702507 2 N s 368 -2.707190 14 O s
242 -2.584007 9 C s 155 1.725699 6 C s
70 1.595754 3 O py 35 -1.578710 2 N s
159 -1.534913 6 C s 12 -1.517809 1 O py
Vector 373 Occ=0.000000D+00 E= 7.538666D+00
MO Center= 5.9D-01, -9.8D-01, 7.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.834721 11 O s 339 -3.189165 13 O s
214 2.700032 8 C px 216 2.694439 8 C pz
68 2.471514 3 O s 272 -2.419223 10 N px
274 -2.403887 10 N pz 41 2.383130 2 N py
10 -2.305075 1 O s 99 -2.212889 4 C py
Vector 374 Occ=0.000000D+00 E= 7.567534D+00
MO Center= -1.2D+00, 1.4D-02, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.255961 9 C s 41 -4.737859 2 N py
10 4.490122 1 O s 68 -4.397343 3 O s
99 4.146879 4 C py 300 2.712333 11 O s
126 -2.528207 5 C s 339 -2.353162 13 O s
216 1.976681 8 C pz 214 1.873274 8 C px
Vector 375 Occ=0.000000D+00 E= 7.617015D+00
MO Center= 1.5D+00, -6.3D-01, 1.7D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.419877 13 O s 242 -3.522477 9 C s
300 -2.970426 11 O s 216 -2.900343 8 C pz
214 -2.826417 8 C px 273 2.630228 10 N py
186 -2.504521 7 C py 184 2.366436 7 C s
275 2.197951 10 N s 272 2.140510 10 N px
Vector 376 Occ=0.000000D+00 E= 7.702206D+00
MO Center= 2.0D+00, 4.6D-01, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.550857 8 C py 321 -2.283322 12 H s
372 -2.248825 14 O s 186 2.114522 7 C py
328 -1.799861 12 H py 213 1.631570 8 C s
275 1.619430 10 N s 185 1.461512 7 C px
370 -1.384966 14 O py 386 -1.389466 14 O dyz
Vector 377 Occ=0.000000D+00 E= 8.740378D+00
MO Center= 1.7D-02, 5.6D-01, -3.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.779288 9 C s 97 3.704859 4 C s
213 3.235546 8 C s 122 3.209946 5 C s
43 -2.916884 2 N s 93 2.703322 4 C s
151 2.533068 6 C s 180 2.473666 7 C s
209 2.468464 8 C s 242 2.248087 9 C s
Vector 378 Occ=0.000000D+00 E= 8.825074D+00
MO Center= 2.3D-01, 8.3D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.534569 6 C s 238 -3.965582 9 C s
184 3.348988 7 C s 213 -3.172557 8 C s
126 3.062532 5 C s 97 -2.722686 4 C s
122 2.143671 5 C s 180 2.024250 7 C s
163 -1.736006 6 C dxx 166 -1.730377 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.865370D+00
MO Center= 2.7D-01, 5.5D-01, 2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.015535 8 C s 209 3.668604 8 C s
97 -3.574024 4 C s 180 3.508452 7 C s
122 -3.128842 5 C s 184 3.125506 7 C s
93 -2.883935 4 C s 275 -2.726022 10 N s
43 2.441510 2 N s 221 -1.805002 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.044090D+00
MO Center= 6.7D-02, 7.3D-01, 1.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.393396 4 C s 184 5.054914 7 C s
155 -4.308747 6 C s 242 -3.910802 9 C s
93 3.318602 4 C s 151 -2.959597 6 C s
180 2.797762 7 C s 238 -2.487012 9 C s
43 -2.180720 2 N s 116 -2.005809 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.056141D+00
MO Center= 2.0D-01, 5.4D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.363757 8 C s 126 4.745711 5 C s
242 -4.374465 9 C s 184 -3.869154 7 C s
122 3.364554 5 C s 159 3.091974 6 C s
209 3.092050 8 C s 130 -2.474350 5 C s
275 -2.426419 10 N s 188 2.363513 7 C s
Vector 382 Occ=0.000000D+00 E= 9.187313D+00
MO Center= 1.3D-01, 1.0D+00, 4.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.741557 6 C s 97 7.023359 4 C s
126 -7.035741 5 C s 242 -6.760095 9 C s
184 -6.423545 7 C s 213 6.223801 8 C s
151 3.073986 6 C s 122 -2.451816 5 C s
238 -2.326595 9 C s 130 2.140921 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282419D+01
MO Center= -4.7D-01, -5.3D-01, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.362286 2 N s 271 -5.178237 10 N s
35 4.896295 2 N s 267 -4.671228 10 N s
47 -2.339986 2 N dxx 52 -2.339668 2 N dzz
50 -2.315176 2 N dyy 279 2.238700 10 N dxx
282 2.241943 10 N dyy 284 2.238657 10 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284246D+01
MO Center= -3.6D-01, -6.3D-01, -3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.534275 10 N s 39 5.093125 2 N s
267 4.815453 10 N s 35 4.684048 2 N s
279 -2.334061 10 N dxx 282 -2.330489 10 N dyy
284 -2.333993 10 N dzz 47 -2.246244 2 N dxx
52 -2.245891 2 N dzz 50 -2.227197 2 N dyy
Vector 385 Occ=0.000000D+00 E= 1.789279D+01
MO Center= 1.4D+00, -1.6D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.383756 10 N s 296 5.177490 11 O s
300 4.922049 11 O s 304 -4.479249 11 O s
335 4.229840 13 O s 339 3.950002 13 O s
364 -3.467237 14 O s 159 -3.350588 6 C s
368 -3.126366 14 O s 343 -2.936411 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794231D+01
MO Center= -1.5D+00, 5.6D-01, -1.7D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.021367 2 N s 64 4.929811 3 O s
68 4.864991 3 O s 6 4.817619 1 O s
10 4.563847 1 O s 159 4.420650 6 C s
14 -4.325959 1 O s 72 -4.255247 3 O s
130 -3.902225 5 C s 133 -3.436179 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.795973D+01
MO Center= 1.0D+00, -5.4D-02, 1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.803753 14 O s 368 5.673478 14 O s
275 4.461001 10 N s 43 3.428504 2 N s
339 3.412045 13 O s 335 3.379661 13 O s
343 -3.230758 13 O s 376 -2.575506 14 O dxx
381 -2.574368 14 O dzz 379 -2.559347 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812663D+01
MO Center= -2.0D+00, 3.7D-01, -2.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.168635 1 O s 72 -7.011463 3 O s
68 5.816498 3 O s 10 -5.778058 1 O s
45 -5.629199 2 N py 6 -5.009830 1 O s
64 5.020558 3 O s 343 -2.303909 13 O s
18 2.260151 1 O dxx 21 2.261521 1 O dyy
Vector 389 Occ=0.000000D+00 E= 1.814904D+01
MO Center= 9.7D-01, -1.9D+00, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.869940 11 O s 343 -7.158737 13 O s
300 -6.278589 11 O s 339 5.811025 13 O s
296 -4.965423 11 O s 335 4.704167 13 O s
276 -3.951703 10 N px 278 -3.954790 10 N pz
277 -2.661689 10 N py 130 2.491423 5 C s
Vector 390 Occ=0.000000D+00 E= 3.499666D+01
MO Center= 2.7D-01, 1.2D+00, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.976950 6 C s 151 4.411822 6 C s
147 -3.104712 6 C s 213 2.961354 8 C s
242 2.954088 9 C s 122 2.840556 5 C s
97 2.817251 4 C s 238 2.707909 9 C s
43 -2.632071 2 N s 130 2.602885 5 C s
Vector 391 Occ=0.000000D+00 E= 3.590764D+01
MO Center= 1.7D-02, 1.1D+00, -8.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.746882 5 C s 155 -5.253971 6 C s
213 4.599649 8 C s 122 4.164048 5 C s
159 3.924740 6 C s 242 -3.404715 9 C s
118 -3.074289 5 C s 130 -3.023235 5 C s
188 2.915444 7 C s 275 -2.540061 10 N s
Vector 392 Occ=0.000000D+00 E= 3.605704D+01
MO Center= 3.8D-01, 9.9D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.607173 4 C s 184 5.334224 7 C s
126 -5.042957 5 C s 180 3.884228 7 C s
122 -3.044895 5 C s 176 -3.035778 7 C s
118 2.557223 5 C s 213 2.300542 8 C s
209 2.225176 8 C s 198 -2.109351 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.624905D+01
MO Center= 3.9D-01, 2.8D-01, 3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.658442 8 C s 184 6.396746 7 C s
238 -4.581942 9 C s 97 -3.535807 4 C s
151 3.232995 6 C s 180 3.042499 7 C s
176 -2.694117 7 C s 234 2.444801 9 C s
201 -2.241891 7 C dyy 203 -2.059075 7 C dzz
Vector 394 Occ=0.000000D+00 E= 3.635131D+01
MO Center= -2.7D-01, 2.2D-01, -3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.480028 4 C s 213 -5.861457 8 C s
93 4.394549 4 C s 43 -3.847840 2 N s
89 -3.649853 4 C s 209 -3.505754 8 C s
205 2.827982 8 C s 116 -2.749883 4 C dzz
111 -2.735273 4 C dxx 114 -2.716974 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.664103D+01
MO Center= 1.3D-01, 3.9D-01, 9.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.591142 7 C s 242 5.417996 9 C s
213 -5.281913 8 C s 238 4.694380 9 C s
155 -4.397227 6 C s 97 -3.853027 4 C s
126 3.806545 5 C s 151 -3.275529 6 C s
234 -2.929494 9 C s 180 2.415168 7 C s
Vector 396 Occ=0.000000D+00 E= 5.102866D+01
MO Center= -7.0D-01, -3.4D-01, -7.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.483926 2 N s 271 -5.150654 10 N s
35 4.218865 2 N s 31 -3.483707 2 N s
267 -3.438618 10 N s 263 2.842759 10 N s
53 -2.161494 2 N dxx 58 -2.159979 2 N dzz
30 2.051803 2 N s 47 -2.049560 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.124006D+01
MO Center= -1.4D-01, -8.3D-01, -7.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.663043 10 N s 39 5.388345 2 N s
267 4.176873 10 N s 263 -3.499449 10 N s
35 3.432550 2 N s 31 -2.853425 2 N s
285 -2.212971 10 N dxx 290 -2.215737 10 N dzz
288 -2.193958 10 N dyy 262 2.055274 10 N s
Vector 398 Occ=0.000000D+00 E= 6.763042D+01
MO Center= 1.2D+00, -1.8D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.613387 10 N s 300 5.015591 11 O s
304 -4.838882 11 O s 339 4.420137 13 O s
159 -4.236828 6 C s 343 -3.684089 13 O s
296 3.559882 11 O s 335 3.196687 13 O s
292 -2.994669 11 O s 331 -2.682398 13 O s
Vector 399 Occ=0.000000D+00 E= 6.777240D+01
MO Center= -1.8D+00, 6.1D-01, -2.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.368992 2 N s 68 5.089716 3 O s
10 4.894630 1 O s 14 -4.912853 1 O s
72 -4.868780 3 O s 159 4.739993 6 C s
130 -4.565612 5 C s 133 -3.875964 5 C pz
131 -3.764235 5 C px 101 -3.708321 4 C s
Vector 400 Occ=0.000000D+00 E= 6.788867D+01
MO Center= 1.5D+00, 1.0D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.414820 14 O s 364 4.430498 14 O s
275 4.386716 10 N s 360 -3.763360 14 O s
343 -3.612879 13 O s 339 3.317065 13 O s
43 2.473857 2 N s 359 2.334412 14 O s
382 -2.286273 14 O dxx 385 -2.283828 14 O dyy
Vector 401 Occ=0.000000D+00 E= 6.843053D+01
MO Center= -2.1D+00, 4.9D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.332761 1 O s 72 -8.150578 3 O s
45 -6.669623 2 N py 68 6.177249 3 O s
10 -6.138918 1 O s 6 -3.554396 1 O s
64 3.556711 3 O s 2 3.072504 1 O s
60 -3.079989 3 O s 24 1.957070 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.862595D+01
MO Center= 1.2D+00, -2.0D+00, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.234427 11 O s 343 -8.194187 13 O s
300 -6.876861 11 O s 339 6.107088 13 O s
276 -4.632230 10 N px 278 -4.636886 10 N pz
296 -3.565662 11 O s 335 3.228411 13 O s
292 3.172322 11 O s 130 3.129000 5 C s
center of mass
--------------
x = -0.01808474 y = -0.07063530 z = -0.01261383
moments of inertia (a.u.)
------------------
3067.556810425010 422.683320840167 -1466.751005608180
422.683320840167 2957.369038144307 588.630431623230
-1466.751005608180 588.630431623230 2792.640246151740
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.143082 0.402890 0.402890 -0.948862
1 0 1 0 -1.289499 2.063972 2.063972 -5.417442
1 0 0 1 -0.028027 0.236805 0.236805 -0.501637
2 2 0 0 -69.245148 -375.150856 -375.150856 681.056564
2 1 1 0 -1.317925 105.800794 105.800794 -212.919514
2 1 0 1 -14.292816 -379.456964 -379.456964 744.621113
2 0 2 0 -80.042438 -411.972320 -411.972320 743.902201
2 0 1 1 0.929396 149.323805 149.323805 -297.718214
2 0 0 2 -70.978866 -445.660675 -445.660675 820.342484
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.080389 3.210894 -4.647697 -0.000047 -0.000846 0.000041
2 N -3.397073 1.183183 -3.726847 -0.000275 -0.000326 -0.000243
3 O -4.247997 -0.872006 -4.434952 0.000236 0.001353 0.000113
4 C -1.506453 1.234135 -1.720827 -0.000263 -0.000359 -0.000281
5 C -0.483339 3.558848 -0.852414 -0.000329 0.000157 -0.000360
6 C 1.316568 3.737075 1.044299 0.000299 -0.000287 0.000362
7 C 2.072221 1.400836 2.069047 -0.000379 -0.000591 -0.000352
8 C 1.059761 -0.962410 1.221317 -0.000267 0.001125 -0.000360
9 C -0.751581 -1.030945 -0.699728 0.000214 0.000171 0.000214
10 N 1.814772 -3.373616 2.254530 0.000457 -0.001472 0.000624
11 O 3.436615 -3.416450 3.984866 0.000042 0.000560 -0.000022
12 H 4.124194 -0.321918 4.413198 -0.000562 0.000499 -0.000608
13 O 0.875329 -5.336959 1.440381 -0.000003 0.000655 -0.000074
14 O 3.824578 1.434949 3.923018 0.000656 -0.000568 0.000717
15 H -1.191547 5.250667 -1.763359 0.000178 0.000070 0.000169
16 H -1.513565 -2.801816 -1.340355 0.000042 -0.000143 0.000063
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 78.42 |
----------------------------------------
| WALL | 0.04 | 78.53 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -716.12702698 -7.4D-05 0.00176 0.00050 0.00704 0.02435 8116.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23271 -0.00074
2 Stretch 2 3 1.23530 -0.00131
3 Stretch 2 4 1.45895 0.00012
4 Stretch 4 5 1.42044 0.00025
5 Stretch 4 9 1.37414 0.00016
6 Stretch 5 6 1.38690 0.00041
7 Stretch 5 15 1.08367 -0.00008
8 Stretch 6 7 1.40796 -0.00024
9 Stretch 7 8 1.43256 -0.00098
10 Stretch 7 14 1.35009 0.00096
11 Stretch 8 9 1.39768 -0.00004
12 Stretch 8 10 1.44452 -0.00027
13 Stretch 9 16 1.07503 0.00009
14 Stretch 10 11 1.25520 -0.00083
15 Stretch 10 13 1.22971 -0.00053
16 Stretch 11 12 1.69274 0.00028
17 Bend 1 2 3 122.65066 -0.00035
18 Bend 1 2 4 118.20902 0.00017
19 Bend 2 4 5 120.84899 0.00008
20 Bend 2 4 9 117.99131 0.00033
21 Bend 3 2 4 119.14031 0.00017
22 Bend 4 5 6 123.69608 -0.00019
23 Bend 4 5 15 116.08884 0.00022
24 Bend 4 9 8 117.56343 -0.00017
25 Bend 4 9 16 121.82523 0.00016
26 Bend 5 4 9 121.15966 -0.00041
27 Bend 5 6 7 114.46043 -0.00005
28 Bend 6 5 15 120.21507 -0.00004
29 Bend 6 7 8 122.66296 0.00016
30 Bend 6 7 14 117.59436 0.00031
31 Bend 7 8 9 120.45732 0.00067
32 Bend 7 8 10 123.30735 -0.00156
33 Bend 8 7 14 119.74268 -0.00047
34 Bend 8 9 16 120.61134 0.00001
35 Bend 8 10 11 118.76261 -0.00176
36 Bend 8 10 13 120.12357 0.00064
37 Bend 9 8 10 116.23528 0.00089
38 Bend 10 11 12 103.13132 -0.00157
39 Bend 11 10 13 121.11381 0.00112
40 Torsion 1 2 4 5 0.04584 -0.00000
41 Torsion 1 2 4 9 179.97568 -0.00001
42 Torsion 2 4 5 6 -179.98574 -0.00000
43 Torsion 2 4 5 15 0.04738 -0.00001
44 Torsion 2 4 9 8 -179.98260 0.00000
45 Torsion 2 4 9 16 0.01677 0.00000
46 Torsion 3 2 4 5 -179.94916 -0.00000
47 Torsion 3 2 4 9 -0.01931 -0.00000
48 Torsion 4 5 6 7 -0.01650 -0.00000
49 Torsion 4 9 8 7 -0.04248 -0.00000
50 Torsion 4 9 8 10 -179.96671 0.00000
51 Torsion 5 4 9 8 -0.05298 0.00000
52 Torsion 5 4 9 16 179.94639 -0.00000
53 Torsion 5 6 7 8 -0.08189 -0.00000
54 Torsion 5 6 7 14 179.89875 -0.00001
55 Torsion 6 5 4 9 0.08665 0.00000
56 Torsion 6 7 8 9 0.11535 0.00000
57 Torsion 6 7 8 10 -179.96597 -0.00000
58 Torsion 7 6 5 15 179.94908 0.00000
59 Torsion 7 8 9 16 179.95815 -0.00000
60 Torsion 7 8 10 11 0.08454 0.00001
61 Torsion 7 8 10 13 -179.89261 0.00002
62 Torsion 8 10 11 12 -0.11128 0.00002
63 Torsion 9 4 5 15 -179.88023 -0.00000
64 Torsion 9 8 7 14 -179.86489 0.00001
65 Torsion 9 8 10 11 -179.99361 0.00001
66 Torsion 9 8 10 13 0.02923 0.00001
67 Torsion 10 8 7 14 0.05379 0.00001
68 Torsion 10 8 9 16 0.03392 0.00001
69 Torsion 12 11 10 13 179.86564 0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24601E-07
Largest S eigenvalue : 8.84966E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.25D-07 1.24D-06 1.89D-06 5.44D-06 8.85D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 8121.1
Time prior to 1st pass: 8121.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1270205501 -1.48D+03 6.64D-05 1.36D-04 8154.9
d= 0,ls=0.0,diis 2 -716.1270358974 -1.53D-05 1.42D-05 1.23D-05 8188.8
d= 0,ls=0.0,diis 3 -716.1270324731 3.42D-06 9.36D-06 4.53D-05 8222.9
d= 0,ls=0.0,diis 4 -716.1270368850 -4.41D-06 2.37D-06 2.64D-06 8256.9
d= 0,ls=0.0,diis 5 -716.1270371040 -2.19D-07 8.54D-07 2.85D-07 8291.3
Total DFT energy = -716.127037104022
One electron energy = -2505.248450516995
Coulomb energy = 1116.817973674720
Exchange-Corr. energy = -90.540431686017
Nuclear repulsion energy = 762.843871424270
Numeric. integr. density = 93.999976340221
Total iterative time = 170.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905753D+01
MO Center= 1.8D+00, -1.8D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552702 11 O s 292 0.463224 11 O s
304 -0.058545 11 O s 300 0.047100 11 O s
275 0.036542 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905471D+01
MO Center= 4.6D-01, -2.8D+00, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552695 13 O s 331 0.463244 13 O s
343 -0.054910 13 O s 339 0.045491 13 O s
275 0.036978 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904315D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552692 1 O s 2 0.463248 1 O s
14 -0.056525 1 O s 10 0.044441 1 O s
43 0.041214 2 N s 45 0.028909 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904144D+01
MO Center= -2.2D+00, -4.6D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552693 3 O s 60 0.463247 3 O s
72 -0.055680 3 O s 68 0.044959 3 O s
43 0.041186 2 N s 45 -0.028177 2 N py
159 0.025784 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903434D+01
MO Center= 2.0D+00, 7.6D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552704 14 O s 360 0.463221 14 O s
368 0.040730 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444734D+01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559276 10 N s 263 0.457671 10 N s
271 0.049873 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443486D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559272 2 N s 31 0.457687 2 N s
39 0.050967 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013286D+01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565249 7 C s 176 0.452788 7 C s
184 0.055547 7 C s 180 0.034224 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011874D+01
MO Center= 5.6D-01, -5.1D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565173 8 C s 205 0.452523 8 C s
213 0.070720 8 C s 209 0.031733 8 C s
275 -0.026199 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010640D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565168 4 C s 89 0.452526 4 C s
97 0.074986 4 C s 43 -0.035638 2 N s
93 0.030983 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008330D+01
MO Center= -4.0D-01, -5.5D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565094 9 C s 234 0.452535 9 C s
238 0.044932 9 C s 155 0.026712 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005585D+01
MO Center= -2.6D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565174 5 C s 118 0.452835 5 C s
126 0.048898 5 C s 122 0.037650 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993727D+00
MO Center= 7.0D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565151 6 C s 147 0.453179 6 C s
151 0.040689 6 C s 155 0.036902 6 C s
242 0.027253 9 C s
Vector 14 Occ=2.000000D+00 E=-1.119230D+00
MO Center= 1.0D+00, -2.1D+00, 1.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386659 10 N s 335 0.275163 13 O s
296 0.257743 11 O s 271 0.164639 10 N s
339 0.165149 13 O s 300 0.150191 11 O s
263 -0.138425 10 N s 275 0.096699 10 N s
331 -0.094643 13 O s 262 -0.091622 10 N s
Vector 15 Occ=2.000000D+00 E=-1.108147D+00
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391078 2 N s 6 0.269708 1 O s
64 0.263784 3 O s 10 0.156989 1 O s
68 0.155199 3 O s 39 0.153261 2 N s
31 -0.139292 2 N s 43 0.100631 2 N s
2 -0.092457 1 O s 30 -0.092261 2 N s
Vector 16 Occ=2.000000D+00 E=-9.539726D-01
MO Center= 1.5D+00, -6.6D-01, 1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.363737 14 O s 335 -0.246243 13 O s
368 0.246916 14 O s 296 0.233371 11 O s
339 -0.192863 13 O s 300 0.184881 11 O s
360 -0.123401 14 O s 180 0.116269 7 C s
331 0.084675 13 O s 268 0.082747 10 N px
Vector 17 Occ=2.000000D+00 E=-9.340947D-01
MO Center= 1.4D+00, -8.1D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.349013 14 O s 296 -0.284926 11 O s
335 0.241805 13 O s 368 0.233655 14 O s
300 -0.217997 11 O s 339 0.185185 13 O s
360 -0.117901 14 O s 292 0.097575 11 O s
268 -0.096939 10 N px 270 -0.097314 10 N pz
Vector 18 Occ=2.000000D+00 E=-9.330820D-01
MO Center= -2.0D+00, 6.0D-01, -2.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.357590 3 O s 6 0.354134 1 O s
68 -0.266037 3 O s 10 0.261330 1 O s
37 0.206614 2 N py 33 0.144955 2 N py
60 0.122479 3 O s 2 -0.121088 1 O s
59 0.079332 3 O s 1 -0.078441 1 O s
Vector 19 Occ=2.000000D+00 E=-7.656940D-01
MO Center= -4.4D-02, -2.6D-02, -4.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.255561 8 C s 238 0.240913 9 C s
93 0.238734 4 C s 122 0.138251 5 C s
180 0.118949 7 C s 213 0.099892 8 C s
205 -0.096137 8 C s 242 0.093374 9 C s
234 -0.091171 9 C s 89 -0.088946 4 C s
Vector 20 Occ=2.000000D+00 E=-7.071697D-01
MO Center= -1.6D-01, -2.3D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.253417 4 C s 209 -0.231956 8 C s
267 -0.158694 10 N s 275 0.148706 10 N s
269 -0.134914 10 N py 43 -0.132281 2 N s
296 0.127988 11 O s 335 0.127148 13 O s
35 0.120845 2 N s 122 0.120977 5 C s
Vector 21 Occ=2.000000D+00 E=-6.426490D-01
MO Center= 1.1D-01, 7.9D-01, 4.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.256905 6 C s 180 0.221003 7 C s
122 0.200575 5 C s 35 -0.141351 2 N s
64 0.109369 3 O s 267 -0.106245 10 N s
68 0.097414 3 O s 147 -0.093660 6 C s
155 0.093415 6 C s 6 0.088244 1 O s
Vector 22 Occ=2.000000D+00 E=-5.962021D-01
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.325234 9 C s 267 -0.197359 10 N s
35 -0.154241 2 N s 296 0.142460 11 O s
122 -0.137629 5 C s 300 0.134875 11 O s
242 0.130245 9 C s 6 0.123209 1 O s
234 -0.118819 9 C s 10 0.109783 1 O s
Vector 23 Occ=2.000000D+00 E=-5.554950D-01
MO Center= 1.6D-01, 7.8D-01, 9.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.282837 7 C s 122 0.267920 5 C s
35 -0.180084 2 N s 126 0.129192 5 C s
64 0.126480 3 O s 68 0.123131 3 O s
364 0.111275 14 O s 267 0.107933 10 N s
184 -0.105746 7 C s 211 -0.102488 8 C py
Vector 24 Occ=2.000000D+00 E=-4.973969D-01
MO Center= 9.3D-01, -8.3D-01, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.223958 10 N s 300 -0.203025 11 O s
335 -0.194702 13 O s 339 -0.184137 13 O s
209 -0.169604 8 C s 296 -0.166967 11 O s
271 0.127191 10 N s 238 0.111448 9 C s
366 0.109793 14 O py 213 -0.104807 8 C s
Vector 25 Occ=2.000000D+00 E=-4.671651D-01
MO Center= -4.8D-01, 3.7D-01, -5.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.213031 6 C s 35 0.195235 2 N s
68 -0.192711 3 O s 64 -0.181582 3 O s
93 -0.165170 4 C s 10 -0.160081 1 O s
6 -0.150064 1 O s 182 0.128261 7 C py
66 0.110818 3 O py 39 0.109524 2 N s
Vector 26 Occ=2.000000D+00 E=-4.503051D-01
MO Center= -4.8D-02, -3.8D-01, -1.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.155047 11 O s 10 0.143478 1 O s
296 0.141241 11 O s 6 0.127548 1 O s
68 0.126038 3 O s 269 0.124584 10 N py
64 0.111567 3 O s 35 -0.110938 2 N s
8 0.109600 1 O py 66 -0.109170 3 O py
Vector 27 Occ=2.000000D+00 E=-4.284535D-01
MO Center= 9.5D-01, -1.8D+00, 1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240153 10 N px 270 -0.225809 10 N pz
264 0.157265 10 N px 272 0.152759 10 N px
266 -0.147879 10 N pz 274 -0.143629 10 N pz
336 0.130752 13 O px 297 0.126685 11 O px
338 -0.122718 13 O pz 299 -0.118992 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.219215D-01
MO Center= 1.0D-01, 8.6D-01, 2.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.172427 1 O s 151 0.161471 6 C s
6 0.155006 1 O s 367 0.128707 14 O pz
366 -0.123395 14 O py 8 0.115455 1 O py
95 -0.112805 4 C py 365 0.110043 14 O px
321 0.103960 12 H s 183 -0.099469 7 C pz
Vector 29 Occ=2.000000D+00 E=-4.165284D-01
MO Center= 2.9D-01, -1.7D+00, 4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.258765 13 O s 335 0.209484 13 O s
337 -0.189034 13 O py 269 0.170336 10 N py
130 0.154280 5 C s 300 -0.140921 11 O s
159 -0.137581 6 C s 333 -0.132905 13 O py
68 -0.122791 3 O s 341 -0.122330 13 O py
Vector 30 Occ=2.000000D+00 E=-4.161911D-01
MO Center= -1.8D+00, 5.9D-01, -2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.241490 2 N px 38 -0.228197 2 N pz
32 0.158194 2 N px 40 0.154238 2 N px
34 -0.149485 2 N pz 42 -0.145385 2 N pz
7 0.130755 1 O px 65 0.129244 3 O px
9 -0.123139 1 O pz 67 -0.121564 3 O pz
Vector 31 Occ=2.000000D+00 E=-4.003011D-01
MO Center= -6.1D-01, -3.4D-01, -6.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.186538 3 O s 37 0.167641 2 N py
66 -0.153489 3 O py 64 0.149265 3 O s
300 -0.139553 11 O s 10 -0.137210 1 O s
93 -0.129241 4 C s 296 -0.114686 11 O s
33 0.109452 2 N py 270 0.109239 10 N pz
Vector 32 Occ=2.000000D+00 E=-3.892626D-01
MO Center= -7.1D-01, 6.6D-01, -8.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.152932 2 N py 93 0.147368 4 C s
10 -0.136088 1 O s 68 0.135700 3 O s
389 -0.129991 15 H s 8 -0.128879 1 O py
124 -0.120281 5 C py 122 -0.112611 5 C s
64 0.108634 3 O s 240 0.106079 9 C py
Vector 33 Occ=2.000000D+00 E=-3.621419D-01
MO Center= 2.0D-01, 3.3D-02, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.129680 9 C pz 368 0.129464 14 O s
239 0.126382 9 C px 366 0.119056 14 O py
182 0.118333 7 C py 364 0.116954 14 O s
399 -0.110511 16 H s 212 -0.101429 8 C pz
210 -0.100277 8 C px 130 -0.097941 5 C s
Vector 34 Occ=2.000000D+00 E=-3.028843D-01
MO Center= -1.6D-01, 5.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.194150 4 C py 240 -0.189673 9 C py
124 -0.148647 5 C py 91 0.134488 4 C py
236 -0.134072 9 C py 399 0.129477 16 H s
180 0.117766 7 C s 99 0.114543 4 C py
398 0.114031 16 H s 244 -0.111608 9 C py
Vector 35 Occ=2.000000D+00 E=-2.916517D-01
MO Center= 1.2D+00, 5.0D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.200073 14 O px 367 -0.188750 14 O pz
369 0.174189 14 O px 371 -0.164330 14 O pz
181 0.152446 7 C px 183 -0.143868 7 C pz
361 0.136318 14 O px 363 -0.128603 14 O pz
177 0.098791 7 C px 179 -0.093222 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.692312D-01
MO Center= 1.0D+00, 8.2D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.198182 14 O py 368 0.168265 14 O s
365 0.154280 14 O px 370 0.150001 14 O py
367 0.143706 14 O pz 130 -0.140062 5 C s
362 0.138411 14 O py 369 0.128535 14 O px
371 0.121152 14 O pz 188 0.117852 7 C s
Vector 37 Occ=2.000000D+00 E=-2.541181D-01
MO Center= 5.3D-01, 6.9D-01, 4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.179608 11 O py 302 0.171419 11 O py
389 0.147326 15 H s 124 0.139507 5 C py
182 0.136824 7 C py 294 0.125033 11 O py
125 -0.112545 5 C pz 154 0.110670 6 C pz
388 0.110518 15 H s 366 -0.107786 14 O py
Vector 38 Occ=2.000000D+00 E=-2.353609D-01
MO Center= 3.7D-01, 1.3D-01, 3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.155478 14 O px 367 -0.146884 14 O pz
369 0.138873 14 O px 94 -0.133476 4 C px
239 -0.134137 9 C px 371 -0.131219 14 O pz
96 0.125431 4 C pz 241 0.125964 9 C pz
361 0.106210 14 O px 297 0.100562 11 O px
Vector 39 Occ=2.000000D+00 E=-2.139465D-01
MO Center= 4.9D-01, -1.4D+00, 6.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.200365 13 O py 298 0.183544 11 O py
341 0.174052 13 O py 302 0.172934 11 O py
338 -0.166546 13 O pz 342 -0.158513 13 O pz
333 0.140613 13 O py 275 -0.131320 10 N s
294 0.128913 11 O py 366 0.121312 14 O py
Vector 40 Occ=2.000000D+00 E=-2.137028D-01
MO Center= 1.1D+00, -2.0D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.225650 13 O px 297 0.216799 11 O px
299 -0.210102 11 O pz 340 -0.204487 13 O px
301 0.201005 11 O px 338 0.195515 13 O pz
303 -0.193859 11 O pz 342 0.176328 13 O pz
332 -0.154944 13 O px 293 0.148961 11 O px
Vector 41 Occ=2.000000D+00 E=-2.021370D-01
MO Center= -1.5D+00, -9.4D-02, -1.6D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.193840 2 N s 67 -0.190075 3 O pz
65 -0.175085 3 O px 71 -0.174382 3 O pz
9 -0.173311 1 O pz 7 -0.165598 1 O px
69 -0.159508 3 O px 13 -0.154448 1 O pz
11 -0.149122 1 O px 63 -0.134025 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.016122D-01
MO Center= -2.2D+00, 5.9D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232582 3 O px 7 0.225927 1 O px
67 0.218952 3 O pz 9 -0.212046 1 O pz
69 -0.211755 3 O px 11 0.204850 1 O px
71 0.199327 3 O pz 13 -0.192241 1 O pz
61 -0.159796 3 O px 3 0.155114 1 O px
Vector 43 Occ=2.000000D+00 E=-1.910728D-01
MO Center= 9.9D-01, -1.4D+00, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.310999 11 O py 302 0.301124 11 O py
294 0.215770 11 O py 338 0.183621 13 O pz
336 0.167086 13 O px 342 0.164978 13 O pz
366 0.150743 14 O py 340 0.148470 13 O px
334 0.127932 13 O pz 248 0.125783 9 C py
Vector 44 Occ=2.000000D+00 E=-1.781700D-01
MO Center= -2.0D+00, 6.2D-01, -2.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.333845 6 C s 130 0.309884 5 C s
188 -0.263920 7 C s 101 0.260045 4 C s
133 0.251939 5 C pz 131 0.248639 5 C px
8 -0.212942 1 O py 66 -0.205461 3 O py
162 0.186881 6 C pz 12 -0.184669 1 O py
Vector 45 Occ=2.000000D+00 E=-1.475739D-01
MO Center= 1.2D-01, 3.0D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177817 8 C px 212 -0.167184 8 C pz
214 0.157560 8 C px 216 -0.148235 8 C pz
123 -0.147396 5 C px 125 0.138804 5 C pz
127 -0.117298 5 C px 206 0.116181 8 C px
94 -0.111193 4 C px 129 0.110515 5 C pz
Vector 46 Occ=2.000000D+00 E=-1.113269D-01
MO Center= 3.9D-01, 8.8D-01, 3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.142657 6 C px 365 -0.140168 14 O px
369 -0.135855 14 O px 154 -0.134170 6 C pz
367 0.132352 14 O pz 371 0.128198 14 O pz
239 -0.116992 9 C px 181 0.115554 7 C px
156 0.112961 6 C px 185 0.111477 7 C px
Vector 47 Occ=2.000000D+00 E=-4.771287D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.353021 6 C s 153 0.267550 6 C py
151 0.233231 6 C s 157 0.231661 6 C py
149 0.188977 6 C py 159 0.118915 6 C s
152 0.112950 6 C px 122 -0.104586 5 C s
372 -0.098831 14 O s 154 0.094746 6 C pz
Vector 48 Occ=0.000000D+00 E= 9.910932D-03
MO Center= 3.0D-01, -1.2D+00, 4.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.243835 10 N px 274 -0.229084 10 N pz
268 0.212975 10 N px 270 -0.200162 10 N pz
340 -0.161993 13 O px 301 -0.160867 11 O px
342 0.152248 13 O pz 303 0.151204 11 O pz
336 -0.145092 13 O px 297 -0.144151 11 O px
Vector 49 Occ=0.000000D+00 E= 2.876905D-02
MO Center= -9.0D-01, 5.0D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238788 2 N px 42 -0.224511 2 N pz
36 0.205586 2 N px 38 -0.193357 2 N pz
69 -0.157271 3 O px 11 -0.153395 1 O px
185 0.149614 7 C px 71 0.147914 3 O pz
13 0.144230 1 O pz 65 -0.140556 3 O px
Vector 50 Occ=0.000000D+00 E= 1.052170D-01
MO Center= -8.3D-03, -1.1D+00, 9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.416877 16 H s 248 3.359559 9 C py
275 -3.031514 10 N s 219 -2.662424 8 C py
43 -2.449472 2 N s 247 1.738291 9 C px
130 -1.721869 5 C s 391 1.716072 15 H s
104 -1.578796 4 C pz 102 -1.545195 4 C px
Vector 51 Occ=0.000000D+00 E= 1.172523D-01
MO Center= 6.4D-01, 1.7D+00, 5.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.553303 15 H s 132 -3.650811 5 C py
133 3.537540 5 C pz 131 3.005925 5 C px
323 -2.656699 12 H s 159 -2.490042 6 C s
191 2.261539 7 C pz 43 -2.051980 2 N s
189 2.003559 7 C px 104 -1.849896 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.239774D-01
MO Center= 1.9D-02, 8.8D-02, 1.2D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.698231 16 H s 159 5.043194 6 C s
391 -4.905481 15 H s 248 4.592927 9 C py
133 -4.506625 5 C pz 130 -4.087352 5 C s
131 -4.065047 5 C px 188 3.863361 7 C s
101 -3.499663 4 C s 190 3.172624 7 C py
Vector 53 Occ=0.000000D+00 E= 1.268808D-01
MO Center= 3.5D-01, 3.0D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.583109 8 C px 220 -0.549717 8 C pz
247 -0.452015 9 C px 249 0.431169 9 C pz
131 0.349598 5 C px 160 -0.328519 6 C px
133 -0.326411 5 C pz 162 0.308049 6 C pz
214 0.286871 8 C px 216 -0.269519 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.385065D-01
MO Center= -2.0D-01, 6.7D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.857914 4 C px 104 -0.786606 4 C pz
247 -0.532949 9 C px 249 0.488415 9 C pz
131 -0.432267 5 C px 133 0.391197 5 C pz
44 -0.314761 2 N px 98 0.303556 4 C px
46 0.293186 2 N pz 100 -0.283021 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.537262D-01
MO Center= 8.2D-03, -4.0D-01, 4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.461436 10 N s 43 6.709565 2 N s
130 -4.150427 5 C s 219 3.843865 8 C py
101 -3.548663 4 C s 401 3.516598 16 H s
246 -2.981244 9 C s 104 2.521321 4 C pz
217 -2.450914 8 C s 102 2.410834 4 C px
Vector 56 Occ=0.000000D+00 E= 1.565471D-01
MO Center= -4.1D-01, -1.9D-01, -4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.274107 2 N s 104 5.288898 4 C pz
102 4.679934 4 C px 159 4.691347 6 C s
130 -4.531335 5 C s 219 -4.358042 8 C py
220 3.933632 8 C pz 101 -3.672884 4 C s
275 -3.669082 10 N s 218 3.301435 8 C px
Vector 57 Occ=0.000000D+00 E= 1.694111D-01
MO Center= -8.6D-02, 3.3D-02, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.428905 9 C px 249 -0.391538 9 C pz
189 0.343239 7 C px 191 -0.309814 7 C pz
131 0.213713 5 C px 243 -0.196817 9 C px
245 0.186938 9 C pz 133 -0.152555 5 C pz
127 -0.127373 5 C px 104 -0.120472 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.741959D-01
MO Center= 1.2D+00, 8.4D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.272055 6 C s 130 -4.763261 5 C s
191 -3.537610 7 C pz 101 -3.362378 4 C s
103 -3.209089 4 C py 189 -3.091807 7 C px
14 -2.882193 1 O s 133 -2.852414 5 C pz
188 2.842151 7 C s 219 -2.819568 8 C py
Vector 59 Occ=0.000000D+00 E= 1.979859D-01
MO Center= 1.6D-01, 5.8D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.029470 8 C px 220 -0.916211 8 C pz
102 -0.717895 4 C px 104 0.651068 4 C pz
191 -0.531239 7 C pz 189 0.514935 7 C px
131 -0.453384 5 C px 276 -0.428139 10 N px
278 0.388082 10 N pz 44 0.381621 2 N px
Vector 60 Occ=0.000000D+00 E= 2.005940D-01
MO Center= 1.6D-01, 8.1D-01, 8.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.561074 5 C s 159 -9.160101 6 C s
101 8.275508 4 C s 275 6.415012 10 N s
190 -5.743985 7 C py 162 5.706528 6 C pz
160 5.341706 6 C px 188 -5.191796 7 C s
103 5.006955 4 C py 133 4.559814 5 C pz
Vector 61 Occ=0.000000D+00 E= 2.014025D-01
MO Center= 2.3D-01, 7.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.991480 9 C px 249 -0.941917 9 C pz
160 -0.484463 6 C px 189 -0.466788 7 C px
191 0.460278 7 C pz 162 0.447426 6 C pz
104 0.344680 4 C pz 102 -0.339674 4 C px
218 0.212572 8 C px 220 -0.182829 8 C pz
Vector 62 Occ=0.000000D+00 E= 2.049074D-01
MO Center= -9.1D-02, 1.1D+00, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.242768 2 N s 130 -11.258156 5 C s
159 10.589069 6 C s 101 -8.412967 4 C s
188 7.714944 7 C s 162 -6.340403 6 C pz
131 -6.174143 5 C px 133 -6.147312 5 C pz
160 -5.819298 6 C px 103 -5.537130 4 C py
Vector 63 Occ=0.000000D+00 E= 2.125675D-01
MO Center= -2.5D-01, -8.5D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.793980 2 N s 104 6.176129 4 C pz
275 -6.194083 10 N s 159 5.989749 6 C s
102 5.387188 4 C px 220 5.238087 8 C pz
218 4.707112 8 C px 103 -4.664786 4 C py
133 -4.367566 5 C pz 249 -4.311982 9 C pz
Vector 64 Occ=0.000000D+00 E= 2.228903D-01
MO Center= -9.9D-01, -1.0D+00, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.473968 9 C py 401 7.361904 16 H s
275 -5.627950 10 N s 219 -5.092615 8 C py
43 -3.450634 2 N s 14 3.311818 1 O s
130 -3.067699 5 C s 246 -2.933868 9 C s
247 2.678793 9 C px 220 2.472011 8 C pz
Vector 65 Occ=0.000000D+00 E= 2.331497D-01
MO Center= -3.3D-01, 1.8D+00, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.392712 6 C s 133 -12.141925 5 C pz
131 -11.176650 5 C px 130 -10.793538 5 C s
188 10.827003 7 C s 101 -9.957325 4 C s
190 8.169241 7 C py 391 -8.120505 15 H s
162 -6.845640 6 C pz 160 -6.305840 6 C px
Vector 66 Occ=0.000000D+00 E= 2.414505D-01
MO Center= 5.8D-02, 8.1D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.444448 4 C px 218 -2.431506 8 C px
189 2.416582 7 C px 104 -2.299958 4 C pz
191 -2.277229 7 C pz 220 2.284671 8 C pz
131 -1.790448 5 C px 133 1.697536 5 C pz
44 -0.574377 2 N px 46 0.539719 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.422121D-01
MO Center= 3.5D-01, 8.3D-01, 2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.032930 10 N s 391 7.417562 15 H s
132 -7.287736 5 C py 133 6.379604 5 C pz
248 -5.932429 9 C py 219 5.788371 8 C py
131 5.347382 5 C px 159 -5.111783 6 C s
103 4.921148 4 C py 304 -4.782819 11 O s
Vector 68 Occ=0.000000D+00 E= 2.473044D-01
MO Center= 1.5D-01, 6.7D-01, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.773878 9 C px 249 -2.625681 9 C pz
218 -2.299252 8 C px 220 2.120216 8 C pz
102 -1.919043 4 C px 104 1.824097 4 C pz
160 1.233174 6 C px 162 -1.083339 6 C pz
276 0.386756 10 N px 243 -0.336588 9 C px
Vector 69 Occ=0.000000D+00 E= 2.496932D-01
MO Center= 2.9D-01, 4.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.006996 10 N s 159 -10.153470 6 C s
130 8.750106 5 C s 101 6.456630 4 C s
219 6.259228 8 C py 132 5.272869 5 C py
304 -4.785208 11 O s 220 -4.703917 8 C pz
188 -4.415497 7 C s 162 4.316759 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.550365D-01
MO Center= 6.3D-01, -4.7D-01, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.317530 11 O s 343 -6.740100 13 O s
276 -5.098027 10 N px 278 -5.110847 10 N pz
401 -4.581952 16 H s 72 -3.462479 3 O s
188 3.438601 7 C s 277 -3.387260 10 N py
162 -2.866127 6 C pz 132 -2.723018 5 C py
Vector 71 Occ=0.000000D+00 E= 2.627489D-01
MO Center= 2.4D-01, 9.9D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.592463 10 N s 43 10.012655 2 N s
219 9.006538 8 C py 130 -8.600201 5 C s
188 6.541114 7 C s 101 -6.201155 4 C s
133 -6.099303 5 C pz 161 6.122617 6 C py
131 -5.938177 5 C px 14 -5.671511 1 O s
Vector 72 Occ=0.000000D+00 E= 2.648430D-01
MO Center= 4.2D-01, 1.0D+00, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.974022 8 C px 189 -5.616296 7 C px
220 -5.563052 8 C pz 102 5.446362 4 C px
104 -5.352290 4 C pz 191 5.366010 7 C pz
247 -4.989118 9 C px 249 4.776444 9 C pz
131 -4.698003 5 C px 160 4.613565 6 C px
Vector 73 Occ=0.000000D+00 E= 2.667692D-01
MO Center= 5.6D-02, 1.7D-01, 4.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.786018 2 N s 104 7.761913 4 C pz
102 7.476428 4 C px 275 6.208883 10 N s
72 -6.168818 3 O s 248 -5.322594 9 C py
401 -4.304985 16 H s 101 -3.795185 4 C s
131 -3.341493 5 C px 191 -3.323820 7 C pz
Vector 74 Occ=0.000000D+00 E= 2.787154D-01
MO Center= -1.4D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.170761 4 C px 218 2.140179 8 C px
104 -1.710798 4 C pz 220 -1.715050 8 C pz
247 -1.509544 9 C px 249 1.174509 9 C pz
44 -1.035226 2 N px 276 -1.040016 10 N px
131 -1.017551 5 C px 46 0.921824 2 N pz
Vector 75 Occ=0.000000D+00 E= 2.801273D-01
MO Center= 8.1D-02, -2.4D-01, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.281176 8 C pz 249 -7.933795 9 C pz
218 7.537278 8 C px 247 -7.322807 9 C px
304 6.952781 11 O s 104 6.112891 4 C pz
275 -6.077490 10 N s 276 -5.653826 10 N px
278 -5.655675 10 N pz 102 5.367564 4 C px
Vector 76 Occ=0.000000D+00 E= 2.835408D-01
MO Center= -2.4D-01, 4.5D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.249881 5 C s 103 12.511645 4 C py
45 -10.003179 2 N py 14 8.915977 1 O s
275 -8.875904 10 N s 101 8.101318 4 C s
188 -8.072152 7 C s 248 -7.966375 9 C py
159 -7.621389 6 C s 43 -7.535944 2 N s
Vector 77 Occ=0.000000D+00 E= 2.906930D-01
MO Center= 1.2D-01, -3.6D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.490471 2 N s 133 -7.394273 5 C pz
131 -7.160740 5 C px 104 6.891615 4 C pz
102 6.373237 4 C px 72 -6.292951 3 O s
101 -5.999973 4 C s 159 5.636532 6 C s
130 -5.421015 5 C s 45 -4.519748 2 N py
Vector 78 Occ=0.000000D+00 E= 2.991182D-01
MO Center= -6.0D-01, 3.8D-01, -6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.024577 11 O s 343 -5.625130 13 O s
276 -4.897634 10 N px 278 -4.912183 10 N pz
277 -3.121823 10 N py 14 3.049668 1 O s
190 -3.062914 7 C py 130 -2.980867 5 C s
219 2.962119 8 C py 189 -2.928890 7 C px
Vector 79 Occ=0.000000D+00 E= 3.076276D-01
MO Center= 2.8D-01, 2.4D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.793694 6 C s 130 -21.510883 5 C s
101 -17.118303 4 C s 43 16.809783 2 N s
188 16.443525 7 C s 275 -15.438002 10 N s
162 -14.961043 6 C pz 131 -14.530223 5 C px
133 -14.416510 5 C pz 160 -13.563171 6 C px
Vector 80 Occ=0.000000D+00 E= 3.097402D-01
MO Center= 1.4D-01, 1.1D+00, 4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.633724 5 C px 162 2.419554 6 C pz
102 -1.875797 4 C px 160 -1.843164 6 C px
133 -1.807508 5 C pz 247 1.721394 9 C px
249 -1.698656 9 C pz 104 1.465497 4 C pz
218 -1.444974 8 C px 191 -1.303057 7 C pz
Vector 81 Occ=0.000000D+00 E= 3.174090D-01
MO Center= 7.8D-01, -3.2D-01, 8.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.571132 10 N s 130 -14.189168 5 C s
219 12.085890 8 C py 162 -10.572869 6 C pz
188 9.902318 7 C s 160 -9.228108 6 C px
101 -8.938355 4 C s 304 -8.521236 11 O s
161 8.137441 6 C py 132 -7.264252 5 C py
Vector 82 Occ=0.000000D+00 E= 3.212472D-01
MO Center= -3.9D-01, 1.1D+00, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.103845 6 C s 130 -26.582363 5 C s
188 25.655581 7 C s 101 -20.074515 4 C s
133 -17.376966 5 C pz 131 -17.248659 5 C px
162 -16.559556 6 C pz 43 -15.115957 2 N s
160 -14.876553 6 C px 190 13.488671 7 C py
Vector 83 Occ=0.000000D+00 E= 3.269824D-01
MO Center= -3.1D-02, -3.4D-01, -3.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.900552 11 O px 189 -0.858060 7 C px
307 -0.852716 11 O pz 102 0.838229 4 C px
191 0.825017 7 C pz 104 -0.724390 4 C pz
15 -0.655977 1 O px 17 0.610387 1 O pz
160 0.536081 6 C px 344 -0.459834 13 O px
Vector 84 Occ=0.000000D+00 E= 3.379489D-01
MO Center= -3.9D-01, -8.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.603132 4 C px 104 -3.406978 4 C pz
218 -3.389494 8 C px 220 3.190700 8 C pz
189 1.783954 7 C px 191 -1.706597 7 C pz
133 1.674297 5 C pz 131 -1.515820 5 C px
44 -1.357164 2 N px 46 1.243515 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.401652D-01
MO Center= -2.8D-01, 1.3D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.498339 5 C s 43 -13.114000 2 N s
101 12.879760 4 C s 159 -12.922728 6 C s
190 -10.847674 7 C py 188 -10.001688 7 C s
162 9.677313 6 C pz 160 8.919143 6 C px
131 6.949153 5 C px 133 6.937409 5 C pz
Vector 86 Occ=0.000000D+00 E= 3.448690D-01
MO Center= 1.4D-01, 7.2D-01, 9.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.842724 5 C s 159 -45.424373 6 C s
188 -39.693657 7 C s 101 35.425897 4 C s
162 30.722010 6 C pz 131 30.517014 5 C px
133 30.139723 5 C pz 160 27.191717 6 C px
132 24.518570 5 C py 161 -19.385322 6 C py
Vector 87 Occ=0.000000D+00 E= 3.584573D-01
MO Center= 7.7D-01, -2.8D-01, 8.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.458374 5 C s 159 -14.385721 6 C s
188 -13.216973 7 C s 101 12.658796 4 C s
162 10.796433 6 C pz 133 9.854650 5 C pz
131 9.704108 5 C px 160 9.734655 6 C px
190 -9.688083 7 C py 275 -7.785027 10 N s
Vector 88 Occ=0.000000D+00 E= 3.709824D-01
MO Center= -5.0D-01, -3.6D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.846057 7 C px 191 -2.455929 7 C pz
160 -2.014294 6 C px 162 1.986193 6 C pz
247 -1.471307 9 C px 131 1.339440 5 C px
220 1.276992 8 C pz 73 1.076166 3 O px
75 -1.053766 3 O pz 133 -1.058762 5 C pz
Vector 89 Occ=0.000000D+00 E= 3.718837D-01
MO Center= -8.4D-02, -4.0D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.118445 5 C s 249 -7.026887 9 C pz
247 -6.519313 9 C px 43 -6.149802 2 N s
101 5.141099 4 C s 304 4.959698 11 O s
401 -4.880892 16 H s 278 -4.338036 10 N pz
276 -4.199237 10 N px 190 -3.521764 7 C py
Vector 90 Occ=0.000000D+00 E= 3.772508D-01
MO Center= 8.8D-02, -2.8D-02, 9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.723793 6 C pz 160 6.991088 6 C px
130 6.840982 5 C s 304 6.219276 11 O s
189 -5.790406 7 C px 191 -5.734609 7 C pz
343 -5.681282 13 O s 132 5.447947 5 C py
277 -5.406326 10 N py 159 -5.162567 6 C s
Vector 91 Occ=0.000000D+00 E= 3.809469D-01
MO Center= -3.6D-01, 3.7D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.219176 5 C s 159 -24.765293 6 C s
101 21.105977 4 C s 188 -18.454908 7 C s
131 16.673186 5 C px 133 16.265543 5 C pz
132 15.581471 5 C py 162 15.237313 6 C pz
160 13.472327 6 C px 190 -12.493946 7 C py
Vector 92 Occ=0.000000D+00 E= 3.888452D-01
MO Center= -6.8D-01, 2.2D-02, -7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.242617 9 C py 130 -5.740653 5 C s
401 5.755330 16 H s 247 4.855956 9 C px
249 4.364038 9 C pz 190 4.068092 7 C py
400 4.053347 16 H s 219 -4.014947 8 C py
133 3.729633 5 C pz 155 -3.691343 6 C s
Vector 93 Occ=0.000000D+00 E= 3.932684D-01
MO Center= 8.9D-01, -1.3D-01, 9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.442846 6 C s 130 20.862877 5 C s
101 16.871058 4 C s 188 -16.268732 7 C s
133 15.412367 5 C pz 131 15.066464 5 C px
162 11.995775 6 C pz 190 -11.853622 7 C py
160 10.735539 6 C px 103 8.673233 4 C py
Vector 94 Occ=0.000000D+00 E= 3.962736D-01
MO Center= 4.4D-01, -1.5D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.597913 10 N px 278 -2.538307 10 N pz
44 1.873666 2 N px 46 -1.769109 2 N pz
305 -1.525784 11 O px 307 1.431710 11 O pz
15 -1.243212 1 O px 17 1.166105 1 O pz
344 -0.977045 13 O px 189 -0.947046 7 C px
Vector 95 Occ=0.000000D+00 E= 4.015367D-01
MO Center= 9.2D-02, 6.6D-01, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.032848 6 C s 130 13.528575 5 C s
133 12.496920 5 C pz 101 11.778702 4 C s
131 11.752230 5 C px 190 -10.423443 7 C py
188 -9.883006 7 C s 162 8.089494 6 C pz
160 7.339400 6 C px 249 -7.170581 9 C pz
Vector 96 Occ=0.000000D+00 E= 4.073556D-01
MO Center= 1.1D-02, -9.7D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.883573 8 C px 220 -6.442577 8 C pz
276 -5.322082 10 N px 278 4.985761 10 N pz
189 -3.635147 7 C px 191 3.428402 7 C pz
44 3.388465 2 N px 46 -3.163982 2 N pz
102 -2.374149 4 C px 104 2.201480 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.081935D-01
MO Center= -2.0D-01, 6.2D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.302434 5 C s 159 -22.058436 6 C s
188 -17.902657 7 C s 103 16.872297 4 C py
133 16.313676 5 C pz 101 15.840739 4 C s
131 15.255178 5 C px 45 -12.021339 2 N py
162 10.777545 6 C pz 190 -10.114998 7 C py
Vector 98 Occ=0.000000D+00 E= 4.219177D-01
MO Center= 2.8D-01, 4.7D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.730900 5 C s 277 -6.949106 10 N py
343 -6.706794 13 O s 159 -6.480823 6 C s
219 6.138419 8 C py 190 -6.060745 7 C py
45 -5.240769 2 N py 103 5.107924 4 C py
162 4.917166 6 C pz 275 4.879901 10 N s
Vector 99 Occ=0.000000D+00 E= 4.306895D-01
MO Center= 4.4D-02, 3.0D-01, 2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.016622 4 C px 104 -5.586967 4 C pz
189 -5.187476 7 C px 218 5.041142 8 C px
191 4.872336 7 C pz 220 -4.621005 8 C pz
44 -4.409878 2 N px 247 -4.322903 9 C px
46 4.155952 2 N pz 249 4.009274 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.317729D-01
MO Center= 5.2D-01, -1.1D+00, 6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.959168 5 C s 159 -12.151541 6 C s
101 9.867389 4 C s 190 -8.409927 7 C py
188 -7.939181 7 C s 131 7.537091 5 C px
133 7.408064 5 C pz 162 7.109389 6 C pz
132 6.958987 5 C py 160 6.434877 6 C px
Vector 101 Occ=0.000000D+00 E= 4.403292D-01
MO Center= -1.9D-01, -2.6D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.778472 6 C s 103 -12.601485 4 C py
248 11.495273 9 C py 133 -11.355977 5 C pz
130 -11.094181 5 C s 131 -10.533520 5 C px
188 10.408278 7 C s 220 9.880974 8 C pz
101 -9.202815 4 C s 218 8.738585 8 C px
Vector 102 Occ=0.000000D+00 E= 4.480018D-01
MO Center= -2.8D-02, 6.3D-02, -3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.237516 5 C s 159 -20.165197 6 C s
190 -16.589698 7 C py 101 15.738526 4 C s
131 14.264435 5 C px 133 14.243710 5 C pz
162 14.162840 6 C pz 188 -14.180025 7 C s
160 12.770562 6 C px 103 11.191450 4 C py
Vector 103 Occ=0.000000D+00 E= 4.574239D-01
MO Center= 4.2D-01, -1.6D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.048680 6 C s 130 -23.931470 5 C s
101 -19.955228 4 C s 188 19.900433 7 C s
132 -18.253558 5 C py 162 -17.050904 6 C pz
131 -15.905090 5 C px 133 -15.200885 5 C pz
160 -15.142731 6 C px 372 -10.327862 14 O s
Vector 104 Occ=0.000000D+00 E= 4.616126D-01
MO Center= 5.9D-01, 1.0D+00, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 6.386087 7 C py 45 6.131547 2 N py
103 -5.413905 4 C py 372 -5.358936 14 O s
132 4.546020 5 C py 159 4.453591 6 C s
130 -4.146371 5 C s 14 -3.980021 1 O s
161 -3.983279 6 C py 276 3.906653 10 N px
Vector 105 Occ=0.000000D+00 E= 4.659180D-01
MO Center= -1.6D-01, -9.8D-01, -7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.228239 10 N s 219 7.547663 8 C py
304 -7.194472 11 O s 277 -6.843262 10 N py
159 -6.210704 6 C s 213 5.553780 8 C s
343 -5.579466 13 O s 14 5.359827 1 O s
104 -5.295042 4 C pz 103 5.255870 4 C py
Vector 106 Occ=0.000000D+00 E= 4.778088D-01
MO Center= -8.8D-01, 5.6D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.554397 6 C s 130 35.158146 5 C s
188 -29.637094 7 C s 133 27.430836 5 C pz
101 26.933881 4 C s 131 26.921954 5 C px
162 19.864123 6 C pz 160 17.670593 6 C px
190 -16.683180 7 C py 103 15.745464 4 C py
Vector 107 Occ=0.000000D+00 E= 4.973239D-01
MO Center= -5.3D-01, 1.2D-02, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.558554 2 N s 72 -8.188175 3 O s
220 -7.064179 8 C pz 159 -6.998512 6 C s
218 -6.171230 8 C px 249 6.105382 9 C pz
191 5.768431 7 C pz 278 5.608074 10 N pz
247 5.275746 9 C px 189 5.216316 7 C px
Vector 108 Occ=0.000000D+00 E= 5.042694D-01
MO Center= -1.4D-01, 4.8D-02, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.308370 2 N s 104 10.354829 4 C pz
219 -9.696006 8 C py 14 -9.372750 1 O s
102 9.335354 4 C px 248 8.188386 9 C py
46 -7.268637 2 N pz 44 -6.491507 2 N px
72 -6.322396 3 O s 249 -6.081269 9 C pz
Vector 109 Occ=0.000000D+00 E= 5.071267D-01
MO Center= -9.6D-02, -4.6D-01, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.364696 5 C s 188 -23.033102 7 C s
159 -22.896031 6 C s 133 20.398605 5 C pz
101 19.798131 4 C s 131 19.711460 5 C px
162 15.033031 6 C pz 160 13.267143 6 C px
190 -10.946960 7 C py 161 -9.764677 6 C py
Vector 110 Occ=0.000000D+00 E= 5.115646D-01
MO Center= 8.7D-01, 2.5D-01, 9.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.007682 10 N s 219 10.675207 8 C py
248 -7.340263 9 C py 372 -6.459983 14 O s
43 -6.220536 2 N s 72 5.529056 3 O s
220 -4.920004 8 C pz 304 -4.268447 11 O s
133 4.000713 5 C pz 191 3.926037 7 C pz
Vector 111 Occ=0.000000D+00 E= 5.267376D-01
MO Center= -3.5D-01, 1.9D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.327944 6 C s 275 -16.894762 10 N s
130 -14.475169 5 C s 101 -12.015458 4 C s
43 11.883414 2 N s 188 11.550654 7 C s
343 10.056393 13 O s 133 -9.961015 5 C pz
131 -9.687464 5 C px 72 -6.700142 3 O s
Vector 112 Occ=0.000000D+00 E= 5.350226D-01
MO Center= 1.1D-01, -7.6D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.933453 10 N s 343 -11.087722 13 O s
43 -10.826530 2 N s 372 -10.080847 14 O s
219 9.052100 8 C py 304 -8.490265 11 O s
104 -7.940498 4 C pz 102 -7.112711 4 C px
322 7.072143 12 H s 242 6.388519 9 C s
Vector 113 Occ=0.000000D+00 E= 5.554829D-01
MO Center= 5.9D-01, 3.8D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.437731 6 C s 275 -16.449825 10 N s
130 -14.835229 5 C s 101 -10.823746 4 C s
188 10.513970 7 C s 184 10.057693 7 C s
131 -9.701243 5 C px 103 -9.608885 4 C py
133 -9.599192 5 C pz 219 -8.891880 8 C py
Vector 114 Occ=0.000000D+00 E= 5.669603D-01
MO Center= -2.6D-01, 6.0D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.377839 2 N s 275 -11.289851 10 N s
188 -9.300374 7 C s 242 8.488695 9 C s
126 -7.661991 5 C s 130 7.249956 5 C s
72 -7.179961 3 O s 343 6.820311 13 O s
104 6.181110 4 C pz 102 6.086254 4 C px
Vector 115 Occ=0.000000D+00 E= 5.832337D-01
MO Center= -4.4D-01, 4.4D-02, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.335520 2 N s 275 21.437413 10 N s
130 -18.353956 5 C s 14 -17.510651 1 O s
101 -11.222817 4 C s 304 -11.160304 11 O s
188 10.471171 7 C s 159 9.685005 6 C s
242 -9.605204 9 C s 133 -9.500248 5 C pz
Vector 116 Occ=0.000000D+00 E= 5.879144D-01
MO Center= -2.9D-01, 3.1D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.715286 3 O s 14 -8.267068 1 O s
45 8.072862 2 N py 155 5.652147 6 C s
130 -4.997777 5 C s 343 4.803725 13 O s
159 4.706819 6 C s 43 -4.495014 2 N s
188 3.880151 7 C s 103 -3.328384 4 C py
Vector 117 Occ=0.000000D+00 E= 5.980225D-01
MO Center= -6.9D-01, 2.8D-01, -7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.103865 3 O s 159 -17.146660 6 C s
45 16.040073 2 N py 188 -14.935091 7 C s
43 -14.565051 2 N s 133 13.688256 5 C pz
131 13.556456 5 C px 101 12.672725 4 C s
130 11.232229 5 C s 14 -10.243953 1 O s
Vector 118 Occ=0.000000D+00 E= 6.174929D-01
MO Center= 8.2D-01, -1.3D+00, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.685652 11 O s 343 -26.471964 13 O s
130 22.986907 5 C s 159 -22.147277 6 C s
276 -19.012295 10 N px 278 -19.056757 10 N pz
101 18.887220 4 C s 162 18.021896 6 C pz
190 -17.247129 7 C py 131 16.212964 5 C px
Vector 119 Occ=0.000000D+00 E= 6.257765D-01
MO Center= 1.8D-01, 4.5D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.747466 4 C px 104 -1.653108 4 C pz
218 1.494034 8 C px 220 -1.435835 8 C pz
249 1.280711 9 C pz 247 -1.208297 9 C px
131 -0.990293 5 C px 44 -0.742466 2 N px
46 0.700118 2 N pz 133 0.676434 5 C pz
Vector 120 Occ=0.000000D+00 E= 6.361615D-01
MO Center= -3.4D-01, -6.0D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.338436 9 C px 102 2.191720 4 C px
249 2.016850 9 C pz 104 -1.934657 4 C pz
218 1.896360 8 C px 220 -1.663802 8 C pz
276 -1.213665 10 N px 44 -1.159883 2 N px
133 1.134647 5 C pz 131 -1.112548 5 C px
Vector 121 Occ=0.000000D+00 E= 6.390150D-01
MO Center= -6.3D-01, 8.7D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.721517 1 O s 45 -20.351915 2 N py
72 -15.253243 3 O s 304 -12.940541 11 O s
275 12.559648 10 N s 43 -10.667527 2 N s
249 10.183477 9 C pz 132 -9.183852 5 C py
104 -9.106380 4 C pz 219 8.977042 8 C py
Vector 122 Occ=0.000000D+00 E= 6.603116D-01
MO Center= -4.1D-01, -1.3D-02, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.063149 2 N s 130 -10.764129 5 C s
97 -10.692717 4 C s 159 9.962355 6 C s
45 -9.365274 2 N py 101 -9.058317 4 C s
132 -8.566328 5 C py 72 -8.444961 3 O s
275 -7.916916 10 N s 188 7.844404 7 C s
Vector 123 Occ=0.000000D+00 E= 6.616809D-01
MO Center= -2.4D-01, 1.4D+00, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.139356 2 N s 155 9.606858 6 C s
104 8.356863 4 C pz 102 7.751568 4 C px
126 -6.752422 5 C s 97 -6.033664 4 C s
249 -5.233204 9 C pz 275 4.888597 10 N s
247 -4.691704 9 C px 72 -4.325861 3 O s
Vector 124 Occ=0.000000D+00 E= 6.648300D-01
MO Center= -2.5D-01, 1.7D+00, -4.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.971932 5 C px 133 -0.907870 5 C pz
127 -0.819735 5 C px 44 0.757657 2 N px
129 0.736865 5 C pz 46 -0.701377 2 N pz
104 0.647290 4 C pz 102 -0.640045 4 C px
98 -0.475654 4 C px 100 0.474236 4 C pz
Vector 125 Occ=0.000000D+00 E= 6.735683D-01
MO Center= 8.1D-01, -7.4D-02, 1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.055974 10 N s 155 9.492705 6 C s
184 -9.005381 7 C s 213 -8.657855 8 C s
304 -7.114918 11 O s 219 6.909751 8 C py
220 -5.186280 8 C pz 218 -4.641879 8 C px
322 4.537891 12 H s 277 3.816327 10 N py
Vector 126 Occ=0.000000D+00 E= 6.739422D-01
MO Center= 4.8D-01, 7.5D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.898826 5 C s 155 -5.808030 6 C s
343 -5.639925 13 O s 304 5.230530 11 O s
159 -5.081411 6 C s 101 5.003537 4 C s
45 -4.695633 2 N py 322 4.502019 12 H s
276 -4.246994 10 N px 14 4.080259 1 O s
Vector 127 Occ=0.000000D+00 E= 6.740745D-01
MO Center= 6.6D-01, 2.9D-01, 6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.460512 10 N s 159 -2.753272 6 C s
322 2.610609 12 H s 45 -2.210478 2 N py
220 -2.202512 8 C pz 130 2.157491 5 C s
343 -2.093640 13 O s 103 1.954795 4 C py
213 -1.960492 8 C s 219 1.808341 8 C py
Vector 128 Occ=0.000000D+00 E= 7.127998D-01
MO Center= 7.5D-01, 5.8D-01, 7.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.258095 7 C s 213 -11.600733 8 C s
159 -9.168315 6 C s 188 -8.263427 7 C s
133 7.823448 5 C pz 130 7.771677 5 C s
131 7.403411 5 C px 101 7.214817 4 C s
43 -5.701858 2 N s 126 -5.586351 5 C s
Vector 129 Occ=0.000000D+00 E= 7.216344D-01
MO Center= 4.9D-01, 6.0D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.772075 2 N px 131 0.762274 5 C px
46 -0.745785 2 N pz 98 -0.700778 4 C px
100 0.643799 4 C pz 162 0.641455 6 C pz
218 0.589705 8 C px 156 0.584038 6 C px
158 -0.567520 6 C pz 220 -0.544952 8 C pz
Vector 130 Occ=0.000000D+00 E= 7.290014D-01
MO Center= 6.5D-01, 1.0D+00, 5.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.514688 6 C s 130 23.321975 5 C s
101 17.596354 4 C s 188 -17.477599 7 C s
162 15.547161 6 C pz 160 13.959543 6 C px
131 13.067647 5 C px 133 12.751892 5 C pz
190 -12.298889 7 C py 132 12.094212 5 C py
Vector 131 Occ=0.000000D+00 E= 7.345870D-01
MO Center= 3.0D-01, 3.3D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.280457 8 C px 216 -1.141236 8 C pz
276 -0.879976 10 N px 185 -0.841988 7 C px
187 0.756735 7 C pz 278 0.752297 10 N pz
133 0.742080 5 C pz 127 0.729342 5 C px
129 -0.727998 5 C pz 160 0.615909 6 C px
Vector 132 Occ=0.000000D+00 E= 7.486886D-01
MO Center= -2.1D-01, 3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.428455 4 C s 43 14.181856 2 N s
155 -11.911790 6 C s 242 10.908307 9 C s
126 10.673590 5 C s 213 -9.615810 8 C s
184 8.182392 7 C s 275 7.825632 10 N s
14 -5.608969 1 O s 130 -5.115829 5 C s
Vector 133 Occ=0.000000D+00 E= 7.564347D-01
MO Center= -1.3D-01, 1.1D+00, -2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.210151 4 C px 100 -1.156774 4 C pz
243 -0.844517 9 C px 245 0.796178 9 C pz
185 0.717200 7 C px 44 -0.689518 2 N px
187 -0.685258 7 C pz 46 0.673894 2 N pz
156 -0.629814 6 C px 189 -0.623925 7 C px
Vector 134 Occ=0.000000D+00 E= 7.734422D-01
MO Center= 2.6D-01, 3.5D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.114450 6 C s 130 17.168961 5 C s
101 13.580273 4 C s 133 13.544925 5 C pz
131 12.795553 5 C px 188 -12.527892 7 C s
103 11.049853 4 C py 190 -10.883351 7 C py
248 -9.870286 9 C py 162 9.187626 6 C pz
Vector 135 Occ=0.000000D+00 E= 7.884067D-01
MO Center= 3.2D-01, -5.3D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.818511 7 C s 372 -10.550172 14 O s
322 10.187816 12 H s 43 5.845632 2 N s
104 5.035513 4 C pz 14 -4.749316 1 O s
97 -4.586977 4 C s 102 4.378835 4 C px
374 4.120189 14 O py 159 4.067348 6 C s
Vector 136 Occ=0.000000D+00 E= 7.911900D-01
MO Center= -2.8D-01, 1.3D+00, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.213567 5 C s 132 11.899541 5 C py
97 -10.902079 4 C s 322 -8.024157 12 H s
130 6.722052 5 C s 162 6.310091 6 C pz
43 6.217547 2 N s 390 -6.080913 15 H s
159 -5.832977 6 C s 160 5.635128 6 C px
Vector 137 Occ=0.000000D+00 E= 7.991206D-01
MO Center= 1.9D-01, 8.3D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.557224 6 C pz 131 1.506448 5 C px
160 -1.426442 6 C px 156 1.365487 6 C px
185 -1.345755 7 C px 187 1.272810 7 C pz
133 -1.263636 5 C pz 158 -1.247327 6 C pz
189 1.218859 7 C px 127 -1.171694 5 C px
Vector 138 Occ=0.000000D+00 E= 8.056833D-01
MO Center= 1.1D-01, 7.5D-01, 3.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.717351 10 N px 156 0.566727 6 C px
162 0.517603 6 C pz 158 -0.491830 6 C pz
189 0.486870 7 C px 247 0.482574 9 C px
218 -0.462063 8 C px 97 -0.457482 4 C s
191 -0.451936 7 C pz 184 -0.427203 7 C s
Vector 139 Occ=0.000000D+00 E= 8.073636D-01
MO Center= -1.8D-02, 4.9D-01, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.516916 7 C s 97 12.912431 4 C s
213 -12.104397 8 C s 155 -9.758424 6 C s
43 -8.663673 2 N s 275 8.402946 10 N s
343 -6.241601 13 O s 249 -6.165215 9 C pz
247 -5.461434 9 C px 271 -4.781062 10 N s
Vector 140 Occ=0.000000D+00 E= 8.487546D-01
MO Center= 8.5D-02, -4.3D-02, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.987407 7 C s 126 -6.948993 5 C s
155 -6.610878 6 C s 275 -6.287548 10 N s
39 -6.110786 2 N s 271 6.066025 10 N s
130 5.748399 5 C s 97 4.592197 4 C s
188 -4.409847 7 C s 248 -3.774883 9 C py
Vector 141 Occ=0.000000D+00 E= 8.551226D-01
MO Center= -5.6D-01, 9.2D-02, -6.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.262348 8 C s 39 8.758059 2 N s
130 7.868922 5 C s 275 -7.352113 10 N s
372 6.423430 14 O s 322 -6.207813 12 H s
101 5.589715 4 C s 184 -4.853352 7 C s
242 -4.872466 9 C s 162 4.597752 6 C pz
Vector 142 Occ=0.000000D+00 E= 8.607889D-01
MO Center= 2.8D-01, -5.5D-01, 3.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.593933 4 C s 271 9.309571 10 N s
43 -6.563232 2 N s 155 5.882952 6 C s
130 5.039794 5 C s 242 -4.817435 9 C s
244 -4.629481 9 C py 39 4.002420 2 N s
343 -4.012226 13 O s 101 3.805145 4 C s
Vector 143 Occ=0.000000D+00 E= 8.852809D-01
MO Center= 1.6D-01, 1.6D+00, 2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.972834 5 C s 155 -10.898458 6 C s
97 7.955063 4 C s 213 7.244408 8 C s
322 -6.598723 12 H s 242 -5.251294 9 C s
158 4.723037 6 C pz 43 -4.498143 2 N s
156 4.414412 6 C px 127 4.001022 5 C px
Vector 144 Occ=0.000000D+00 E= 8.894879D-01
MO Center= 7.4D-01, 2.7D-01, 7.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.790426 8 C px 220 -1.711198 8 C pz
189 -1.596574 7 C px 191 1.506248 7 C pz
276 -1.473343 10 N px 278 1.413306 10 N pz
160 0.920233 6 C px 162 -0.808575 6 C pz
127 0.707377 5 C px 131 -0.641784 5 C px
Vector 145 Occ=0.000000D+00 E= 8.931788D-01
MO Center= 1.2D-01, 3.4D-01, 8.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.981138 6 C s 126 -14.449140 5 C s
184 -13.901929 7 C s 242 9.611350 9 C s
213 6.108615 8 C s 215 4.943217 8 C py
185 4.291961 7 C px 187 4.165899 7 C pz
128 4.062979 5 C py 186 4.010776 7 C py
Vector 146 Occ=0.000000D+00 E= 8.986477D-01
MO Center= -1.7D-01, 4.8D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.046255 4 C px 104 -1.014809 4 C pz
44 -0.891733 2 N px 46 0.861982 2 N pz
40 0.659821 2 N px 42 -0.638843 2 N pz
214 0.520961 8 C px 158 -0.505680 6 C pz
156 0.498253 6 C px 127 -0.493547 5 C px
Vector 147 Occ=0.000000D+00 E= 9.186473D-01
MO Center= 6.3D-01, 2.3D-02, 6.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.862834 8 C pz 214 0.810402 8 C px
272 -0.584177 10 N px 185 -0.574242 7 C px
187 0.575357 7 C pz 274 0.566359 10 N pz
112 0.497001 4 C dxy 115 -0.450407 4 C dyz
327 -0.445138 12 H px 329 0.420328 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.238580D-01
MO Center= -2.1D-02, 2.3D-01, -4.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.390181 9 C s 97 -18.823870 4 C s
213 -18.209079 8 C s 155 -17.834717 6 C s
126 15.047518 5 C s 184 13.063164 7 C s
271 6.645049 10 N s 244 4.974499 9 C py
304 -4.831431 11 O s 39 4.292463 2 N s
Vector 149 Occ=0.000000D+00 E= 9.446123D-01
MO Center= 3.0D-01, -6.2D-01, 3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.025804 8 C px 220 -1.885220 8 C pz
276 -1.591618 10 N px 278 1.577273 10 N pz
272 1.125360 10 N px 274 -1.115519 10 N pz
189 -0.888969 7 C px 249 0.880027 9 C pz
191 0.850544 7 C pz 247 -0.754606 9 C px
Vector 150 Occ=0.000000D+00 E= 9.472057D-01
MO Center= -5.5D-02, 7.2D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.534896 5 C s 97 -10.920998 4 C s
99 -10.246918 4 C py 130 8.603685 5 C s
159 -7.711500 6 C s 184 7.372578 7 C s
128 -6.779338 5 C py 101 6.507992 4 C s
188 -6.491865 7 C s 213 -5.989021 8 C s
Vector 151 Occ=0.000000D+00 E= 9.673358D-01
MO Center= -6.6D-01, 6.5D-01, -7.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.741646 4 C px 44 1.656528 2 N px
104 1.592703 4 C pz 46 -1.528806 2 N pz
40 -1.210830 2 N px 42 1.125594 2 N pz
218 0.984746 8 C px 276 -0.947470 10 N px
220 -0.937403 8 C pz 278 0.920042 10 N pz
Vector 152 Occ=0.000000D+00 E= 9.688681D-01
MO Center= -1.7D-01, 5.1D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.414952 9 C s 213 -13.675297 8 C s
99 11.854511 4 C py 186 -9.635764 7 C py
184 8.445769 7 C s 215 -8.178535 8 C py
97 -6.743700 4 C s 244 5.892839 9 C py
129 4.369542 5 C pz 127 4.272854 5 C px
Vector 153 Occ=0.000000D+00 E= 9.812171D-01
MO Center= 5.7D-02, -3.6D-01, 9.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.758548 8 C px 220 -1.627014 8 C pz
102 -1.458063 4 C px 276 -1.402860 10 N px
104 1.394786 4 C pz 278 1.293561 10 N pz
44 1.225450 2 N px 46 -1.176579 2 N pz
272 0.982732 10 N px 274 -0.924814 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.005669D+00
MO Center= -3.2D-01, 3.4D-01, -3.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -8.996155 9 C s 213 8.867665 8 C s
43 6.877602 2 N s 372 -6.158994 14 O s
184 5.994389 7 C s 72 -5.493950 3 O s
130 4.977856 5 C s 248 -4.731802 9 C py
187 4.280351 7 C pz 185 4.211023 7 C px
Vector 155 Occ=0.000000D+00 E= 1.029162D+00
MO Center= 6.8D-01, -4.0D-01, 7.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 12.613868 7 C py 155 -11.431813 6 C s
275 -8.416460 10 N s 215 7.611443 8 C py
242 7.138172 9 C s 97 -6.969334 4 C s
214 6.575267 8 C px 216 6.249011 8 C pz
157 5.962346 6 C py 130 5.605338 5 C s
Vector 156 Occ=0.000000D+00 E= 1.034117D+00
MO Center= 3.6D-01, 4.1D-01, 3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.730651 4 C s 39 6.291184 2 N s
275 5.173528 10 N s 155 -4.787222 6 C s
100 3.573515 4 C pz 186 3.470917 7 C py
190 3.435352 7 C py 98 3.274018 4 C px
219 -2.919327 8 C py 159 2.881557 6 C s
Vector 157 Occ=0.000000D+00 E= 1.049750D+00
MO Center= 1.9D-01, -3.1D-01, 2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.398216 8 C s 271 -8.736673 10 N s
155 -8.601064 6 C s 186 7.307188 7 C py
130 7.094858 5 C s 372 6.778539 14 O s
39 -6.437387 2 N s 97 6.102746 4 C s
159 -5.955226 6 C s 188 -5.893444 7 C s
Vector 158 Occ=0.000000D+00 E= 1.063301D+00
MO Center= -1.9D-01, 2.2D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.940008 8 C s 97 -7.820731 4 C s
43 -5.919856 2 N s 271 -5.636202 10 N s
39 5.575837 2 N s 372 -4.335406 14 O s
186 4.165452 7 C py 128 -3.685206 5 C py
275 3.341463 10 N s 14 3.072627 1 O s
Vector 159 Occ=0.000000D+00 E= 1.109859D+00
MO Center= 1.4D-02, -3.5D-01, 4.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.493435 9 C px 98 -1.283474 4 C px
245 -1.108854 9 C pz 100 0.894256 4 C pz
129 -0.569771 5 C pz 216 0.537062 8 C pz
249 0.523731 9 C pz 405 -0.482034 16 H px
227 0.466552 8 C dxx 112 0.447946 4 C dxy
Vector 160 Occ=0.000000D+00 E= 1.112994D+00
MO Center= 2.8D-01, 3.3D-01, 2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.461784 8 C s 184 -8.722629 7 C s
155 6.852109 6 C s 187 5.300129 7 C pz
185 4.720652 7 C px 99 3.708454 4 C py
245 -3.591981 9 C pz 243 -3.350528 9 C px
215 3.272617 8 C py 126 -3.188551 5 C s
Vector 161 Occ=0.000000D+00 E= 1.134464D+00
MO Center= -4.0D-01, 6.0D-01, -4.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.087243 5 C px 129 -0.996213 5 C pz
214 0.717461 8 C px 216 -0.680236 8 C pz
98 -0.663768 4 C px 100 0.504236 4 C pz
115 0.499739 4 C dyz 112 -0.492958 4 C dxy
395 -0.491928 15 H px 397 0.461454 15 H pz
Vector 162 Occ=0.000000D+00 E= 1.144483D+00
MO Center= -4.9D-02, 2.2D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.063482 5 C s 155 -13.150403 6 C s
97 -8.189433 4 C s 213 -7.802048 8 C s
100 -7.666182 4 C pz 98 -7.276112 4 C px
184 6.789082 7 C s 43 -5.622525 2 N s
242 5.443962 9 C s 39 -4.886114 2 N s
Vector 163 Occ=0.000000D+00 E= 1.158580D+00
MO Center= 2.3D-01, -3.8D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.894415 4 C px 243 -0.837247 9 C px
245 0.679713 9 C pz 405 0.631702 16 H px
199 0.626649 7 C dxy 202 -0.613762 7 C dyz
100 -0.603755 4 C pz 301 0.602693 11 O px
407 -0.597307 16 H pz 303 -0.561401 11 O pz
Vector 164 Occ=0.000000D+00 E= 1.165705D+00
MO Center= 9.0D-01, -9.2D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -16.412861 9 C s 155 16.077869 6 C s
184 -14.107775 7 C s 215 13.554636 8 C py
126 -10.616425 5 C s 97 10.440149 4 C s
213 8.479550 8 C s 244 -8.205198 9 C py
187 6.391545 7 C pz 372 -6.269072 14 O s
Vector 165 Occ=0.000000D+00 E= 1.173392D+00
MO Center= 3.2D-01, -6.5D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.714543 7 C s 271 -16.757305 10 N s
155 -15.035898 6 C s 159 13.517640 6 C s
242 13.554513 9 C s 215 -12.175966 8 C py
275 -10.104441 10 N s 130 -9.976458 5 C s
97 -9.553377 4 C s 126 9.120356 5 C s
Vector 166 Occ=0.000000D+00 E= 1.176687D+00
MO Center= -3.9D-01, -8.2D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.762866 13 O px 342 -0.643494 13 O pz
271 -0.613443 10 N s 11 0.607356 1 O px
69 -0.568711 3 O px 184 0.546065 7 C s
13 -0.541622 1 O pz 301 -0.527049 11 O px
71 0.507152 3 O pz 54 -0.502370 2 N dxy
Vector 167 Occ=0.000000D+00 E= 1.185119D+00
MO Center= -8.2D-01, -1.9D-02, -8.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.638125 3 O px 71 0.610321 3 O pz
11 0.600204 1 O px 13 -0.555330 1 O pz
256 -0.507729 9 C dxx 261 0.509659 9 C dzz
73 0.445997 3 O px 340 -0.444291 13 O px
15 -0.439529 1 O px 199 0.426675 7 C dxy
Vector 168 Occ=0.000000D+00 E= 1.187363D+00
MO Center= 7.2D-02, 2.4D-01, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.134403 5 C s 39 15.367701 2 N s
155 13.217379 6 C s 242 -9.872115 9 C s
100 8.841146 4 C pz 98 8.202844 4 C px
213 8.040511 8 C s 129 -6.780099 5 C pz
127 -6.006709 5 C px 368 -4.364061 14 O s
Vector 169 Occ=0.000000D+00 E= 1.197126D+00
MO Center= -1.5D+00, 5.0D-01, -1.7D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.495547 6 C s 130 13.963729 5 C s
188 -12.535809 7 C s 101 11.044407 4 C s
133 11.048267 5 C pz 131 10.832479 5 C px
43 -8.955846 2 N s 162 8.036048 6 C pz
72 7.632725 3 O s 160 7.150615 6 C px
Vector 170 Occ=0.000000D+00 E= 1.205522D+00
MO Center= -5.7D-01, -6.5D-01, -5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.068996 8 C px 220 -1.040704 8 C pz
247 -0.934833 9 C px 249 0.916062 9 C pz
340 -0.814612 13 O px 276 -0.773095 10 N px
342 0.758494 13 O pz 278 0.715694 10 N pz
344 0.707390 13 O px 257 -0.697950 9 C dxy
Vector 171 Occ=0.000000D+00 E= 1.217754D+00
MO Center= -1.7D+00, 8.5D-01, -1.9D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.679344 2 N px 46 -1.582211 2 N pz
11 1.123503 1 O px 15 -1.088170 1 O px
13 -1.067948 1 O pz 17 1.034293 1 O pz
73 -0.835268 3 O px 69 0.813725 3 O px
71 -0.767175 3 O pz 75 0.770751 3 O pz
Vector 172 Occ=0.000000D+00 E= 1.218318D+00
MO Center= -6.9D-02, 2.1D-01, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.804872 4 C s 155 11.217272 6 C s
159 10.392725 6 C s 126 -9.331428 5 C s
130 -8.939591 5 C s 133 -7.834805 5 C pz
184 -7.747642 7 C s 131 -7.474467 5 C px
188 7.175335 7 C s 101 -7.127020 4 C s
Vector 173 Occ=0.000000D+00 E= 1.221483D+00
MO Center= 1.1D+00, -1.6D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.497545 10 N px 278 -1.397789 10 N pz
301 1.128045 11 O px 303 -1.052332 11 O pz
305 -1.001770 11 O px 307 0.923904 11 O pz
340 0.831330 13 O px 344 -0.800465 13 O px
342 -0.777904 13 O pz 346 0.751148 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.241144D+00
MO Center= 5.3D-01, -3.3D-01, 5.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.333350 4 C s 213 9.206766 8 C s
242 -8.550613 9 C s 126 -8.354520 5 C s
275 8.038462 10 N s 343 -7.583859 13 O s
100 6.000741 4 C pz 98 5.903731 4 C px
128 5.462438 5 C py 39 5.354348 2 N s
Vector 175 Occ=0.000000D+00 E= 1.252841D+00
MO Center= -5.2D-02, -5.0D-01, -9.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.585241 9 C s 72 10.782711 3 O s
43 -10.702439 2 N s 275 9.932662 10 N s
97 -9.273027 4 C s 343 -7.750708 13 O s
126 7.649323 5 C s 155 -7.646852 6 C s
100 -5.944613 4 C pz 45 5.867860 2 N py
Vector 176 Occ=0.000000D+00 E= 1.260594D+00
MO Center= -9.0D-02, -6.6D-01, -3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.063471 9 C s 97 -16.282516 4 C s
155 -12.041642 6 C s 126 11.252675 5 C s
213 -8.588581 8 C s 343 7.851957 13 O s
100 -7.792726 4 C pz 244 7.577526 9 C py
304 -7.244324 11 O s 98 -7.178082 4 C px
Vector 177 Occ=0.000000D+00 E= 1.262596D+00
MO Center= 1.6D+00, 6.0D-01, 1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.222632 7 C px 191 -2.146975 7 C pz
218 -1.889996 8 C px 220 1.827932 8 C pz
369 1.516177 14 O px 371 -1.424044 14 O pz
373 -1.225535 14 O px 375 1.165295 14 O pz
102 -1.100268 4 C px 104 1.015170 4 C pz
Vector 178 Occ=0.000000D+00 E= 1.270285D+00
MO Center= 3.5D-01, 6.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.104883 8 C s 155 15.170559 6 C s
242 -13.929718 9 C s 184 -13.714663 7 C s
215 8.905392 8 C py 126 -7.581395 5 C s
159 -6.750793 6 C s 97 6.426369 4 C s
130 6.393535 5 C s 244 -6.302380 9 C py
Vector 179 Occ=0.000000D+00 E= 1.277357D+00
MO Center= -4.6D-01, 6.8D-01, -5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.202504 4 C px 104 -1.142921 4 C pz
141 -0.911369 5 C dxy 44 -0.875023 2 N px
98 -0.855531 4 C px 100 0.838235 4 C pz
46 0.821499 2 N pz 144 0.819853 5 C dyz
40 0.792912 2 N px 247 -0.782782 9 C px
Vector 180 Occ=0.000000D+00 E= 1.282112D+00
MO Center= -5.6D-01, -7.5D-02, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.484736 1 O s 304 -13.573715 11 O s
43 -12.793921 2 N s 343 8.500135 13 O s
39 -7.579115 2 N s 45 -7.607173 2 N py
155 -7.564274 6 C s 97 6.731402 4 C s
276 6.535389 10 N px 278 6.551154 10 N pz
Vector 181 Occ=0.000000D+00 E= 1.296959D+00
MO Center= 7.3D-02, 1.8D-01, 6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.661038 8 C s 184 -8.960124 7 C s
159 8.396141 6 C s 186 7.605349 7 C py
130 -6.829578 5 C s 14 -6.472255 1 O s
245 -6.309435 9 C pz 155 -6.220271 6 C s
242 -6.005295 9 C s 243 -5.988889 9 C px
Vector 182 Occ=0.000000D+00 E= 1.306903D+00
MO Center= -2.0D-01, 4.1D-01, -2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.459807 9 C s 126 -8.637161 5 C s
72 -7.405227 3 O s 155 -6.744195 6 C s
184 -5.931314 7 C s 43 5.541230 2 N s
99 5.020879 4 C py 130 5.024579 5 C s
343 -4.573541 13 O s 45 -4.533693 2 N py
Vector 183 Occ=0.000000D+00 E= 1.318202D+00
MO Center= 1.2D-01, -3.9D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.889752 8 C px 220 -1.791463 8 C pz
189 -1.460127 7 C px 247 -1.449950 9 C px
102 1.434928 4 C px 191 1.393000 7 C pz
249 1.364324 9 C pz 104 -1.333132 4 C pz
214 -1.214239 8 C px 216 1.146693 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.322758D+00
MO Center= 3.6D-02, 3.8D-01, 3.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.519588 9 C s 130 8.807781 5 C s
97 -8.591880 4 C s 14 7.320451 1 O s
72 -7.099270 3 O s 159 -6.962731 6 C s
244 6.823073 9 C py 45 -6.773631 2 N py
213 -6.474098 8 C s 343 -5.737082 13 O s
Vector 185 Occ=0.000000D+00 E= 1.338326D+00
MO Center= 2.0D-02, -4.4D-01, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.162723 9 C s 275 -17.367818 10 N s
97 -14.460447 4 C s 304 11.055484 11 O s
184 10.315639 7 C s 244 9.972318 9 C py
14 9.704088 1 O s 43 -9.175908 2 N s
99 8.595298 4 C py 271 -8.301693 10 N s
Vector 186 Occ=0.000000D+00 E= 1.346812D+00
MO Center= 2.3D-01, -4.3D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.718852 13 O s 242 9.048376 9 C s
43 -8.209543 2 N s 275 -8.009409 10 N s
215 -5.935991 8 C py 213 -5.107235 8 C s
184 5.072280 7 C s 10 -4.997453 1 O s
368 5.006179 14 O s 278 4.674762 10 N pz
Vector 187 Occ=0.000000D+00 E= 1.357393D+00
MO Center= 1.3D-01, -5.4D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.249606 2 N s 130 -14.123483 5 C s
184 13.872568 7 C s 159 13.099245 6 C s
304 -12.570906 11 O s 343 12.262351 13 O s
101 -11.300461 4 C s 242 -11.293878 9 C s
72 -10.975743 3 O s 216 -10.727392 8 C pz
Vector 188 Occ=0.000000D+00 E= 1.383402D+00
MO Center= -1.6D-01, -3.0D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.369322 3 O s 14 -8.429523 1 O s
45 7.303432 2 N py 97 6.895078 4 C s
159 -6.419315 6 C s 244 -5.881401 9 C py
99 -5.061233 4 C py 242 -5.065566 9 C s
101 4.542007 4 C s 271 4.550671 10 N s
Vector 189 Occ=0.000000D+00 E= 1.394255D+00
MO Center= 2.2D-01, 7.9D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.067289 6 C dxx 174 -1.067411 6 C dzz
261 -0.797357 9 C dzz 257 -0.788819 9 C dxy
256 0.760136 9 C dxx 127 0.725109 5 C px
140 0.678831 5 C dxx 227 0.647813 8 C dxx
129 -0.641145 5 C pz 145 -0.639013 5 C dzz
Vector 190 Occ=0.000000D+00 E= 1.401962D+00
MO Center= 6.6D-01, -8.8D-02, 7.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.837255 10 N s 130 -11.245476 5 C s
304 -11.284802 11 O s 188 8.984199 7 C s
101 -8.687538 4 C s 213 -7.714149 8 C s
45 -7.642051 2 N py 219 7.565227 8 C py
159 7.278670 6 C s 99 6.998329 4 C py
Vector 191 Occ=0.000000D+00 E= 1.411272D+00
MO Center= -1.3D-01, -4.5D-01, -9.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.468978 10 N s 339 6.382359 13 O s
343 -6.304244 13 O s 97 -6.007740 4 C s
213 -5.609066 8 C s 242 4.795003 9 C s
68 3.829050 3 O s 159 -3.384543 6 C s
271 -3.377806 10 N s 155 3.229403 6 C s
Vector 192 Occ=0.000000D+00 E= 1.416351D+00
MO Center= -1.6D-01, 7.7D-01, -2.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.261948 6 C s 242 -9.161186 9 C s
159 8.487817 6 C s 43 7.450601 2 N s
99 -7.233640 4 C py 72 -6.921062 3 O s
130 -6.878216 5 C s 126 -6.721266 5 C s
101 -6.476635 4 C s 133 -6.351588 5 C pz
Vector 193 Occ=0.000000D+00 E= 1.426586D+00
MO Center= -1.4D-01, -2.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.499232 11 O s 14 11.386103 1 O s
343 -11.069793 13 O s 155 -8.763019 6 C s
300 -8.512160 11 O s 45 -7.785250 2 N py
10 -6.790372 1 O s 339 6.156705 13 O s
72 -5.972075 3 O s 276 -5.811821 10 N px
Vector 194 Occ=0.000000D+00 E= 1.432483D+00
MO Center= 5.3D-02, 9.0D-01, -3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.435564 6 C dxy 173 -1.401357 6 C dyz
156 -1.219145 6 C px 158 1.137203 6 C pz
185 1.064054 7 C px 187 -0.969414 7 C pz
141 -0.946048 5 C dxy 144 0.794245 5 C dyz
260 0.769273 9 C dyz 127 0.734936 5 C px
Vector 195 Occ=0.000000D+00 E= 1.435467D+00
MO Center= -2.4D-01, 1.4D-01, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.565134 2 N s 184 10.803754 7 C s
304 9.013048 11 O s 159 8.706806 6 C s
104 7.796222 4 C pz 72 -7.497543 3 O s
68 7.237465 3 O s 130 -7.193434 5 C s
14 -7.140806 1 O s 242 -7.133851 9 C s
Vector 196 Occ=0.000000D+00 E= 1.451401D+00
MO Center= -8.6D-01, 6.1D-03, -9.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.057699 3 O s 45 8.587161 2 N py
343 -8.245947 13 O s 126 -7.643763 5 C s
159 -7.152474 6 C s 68 -6.995616 3 O s
43 -6.655957 2 N s 101 6.267451 4 C s
275 6.297226 10 N s 184 6.218250 7 C s
Vector 197 Occ=0.000000D+00 E= 1.461918D+00
MO Center= -4.0D-01, 1.1D-01, -4.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.222955 9 C s 213 10.655475 8 C s
275 -9.711190 10 N s 14 -9.478650 1 O s
184 -8.656686 7 C s 304 7.822456 11 O s
10 7.758010 1 O s 45 7.160990 2 N py
126 -6.716973 5 C s 43 6.633826 2 N s
Vector 198 Occ=0.000000D+00 E= 1.464164D+00
MO Center= 1.3D-01, 7.4D-02, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.266619 4 C dxy 115 -1.252783 4 C dyz
199 1.206280 7 C dxy 202 -1.127490 7 C dyz
231 -0.838605 8 C dyz 228 0.788439 8 C dxy
242 0.703412 9 C s 232 -0.664001 8 C dzz
140 0.598979 5 C dxx 227 0.567428 8 C dxx
Vector 199 Occ=0.000000D+00 E= 1.480910D+00
MO Center= -2.6D-01, 5.6D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.140233 6 C s 213 6.398054 8 C s
368 -5.662513 14 O s 130 -4.299954 5 C s
159 4.303241 6 C s 216 -4.299267 8 C pz
214 -3.935629 8 C px 188 3.697841 7 C s
275 -3.539412 10 N s 187 3.512950 7 C pz
Vector 200 Occ=0.000000D+00 E= 1.499286D+00
MO Center= 1.1D-01, -3.4D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.247534 8 C dxy 231 -1.078958 8 C dyz
141 -0.850963 5 C dxy 144 0.770444 5 C dyz
111 -0.593134 4 C dxx 116 0.558310 4 C dzz
260 0.549335 9 C dyz 257 -0.536837 9 C dxy
286 0.504202 10 N dxy 232 0.499390 8 C dzz
Vector 201 Occ=0.000000D+00 E= 1.502772D+00
MO Center= 8.1D-02, -1.3D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.500188 4 C py 215 -9.620474 8 C py
214 -9.387252 8 C px 126 -9.311114 5 C s
216 -9.058153 8 C pz 184 8.969329 7 C s
245 -9.003048 9 C pz 186 -8.251068 7 C py
155 7.945871 6 C s 243 -7.884957 9 C px
Vector 202 Occ=0.000000D+00 E= 1.531233D+00
MO Center= 2.6D-01, 3.1D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.525936 4 C s 213 -19.485118 8 C s
126 -12.592553 5 C s 184 11.405426 7 C s
300 -6.207304 11 O s 343 -6.131052 13 O s
304 5.255564 11 O s 72 5.094353 3 O s
128 5.052286 5 C py 278 -4.533080 10 N pz
Vector 203 Occ=0.000000D+00 E= 1.536657D+00
MO Center= 3.9D-01, 9.2D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.603662 9 C s 99 13.671849 4 C py
159 7.064533 6 C s 244 6.927351 9 C py
130 -6.736175 5 C s 127 6.404760 5 C px
129 6.357705 5 C pz 126 -6.252113 5 C s
128 4.815220 5 C py 97 -4.784129 4 C s
Vector 204 Occ=0.000000D+00 E= 1.550129D+00
MO Center= 2.0D-01, 1.7D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 27.199069 9 C s 213 -20.317096 8 C s
97 -17.935518 4 C s 216 10.033312 8 C pz
214 9.737619 8 C px 155 8.449312 6 C s
243 7.347781 9 C px 184 -7.200195 7 C s
245 7.194376 9 C pz 244 6.538014 9 C py
Vector 205 Occ=0.000000D+00 E= 1.553409D+00
MO Center= 7.2D-02, 1.0D+00, -1.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 14.352565 4 C py 97 -10.343010 4 C s
215 -9.979267 8 C py 242 9.915485 9 C s
244 9.575257 9 C py 186 -8.823145 7 C py
245 -8.367598 9 C pz 155 7.488659 6 C s
243 -6.991281 9 C px 184 -6.776089 7 C s
Vector 206 Occ=0.000000D+00 E= 1.577097D+00
MO Center= 5.7D-01, -5.6D-02, 6.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.797291 9 C s 213 -14.031644 8 C s
126 -11.369779 5 C s 216 10.272711 8 C pz
271 -9.851626 10 N s 214 9.263086 8 C px
300 7.699828 11 O s 99 6.477434 4 C py
273 -5.979015 10 N py 368 5.440097 14 O s
Vector 207 Occ=0.000000D+00 E= 1.599321D+00
MO Center= 9.0D-01, 4.2D-01, 9.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.958811 4 C s 126 -13.221406 5 C s
184 11.795125 7 C s 242 -9.689034 9 C s
215 -8.474701 8 C py 99 8.328097 4 C py
186 -8.338959 7 C py 128 7.474695 5 C py
368 6.507517 14 O s 322 -6.080604 12 H s
Vector 208 Occ=0.000000D+00 E= 1.618972D+00
MO Center= 1.3D-01, 6.0D-01, 7.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.299986 8 C s 97 18.739103 4 C s
184 -13.417740 7 C s 242 -12.766748 9 C s
215 8.222406 8 C py 186 7.807194 7 C py
244 -7.617362 9 C py 39 -6.416915 2 N s
99 -5.840753 4 C py 155 5.683886 6 C s
Vector 209 Occ=0.000000D+00 E= 1.620528D+00
MO Center= -5.7D-01, 1.8D-01, -6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.439872 8 C s 257 1.416682 9 C dxy
260 -1.299773 9 C dyz 97 1.062645 4 C s
111 -0.984160 4 C dxx 184 -0.946538 7 C s
156 -0.878622 6 C px 185 0.862577 7 C px
242 -0.860011 9 C s 116 0.826305 4 C dzz
Vector 210 Occ=0.000000D+00 E= 1.632452D+00
MO Center= -7.6D-02, -8.8D-01, 3.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.672118 4 C dyz 141 0.662522 5 C dxy
144 -0.660664 5 C dyz 112 0.642653 4 C dxy
261 0.523380 9 C dzz 256 -0.506769 9 C dxx
358 0.498465 13 O dzz 353 -0.478329 13 O dxx
318 0.441332 11 O dyz 315 -0.436909 11 O dxy
Vector 211 Occ=0.000000D+00 E= 1.643724D+00
MO Center= -1.3D+00, 1.5D-01, -1.4D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.684314 4 C dxy 115 -0.638923 4 C dyz
28 0.536445 1 O dyz 83 -0.531188 3 O dxy
25 -0.492986 1 O dxy 86 0.435198 3 O dyz
24 -0.431388 1 O dxx 140 0.388938 5 C dxx
29 0.382882 1 O dzz 315 -0.382627 11 O dxy
Vector 212 Occ=0.000000D+00 E= 1.652132D+00
MO Center= 1.7D-01, 1.1D+00, 7.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.305447 6 C s 184 -15.295978 7 C s
126 -14.785176 5 C s 97 10.406093 4 C s
159 -8.411330 6 C s 130 7.363227 5 C s
101 6.369222 4 C s 190 -5.953891 7 C py
103 5.405099 4 C py 133 5.262517 5 C pz
Vector 213 Occ=0.000000D+00 E= 1.662066D+00
MO Center= -2.1D-02, -1.3D-01, -1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.096278 9 C s 213 -21.732371 8 C s
184 20.665181 7 C s 97 -17.791714 4 C s
155 -16.343697 6 C s 126 13.931681 5 C s
275 6.951357 10 N s 100 -4.550499 4 C pz
215 -4.562830 8 C py 43 4.440914 2 N s
Vector 214 Occ=0.000000D+00 E= 1.686990D+00
MO Center= -1.3D-01, 3.7D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.039492 5 C s 155 -16.199587 6 C s
242 9.751468 9 C s 216 8.898595 8 C pz
214 8.477052 8 C px 213 -8.206170 8 C s
245 7.501387 9 C pz 243 6.984173 9 C px
99 -6.244737 4 C py 186 6.185332 7 C py
Vector 215 Occ=0.000000D+00 E= 1.723544D+00
MO Center= -7.6D-01, 3.8D-01, -8.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.705311 2 N s 271 -6.307333 10 N s
100 5.107389 4 C pz 98 5.008269 4 C px
128 4.304842 5 C py 390 -3.721926 15 H s
215 -3.367508 8 C py 132 3.144888 5 C py
104 2.798445 4 C pz 42 2.777846 2 N pz
Vector 216 Occ=0.000000D+00 E= 1.728994D+00
MO Center= 4.2D-01, -5.0D-01, 5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.210550 4 C dxy 199 -1.200674 7 C dxy
115 -1.161318 4 C dyz 202 1.121046 7 C dyz
232 0.983202 8 C dzz 144 -0.961401 5 C dyz
227 -0.963290 8 C dxx 141 0.875957 5 C dxy
170 -0.874364 6 C dxy 174 -0.840550 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.755317D+00
MO Center= 8.4D-03, 5.2D-01, -4.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.286132 7 C s 215 -6.826095 8 C py
159 5.774264 6 C s 128 5.336809 5 C py
99 5.068367 4 C py 133 -5.040678 5 C pz
186 -4.773591 7 C py 130 -4.657899 5 C s
131 -4.667543 5 C px 188 4.527594 7 C s
Vector 218 Occ=0.000000D+00 E= 1.769084D+00
MO Center= 7.4D-02, 5.3D-01, 2.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.918012 8 C s 242 -6.807681 9 C s
39 -4.553817 2 N s 130 -4.271077 5 C s
159 4.170196 6 C s 216 -3.892138 8 C pz
214 -3.646264 8 C px 188 3.531781 7 C s
184 -2.933260 7 C s 101 -2.743878 4 C s
Vector 219 Occ=0.000000D+00 E= 1.769859D+00
MO Center= 3.5D-01, -5.8D-01, 4.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.829808 10 N s 242 6.569339 9 C s
215 5.105825 8 C py 339 -5.037199 13 O s
184 -3.546051 7 C s 300 3.434852 11 O s
274 -3.415905 10 N pz 272 -3.332240 10 N px
400 -2.898670 16 H s 372 -2.876601 14 O s
Vector 220 Occ=0.000000D+00 E= 1.823544D+00
MO Center= -1.2D+00, 3.3D-01, -1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.156534 4 C dzz 111 1.126278 4 C dxx
257 -1.082844 9 C dxy 260 1.063793 9 C dyz
40 0.908793 2 N px 42 -0.845280 2 N pz
228 0.751102 8 C dxy 231 -0.677273 8 C dyz
141 0.629450 5 C dxy 53 0.602126 2 N dxx
Vector 221 Occ=0.000000D+00 E= 1.841259D+00
MO Center= 5.4D-01, -3.9D-01, 6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.323019 8 C dyz 228 -1.310005 8 C dxy
199 -1.259913 7 C dxy 112 1.214012 4 C dxy
202 1.215358 7 C dyz 115 -1.192088 4 C dyz
257 0.817194 9 C dxy 144 -0.805644 5 C dyz
141 0.753344 5 C dxy 261 0.752071 9 C dzz
Vector 222 Occ=0.000000D+00 E= 1.865280D+00
MO Center= -1.9D-01, 4.7D-01, -2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.086421 4 C s 271 -4.988302 10 N s
213 4.667039 8 C s 39 -4.523056 2 N s
389 3.782268 15 H s 186 3.696373 7 C py
273 -3.664941 10 N py 42 -3.627230 2 N pz
40 -3.277646 2 N px 99 -3.027542 4 C py
Vector 223 Occ=0.000000D+00 E= 1.895214D+00
MO Center= -1.6D-01, -2.2D-01, -1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.598620 7 C s 130 5.192020 5 C s
215 -5.139224 8 C py 159 -4.625472 6 C s
242 4.123622 9 C s 271 -4.108215 10 N s
273 -4.043964 10 N py 101 3.959305 4 C s
188 -3.925058 7 C s 131 3.085170 5 C px
Vector 224 Occ=0.000000D+00 E= 1.916570D+00
MO Center= -3.9D-01, 1.5D-01, -4.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.255811 2 N s 100 6.382821 4 C pz
216 6.008849 8 C pz 98 5.696620 4 C px
273 -5.653366 10 N py 271 -5.567203 10 N s
126 -5.267131 5 C s 214 5.200709 8 C px
186 5.136607 7 C py 215 -4.997126 8 C py
Vector 225 Occ=0.000000D+00 E= 1.973761D+00
MO Center= 2.4D-01, 1.1D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.152488 8 C py 186 8.695382 7 C py
99 -6.311153 4 C py 214 4.849886 8 C px
97 -4.472364 4 C s 128 -4.486046 5 C py
130 4.438651 5 C s 216 4.278077 8 C pz
158 -4.130078 6 C pz 274 -3.997025 10 N pz
Vector 226 Occ=0.000000D+00 E= 1.993937D+00
MO Center= -1.1D+00, 1.2D-01, -1.2D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.329292 10 N s 99 6.856249 4 C py
41 -5.913119 2 N py 126 -5.156148 5 C s
68 -4.365248 3 O s 39 4.285542 2 N s
213 -3.772377 8 C s 186 -3.589818 7 C py
273 3.489284 10 N py 216 -3.444506 8 C pz
Vector 227 Occ=0.000000D+00 E= 2.019871D+00
MO Center= -1.1D+00, -9.0D-02, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.513254 2 N s 242 -10.635336 9 C s
271 6.563749 10 N s 43 -4.946395 2 N s
216 -4.823564 8 C pz 214 -4.726418 8 C px
155 4.235032 6 C s 41 4.123498 2 N py
186 -4.000055 7 C py 99 -3.915412 4 C py
Vector 228 Occ=0.000000D+00 E= 2.037351D+00
MO Center= 5.1D-01, -1.7D-01, 5.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.676059 9 C s 99 8.540193 4 C py
97 -5.991496 4 C s 216 6.001129 8 C pz
213 -5.910225 8 C s 214 5.438869 8 C px
244 5.256143 9 C py 273 -4.655022 10 N py
41 -4.498760 2 N py 322 -3.678685 12 H s
Vector 229 Occ=0.000000D+00 E= 2.053780D+00
MO Center= -1.9D-01, -3.6D-01, -1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.706121 10 N s 39 -12.272307 2 N s
242 10.845112 9 C s 213 -7.713098 8 C s
215 6.176382 8 C py 100 -5.930448 4 C pz
98 -5.578723 4 C px 245 4.713896 9 C pz
243 4.510550 9 C px 275 -3.794117 10 N s
Vector 230 Occ=0.000000D+00 E= 2.058198D+00
MO Center= 1.6D+00, -5.6D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.223345 14 O dxy 386 -1.202165 14 O dyz
199 -0.920930 7 C dxy 202 0.857631 7 C dyz
242 -0.708711 9 C s 271 -0.679045 10 N s
371 0.644570 14 O pz 369 -0.638005 14 O px
272 0.606048 10 N px 214 -0.586402 8 C px
Vector 231 Occ=0.000000D+00 E= 2.073565D+00
MO Center= -4.8D-02, -4.0D-01, -1.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.411614 9 C s 39 11.687693 2 N s
271 -11.717601 10 N s 97 -8.190200 4 C s
99 6.307810 4 C py 244 5.868086 9 C py
216 5.565314 8 C pz 215 -4.844660 8 C py
214 4.787051 8 C px 159 4.066767 6 C s
Vector 232 Occ=0.000000D+00 E= 2.085090D+00
MO Center= 1.6D+00, -5.7D-03, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.947840 7 C dxx 203 -0.924533 7 C dzz
387 -0.868037 14 O dzz 382 0.824961 14 O dxx
276 -0.713332 10 N px 218 0.672153 8 C px
228 0.638795 8 C dxy 231 -0.634615 8 C dyz
278 0.631368 10 N pz 220 -0.601084 8 C pz
Vector 233 Occ=0.000000D+00 E= 2.121604D+00
MO Center= -6.1D-01, 2.7D-01, -6.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.936428 10 N s 215 6.557427 8 C py
213 4.579494 8 C s 242 -4.404537 9 C s
184 -4.257559 7 C s 99 -3.460766 4 C py
273 2.796714 10 N py 126 2.728635 5 C s
187 2.722199 7 C pz 185 2.642488 7 C px
Vector 234 Occ=0.000000D+00 E= 2.163773D+00
MO Center= 1.8D-01, 7.0D-02, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.021244 10 N s 184 -4.354936 7 C s
209 -4.326370 8 C s 201 4.264210 7 C dyy
238 4.099221 9 C s 114 -3.946961 4 C dyy
130 3.775751 5 C s 144 3.371519 5 C dyz
141 3.179958 5 C dxy 258 2.993327 9 C dxz
Vector 235 Occ=0.000000D+00 E= 2.186648D+00
MO Center= -2.6D-01, 6.6D-01, -3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.149150 9 C s 39 -4.983246 2 N s
99 4.253825 4 C py 271 3.624108 10 N s
155 -3.410681 6 C s 130 -3.371305 5 C s
201 2.845353 7 C dyy 129 2.730624 5 C pz
159 2.715203 6 C s 100 -2.651571 4 C pz
Vector 236 Occ=0.000000D+00 E= 2.210408D+00
MO Center= -1.7D+00, 4.3D-01, -1.9D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.047214 1 O dxy 83 -1.043826 3 O dxy
86 0.994627 3 O dyz 28 -0.969070 1 O dyz
58 0.921465 2 N dzz 53 -0.914524 2 N dxx
102 0.677555 4 C px 44 -0.647212 2 N px
40 0.630938 2 N px 104 -0.632807 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.236533D+00
MO Center= 8.8D-01, -1.1D+00, 1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.211171 10 N dxy 228 1.204612 8 C dxy
289 -1.074453 10 N dyz 231 -1.067566 8 C dyz
198 0.891399 7 C dxx 203 -0.806313 7 C dzz
314 -0.635448 11 O dxx 290 0.618942 10 N dzz
260 0.558221 9 C dyz 257 -0.555032 9 C dxy
Vector 238 Occ=0.000000D+00 E= 2.244864D+00
MO Center= 1.2D+00, -5.3D-01, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.809932 10 N s 215 4.999190 8 C py
372 -4.372652 14 O s 213 -3.069336 8 C s
322 2.960497 12 H s 321 -2.861445 12 H s
187 2.360698 7 C pz 185 2.348435 7 C px
242 2.316975 9 C s 245 2.254406 9 C pz
Vector 239 Occ=0.000000D+00 E= 2.295560D+00
MO Center= -3.1D-01, 3.6D-01, -3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.771240 16 H s 113 7.104390 4 C dxz
259 -6.731113 9 C dyy 257 -5.801345 9 C dxy
43 5.403155 2 N s 260 -5.050222 9 C dyz
184 -4.951976 7 C s 116 4.869971 4 C dzz
242 4.546168 9 C s 97 -4.399995 4 C s
Vector 240 Occ=0.000000D+00 E= 2.351249D+00
MO Center= -2.8D-01, -8.5D-01, -2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.233804 2 N dxy 57 -1.173222 2 N dyz
354 0.863481 13 O dxy 357 -0.852803 13 O dyz
285 0.835512 10 N dxx 289 -0.809745 10 N dyz
290 -0.775370 10 N dzz 286 0.705822 10 N dxy
86 -0.639746 3 O dyz 83 0.611230 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.372347D+00
MO Center= 2.5D-02, 3.2D-01, -4.3D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.267481 2 N s 271 -5.268796 10 N s
231 -3.820825 8 C dyz 399 3.260649 16 H s
200 -3.145977 7 C dxz 228 -3.155724 8 C dxy
230 2.942510 8 C dyy 273 -2.802457 10 N py
126 -2.596932 5 C s 257 -2.525720 9 C dxy
Vector 242 Occ=0.000000D+00 E= 2.396855D+00
MO Center= -5.7D-01, -2.9D-01, -5.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.478360 2 N dxy 57 -1.384491 2 N dyz
112 -1.041401 4 C dxy 115 0.983029 4 C dyz
199 0.807824 7 C dxy 202 -0.794734 7 C dyz
285 -0.793552 10 N dxx 290 0.757204 10 N dzz
25 0.722091 1 O dxy 354 -0.700512 13 O dxy
Vector 243 Occ=0.000000D+00 E= 2.439800D+00
MO Center= 1.2D+00, -7.0D-01, 1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.802135 10 N s 368 -4.880212 14 O s
184 4.409475 7 C s 39 4.104857 2 N s
275 3.734514 10 N s 288 -3.572440 10 N dyy
242 -3.496700 9 C s 304 -3.492647 11 O s
155 3.428195 6 C s 230 3.415564 8 C dyy
Vector 244 Occ=0.000000D+00 E= 2.481987D+00
MO Center= -3.4D-02, 2.5D-01, -6.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.264475 14 O s 39 -5.333765 2 N s
43 -3.486496 2 N s 122 3.196740 5 C s
186 3.100853 7 C py 114 -2.993798 4 C dyy
200 -2.955339 7 C dxz 230 2.928423 8 C dyy
216 2.892651 8 C pz 214 2.796264 8 C px
Vector 245 Occ=0.000000D+00 E= 2.552169D+00
MO Center= 1.2D+00, -8.5D-02, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.918241 11 O s 213 3.369708 8 C s
231 3.250775 8 C dyz 372 -3.143379 14 O s
228 3.073218 8 C dxy 39 2.928546 2 N s
130 -2.659037 5 C s 321 -2.668399 12 H s
260 2.594235 9 C dyz 200 2.516892 7 C dxz
Vector 246 Occ=0.000000D+00 E= 2.606576D+00
MO Center= 9.2D-01, -2.8D-01, 1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 9.811971 14 O s 271 4.458562 10 N s
39 4.140426 2 N s 321 -3.999165 12 H s
97 3.528975 4 C s 244 -3.386405 9 C py
201 -3.095959 7 C dyy 300 -3.110993 11 O s
180 -2.879440 7 C s 187 -2.383174 7 C pz
Vector 247 Occ=0.000000D+00 E= 2.618413D+00
MO Center= 3.5D-01, -3.3D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.768572 14 O s 300 5.204086 11 O s
275 4.789041 10 N s 10 4.336035 1 O s
39 -3.418083 2 N s 155 -3.145193 6 C s
201 -2.968911 7 C dyy 271 -2.899944 10 N s
180 -2.749209 7 C s 339 2.733818 13 O s
Vector 248 Occ=0.000000D+00 E= 2.641176D+00
MO Center= -1.0D+00, 6.1D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.997906 2 N s 68 -6.121359 3 O s
10 -5.683796 1 O s 43 -5.284190 2 N s
300 4.531876 11 O s 271 -3.547365 10 N s
70 -3.045413 3 O py 275 2.936910 10 N s
12 2.869351 1 O py 242 2.461589 9 C s
Vector 249 Occ=0.000000D+00 E= 2.664202D+00
MO Center= 3.1D-01, -1.6D+00, 4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.205424 13 O s 273 4.690875 10 N py
242 -4.572699 9 C s 216 -4.374872 8 C pz
214 -4.145440 8 C px 341 3.661350 13 O py
272 3.356264 10 N px 300 -3.153231 11 O s
274 3.126308 10 N pz 322 3.120117 12 H s
Vector 250 Occ=0.000000D+00 E= 2.669870D+00
MO Center= -9.3D-01, 8.4D-02, -9.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.597312 2 N py 68 7.381561 3 O s
10 -6.544477 1 O s 99 -6.559017 4 C py
242 -4.360718 9 C s 215 3.986723 8 C py
275 3.488763 10 N s 130 -3.389163 5 C s
300 3.288258 11 O s 372 -2.990312 14 O s
Vector 251 Occ=0.000000D+00 E= 2.724741D+00
MO Center= -4.7D-02, -6.5D-01, 1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.477756 9 C s 339 -7.079691 13 O s
300 6.487911 11 O s 184 -5.919711 7 C s
214 5.639061 8 C px 216 5.550013 8 C pz
272 -5.320527 10 N px 274 -5.311551 10 N pz
215 4.702454 8 C py 41 -4.256228 2 N py
Vector 252 Occ=0.000000D+00 E= 2.740904D+00
MO Center= 1.4D-01, 5.9D-01, 9.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.484663 9 C px 210 0.477124 8 C px
181 0.453286 7 C px 94 0.440218 4 C px
183 -0.429015 7 C pz 212 -0.419189 8 C pz
235 -0.407952 9 C px 96 -0.401730 4 C pz
206 -0.402166 8 C px 241 -0.402600 9 C pz
Vector 253 Occ=0.000000D+00 E= 2.759690D+00
MO Center= -1.9D-01, 4.6D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.390015 10 N s 41 -4.045323 2 N py
115 -3.974704 4 C dyz 112 -3.787723 4 C dxy
68 -3.642229 3 O s 399 3.455571 16 H s
10 2.900155 1 O s 130 -2.779366 5 C s
343 -2.663174 13 O s 188 2.616614 7 C s
Vector 254 Occ=0.000000D+00 E= 2.841178D+00
MO Center= -1.6D+00, 3.8D-01, -1.8D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.451771 2 N s 39 4.931238 2 N s
213 4.521183 8 C s 126 -4.067682 5 C s
114 -3.696378 4 C dyy 14 -3.555772 1 O s
72 -3.412513 3 O s 155 3.350453 6 C s
245 -3.109442 9 C pz 271 -3.045524 10 N s
Vector 255 Occ=0.000000D+00 E= 2.876973D+00
MO Center= 1.2D+00, -1.1D+00, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.483379 14 O s 271 -7.483466 10 N s
242 5.081140 9 C s 155 -4.929325 6 C s
275 -4.886042 10 N s 184 3.852313 7 C s
321 -3.647827 12 H s 304 3.530597 11 O s
186 3.487748 7 C py 201 -3.348918 7 C dyy
Vector 256 Occ=0.000000D+00 E= 2.879063D+00
MO Center= 4.2D-01, -2.7D-01, 4.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.108381 9 C s 322 2.737438 12 H s
399 -2.547167 16 H s 126 -2.530746 5 C s
271 -2.522722 10 N s 368 2.526963 14 O s
159 2.489135 6 C s 257 2.328788 9 C dxy
259 2.332230 9 C dyy 228 2.286906 8 C dxy
Vector 257 Occ=0.000000D+00 E= 2.953137D+00
MO Center= -1.6D-01, 1.9D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.866896 4 C px 210 -0.867042 8 C px
96 -0.816493 4 C pz 212 0.816290 8 C pz
90 -0.614446 4 C px 206 0.611131 8 C px
92 0.578080 4 C pz 208 -0.574536 8 C pz
123 0.427827 5 C px 125 -0.399270 5 C pz
Vector 258 Occ=0.000000D+00 E= 2.953957D+00
MO Center= -1.6D-01, 1.4D+00, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.961852 5 C px 125 -0.905385 5 C pz
119 -0.710513 5 C px 121 0.668706 5 C pz
112 -0.559351 4 C dxy 115 0.516881 4 C dyz
94 -0.480141 4 C px 96 0.450640 4 C pz
181 -0.447070 7 C px 183 0.421833 7 C pz
Vector 259 Occ=0.000000D+00 E= 2.982477D+00
MO Center= 5.6D-01, 3.0D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.964386 7 C px 183 -0.911666 7 C pz
239 -0.701628 9 C px 177 -0.679913 7 C px
241 0.657054 9 C pz 179 0.640379 7 C pz
235 0.491652 9 C px 237 -0.462843 9 C pz
227 -0.425583 8 C dxx 232 0.415564 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.993493D+00
MO Center= 2.3D-01, 6.7D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.805412 6 C px 154 -0.757687 6 C pz
239 0.658798 9 C px 210 -0.634209 8 C px
241 -0.619502 9 C pz 148 -0.596807 6 C px
212 0.595552 8 C pz 150 0.562107 6 C pz
94 -0.467440 4 C px 235 -0.459895 9 C px
Vector 261 Occ=0.000000D+00 E= 3.030419D+00
MO Center= 1.6D+00, -4.2D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.536427 10 N s 322 -3.328917 12 H s
184 2.893050 7 C s 300 -2.692478 11 O s
368 2.418078 14 O s 219 2.284583 8 C py
159 -2.264933 6 C s 321 2.023923 12 H s
339 1.806540 13 O s 220 -1.642597 8 C pz
Vector 262 Occ=0.000000D+00 E= 3.133974D+00
MO Center= -3.7D-01, 9.6D-01, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.447735 8 C s 126 5.345424 5 C s
389 4.944629 15 H s 215 4.294569 8 C py
242 -4.248618 9 C s 244 -4.151918 9 C py
399 -4.148563 16 H s 128 -3.948316 5 C py
343 3.752044 13 O s 14 -3.347280 1 O s
Vector 263 Occ=0.000000D+00 E= 3.166285D+00
MO Center= 2.2D-01, 6.0D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.716403 2 N py 72 3.729087 3 O s
213 2.758671 8 C s 242 -2.760779 9 C s
14 -2.204522 1 O s 343 -1.989003 13 O s
249 -1.944759 9 C pz 278 -1.771679 10 N pz
276 -1.754826 10 N px 43 -1.721212 2 N s
Vector 264 Occ=0.000000D+00 E= 3.200636D+00
MO Center= 8.3D-02, 6.7D-01, 2.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.597545 9 C dxy 260 -0.584893 9 C dyz
181 0.554259 7 C px 152 -0.548402 6 C px
218 -0.533846 8 C px 102 -0.524039 4 C px
183 -0.523517 7 C pz 154 0.518735 6 C pz
123 0.506774 5 C px 220 0.501314 8 C pz
Vector 265 Occ=0.000000D+00 E= 3.216765D+00
MO Center= 1.1D-01, 6.0D-01, 6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.551163 4 C dxy 109 -0.520976 4 C dyz
193 0.507950 7 C dxy 196 -0.472084 7 C dyz
112 -0.465285 4 C dxy 115 0.429068 4 C dyz
255 -0.409681 9 C dzz 250 0.384234 9 C dxx
221 -0.374712 8 C dxx 226 0.363076 8 C dzz
Vector 266 Occ=0.000000D+00 E= 3.264189D+00
MO Center= 2.5D-01, 8.9D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.551580 6 C px 154 -0.510324 6 C pz
98 -0.417286 4 C px 164 0.398077 6 C dxy
254 0.398797 9 C dyz 167 -0.391522 6 C dyz
148 -0.388073 6 C px 135 0.379289 5 C dxy
170 -0.369952 6 C dxy 150 0.358395 6 C pz
Vector 267 Occ=0.000000D+00 E= 3.266375D+00
MO Center= -3.7D-01, 3.1D-01, -4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.478675 9 C s 213 -6.605881 8 C s
126 6.234702 5 C s 97 -5.865372 4 C s
43 5.386044 2 N s 184 5.312698 7 C s
72 -3.749988 3 O s 343 -3.464507 13 O s
244 3.409262 9 C py 215 -3.085870 8 C py
Vector 268 Occ=0.000000D+00 E= 3.317858D+00
MO Center= 6.8D-01, -1.2D+00, 8.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.909253 10 N s 304 -8.073164 11 O s
300 7.060442 11 O s 213 5.616440 8 C s
72 4.781990 3 O s 159 -4.661748 6 C s
339 4.457532 13 O s 368 -3.849534 14 O s
68 -3.815625 3 O s 242 -3.505200 9 C s
Vector 269 Occ=0.000000D+00 E= 3.360499D+00
MO Center= -1.8D-01, -3.2D-02, -1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.514180 2 N s 242 -9.985397 9 C s
14 -7.061948 1 O s 343 6.554826 13 O s
213 6.151246 8 C s 368 -5.742883 14 O s
97 5.500840 4 C s 10 4.690408 1 O s
68 4.665994 3 O s 339 -4.672643 13 O s
Vector 270 Occ=0.000000D+00 E= 3.383129D+00
MO Center= -1.4D+00, 7.9D-01, -1.6D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.520423 1 O s 72 -10.098911 3 O s
10 -10.018770 1 O s 45 -8.794554 2 N py
68 8.022825 3 O s 242 -4.030676 9 C s
213 3.982160 8 C s 368 -3.797296 14 O s
99 -2.902900 4 C py 126 2.798149 5 C s
Vector 271 Occ=0.000000D+00 E= 3.394359D+00
MO Center= 1.1D+00, -1.1D+00, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.216278 11 O s 300 -12.100542 11 O s
343 -9.891955 13 O s 339 7.125541 13 O s
278 -7.046321 10 N pz 276 -6.966390 10 N px
14 -5.566308 1 O s 72 5.314714 3 O s
368 -5.338894 14 O s 45 5.136775 2 N py
Vector 272 Occ=0.000000D+00 E= 3.412163D+00
MO Center= -5.4D-01, -3.3D-01, -5.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.929279 3 O s 43 7.708103 2 N s
343 -7.271144 13 O s 68 6.285086 3 O s
339 5.559491 13 O s 275 4.717376 10 N s
97 4.399755 4 C s 368 4.070836 14 O s
188 3.458199 7 C s 45 -2.922380 2 N py
Vector 273 Occ=0.000000D+00 E= 3.422837D+00
MO Center= -2.0D-01, 1.8D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.387878 9 C s 343 7.200511 13 O s
159 6.580646 6 C s 339 -6.361522 13 O s
130 -6.081064 5 C s 275 -5.771437 10 N s
101 -4.295679 4 C s 190 3.510826 7 C py
131 -3.435342 5 C px 133 -3.451382 5 C pz
Vector 274 Occ=0.000000D+00 E= 3.437464D+00
MO Center= -5.9D-02, 5.6D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.491821 9 C s 130 3.884672 5 C s
39 -3.597272 2 N s 159 -3.589938 6 C s
133 3.455153 5 C pz 131 3.305740 5 C px
188 -3.253697 7 C s 97 -3.111268 4 C s
101 2.868490 4 C s 343 2.732194 13 O s
Vector 275 Occ=0.000000D+00 E= 3.441755D+00
MO Center= -1.5D-01, 6.8D-01, -2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.737760 9 C dxy 112 0.731376 4 C dxy
254 -0.730283 9 C dyz 115 -0.606408 4 C dyz
135 0.606976 5 C dxy 260 0.541539 9 C dyz
257 -0.533033 9 C dxy 138 -0.512637 5 C dyz
106 -0.497670 4 C dxy 141 -0.450873 5 C dxy
Vector 276 Occ=0.000000D+00 E= 3.461193D+00
MO Center= -9.5D-02, 7.0D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.286029 4 C s 43 -4.478329 2 N s
126 -4.339989 5 C s 242 -3.933205 9 C s
159 -3.838332 6 C s 130 3.609805 5 C s
72 3.231332 3 O s 93 -3.202676 4 C s
389 -3.062744 15 H s 101 2.985200 4 C s
Vector 277 Occ=0.000000D+00 E= 3.475219D+00
MO Center= 3.1D-01, 8.7D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.780160 7 C dxy 196 -0.731606 7 C dyz
199 -0.661711 7 C dxy 202 0.614240 7 C dyz
167 0.527109 6 C dyz 164 -0.520076 6 C dxy
243 0.481899 9 C px 214 -0.479096 8 C px
216 0.453851 8 C pz 245 -0.440153 9 C pz
Vector 278 Occ=0.000000D+00 E= 3.498282D+00
MO Center= 3.8D-01, 6.0D-01, 3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.108643 2 N s 97 -0.868896 4 C s
133 -0.639373 5 C pz 187 -0.632730 7 C pz
368 0.622560 14 O s 104 0.612756 4 C pz
130 -0.611788 5 C s 159 0.600421 6 C s
14 -0.563169 1 O s 197 0.544727 7 C dzz
Vector 279 Occ=0.000000D+00 E= 3.499903D+00
MO Center= 5.3D-03, 9.0D-01, -8.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.803120 2 N s 97 -5.956153 4 C s
368 4.432188 14 O s 130 -4.128032 5 C s
159 3.990931 6 C s 14 -3.879975 1 O s
10 3.639268 1 O s 133 -3.464262 5 C pz
242 3.444529 9 C s 131 -3.378116 5 C px
Vector 280 Occ=0.000000D+00 E= 3.531060D+00
MO Center= 3.0D-01, 3.0D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.050059 9 C s 155 -7.553968 6 C s
275 -5.825099 10 N s 368 4.233178 14 O s
339 -3.943045 13 O s 99 3.114717 4 C py
151 2.810216 6 C s 229 2.800189 8 C dxz
216 2.777270 8 C pz 304 2.781103 11 O s
Vector 281 Occ=0.000000D+00 E= 3.532401D+00
MO Center= 1.8D-01, 7.5D-01, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.669387 5 C dxy 138 -0.646633 5 C dyz
141 -0.490422 5 C dxy 192 -0.470355 7 C dxx
98 -0.460930 4 C px 144 0.462975 5 C dyz
214 0.451629 8 C px 199 0.443433 7 C dxy
222 0.445022 8 C dxy 197 0.438510 7 C dzz
Vector 282 Occ=0.000000D+00 E= 3.594415D+00
MO Center= -9.3D-02, 2.0D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.306671 9 C s 97 -7.858862 4 C s
213 -4.967561 8 C s 244 4.183626 9 C py
155 -3.482577 6 C s 238 -3.457056 9 C s
100 -3.435279 4 C pz 98 -3.060460 4 C px
126 2.896294 5 C s 72 2.429403 3 O s
Vector 283 Occ=0.000000D+00 E= 3.618219D+00
MO Center= 1.7D-01, 9.2D-01, 9.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.908343 5 C s 213 -4.829411 8 C s
275 4.096270 10 N s 130 -3.816493 5 C s
271 3.304740 10 N s 43 -3.125340 2 N s
304 -3.064900 11 O s 188 3.014538 7 C s
372 -2.811502 14 O s 162 -2.726840 6 C pz
Vector 284 Occ=0.000000D+00 E= 3.631039D+00
MO Center= 4.8D-01, 8.3D-01, 4.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.317758 6 C s 368 4.109526 14 O s
215 -3.625537 8 C py 213 -3.574815 8 C s
186 -3.359151 7 C py 130 -2.885571 5 C s
129 -2.663372 5 C pz 126 -2.647329 5 C s
14 -2.514072 1 O s 159 2.431582 6 C s
Vector 285 Occ=0.000000D+00 E= 3.660167D+00
MO Center= 5.7D-02, 3.0D-01, 3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.741642 4 C dxy 112 -0.735457 4 C dxy
115 0.724145 4 C dyz 109 -0.702985 4 C dyz
227 -0.654539 8 C dxx 232 0.635031 8 C dzz
221 0.594188 8 C dxx 226 -0.567772 8 C dzz
245 0.530697 9 C pz 199 -0.498575 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.667560D+00
MO Center= -2.7D-01, 6.4D-01, -3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.662072 5 C s 99 -7.110731 4 C py
213 -5.812462 8 C s 245 4.652755 9 C pz
243 4.440190 9 C px 41 3.804565 2 N py
39 -3.726355 2 N s 216 3.221466 8 C pz
214 3.041351 8 C px 98 -2.994963 4 C px
Vector 287 Occ=0.000000D+00 E= 3.683741D+00
MO Center= 1.2D-01, 4.9D-01, 7.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.075403 4 C py 126 -4.842476 5 C s
184 4.698547 7 C s 186 -4.087802 7 C py
215 -3.744995 8 C py 214 -3.258418 8 C px
216 -3.107806 8 C pz 128 2.688954 5 C py
155 2.656671 6 C s 10 2.392674 1 O s
Vector 288 Occ=0.000000D+00 E= 3.705720D+00
MO Center= 7.4D-01, 4.2D-01, 7.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.399019 7 C s 275 -6.296386 10 N s
213 4.692651 8 C s 97 -4.017202 4 C s
159 4.019241 6 C s 214 -3.870534 8 C px
216 -3.768949 8 C pz 304 3.636336 11 O s
300 -3.573830 11 O s 242 -3.456554 9 C s
Vector 289 Occ=0.000000D+00 E= 3.705863D+00
MO Center= 2.9D-01, 9.0D-01, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.841056 6 C dxy 167 -0.730330 6 C dyz
170 -0.689626 6 C dxy 199 -0.639662 7 C dxy
193 0.623727 7 C dxy 112 -0.595091 4 C dxy
115 0.592556 4 C dyz 106 0.547832 4 C dxy
109 -0.549727 4 C dyz 173 0.544541 6 C dyz
Vector 290 Occ=0.000000D+00 E= 3.717846D+00
MO Center= 3.7D-01, 3.1D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.408301 8 C dxy 231 -1.223412 8 C dyz
222 -1.030141 8 C dxy 225 0.922129 8 C dyz
198 0.676911 7 C dxx 203 -0.628797 7 C dzz
141 -0.453093 5 C dxy 192 -0.449262 7 C dxx
276 -0.443679 10 N px 278 0.439715 10 N pz
Vector 291 Occ=0.000000D+00 E= 3.730883D+00
MO Center= -5.9D-02, 8.4D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.829095 9 C dxy 260 -0.708664 9 C dyz
251 -0.600150 9 C dxy 116 0.595933 4 C dzz
111 -0.568994 4 C dxx 254 0.524969 9 C dyz
110 -0.492193 4 C dzz 163 0.494055 6 C dxx
98 -0.467018 4 C px 105 0.468122 4 C dxx
Vector 292 Occ=0.000000D+00 E= 3.758258D+00
MO Center= 5.1D-01, 6.6D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.959877 4 C s 155 13.316296 6 C s
242 -12.743891 9 C s 126 -12.573093 5 C s
184 -12.376878 7 C s 213 11.511115 8 C s
244 -8.234574 9 C py 215 7.410549 8 C py
100 5.047319 4 C pz 98 4.582790 4 C px
Vector 293 Occ=0.000000D+00 E= 3.760922D+00
MO Center= -5.8D-02, 6.3D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.780785 6 C dyz 116 -0.752451 4 C dzz
170 -0.734939 6 C dxy 111 0.725017 4 C dxx
141 0.726593 5 C dxy 257 -0.716568 9 C dxy
231 -0.659231 8 C dyz 127 -0.644030 5 C px
158 -0.621692 6 C pz 260 0.609997 9 C dyz
Vector 294 Occ=0.000000D+00 E= 3.811690D+00
MO Center= 5.1D-02, 6.2D-01, -4.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.488664 4 C s 126 -7.510386 5 C s
155 5.392795 6 C s 128 4.426264 5 C py
242 -3.203424 9 C s 98 2.948765 4 C px
100 2.937803 4 C pz 186 -2.815005 7 C py
157 -2.572326 6 C py 244 -2.282365 9 C py
Vector 295 Occ=0.000000D+00 E= 3.860904D+00
MO Center= 6.4D-01, 1.3D+00, 5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.624377 6 C s 184 -15.051182 7 C s
213 10.687207 8 C s 126 -9.267466 5 C s
215 6.825720 8 C py 97 5.793322 4 C s
242 -5.572900 9 C s 187 5.341042 7 C pz
185 5.151283 7 C px 157 -4.444801 6 C py
Vector 296 Occ=0.000000D+00 E= 3.867804D+00
MO Center= 9.2D-02, 4.8D-01, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.854826 9 C s 399 -3.362481 16 H s
126 -3.111436 5 C s 184 -2.908116 7 C s
112 -2.678633 4 C dxy 115 -2.651455 4 C dyz
258 2.634133 9 C dxz 99 2.335311 4 C py
10 2.314404 1 O s 41 -2.321449 2 N py
Vector 297 Occ=0.000000D+00 E= 3.872106D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.171194 4 C dxy 115 -0.842573 4 C dyz
199 -0.826789 7 C dxy 202 0.732634 7 C dyz
174 -0.722770 6 C dzz 140 0.694050 5 C dxx
256 -0.624159 9 C dxx 106 -0.603277 4 C dxy
145 -0.586343 5 C dzz 227 -0.585036 8 C dxx
Vector 298 Occ=0.000000D+00 E= 3.902890D+00
MO Center= 1.9D-01, -8.9D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.957792 10 N px 270 -0.900015 10 N pz
264 -0.717982 10 N px 218 -0.689088 8 C px
266 0.674618 10 N pz 220 0.645814 8 C pz
276 0.622523 10 N px 36 -0.617978 2 N px
38 0.579860 2 N pz 278 -0.579879 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.914048D+00
MO Center= 7.6D-02, 6.6D-01, 1.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.292677 9 C s 213 -5.383928 8 C s
155 -4.949277 6 C s 97 -4.317375 4 C s
184 3.536772 7 C s 99 3.192554 4 C py
144 -2.581481 5 C dyz 141 -2.400236 5 C dxy
186 2.352462 7 C py 202 -2.307813 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.928657D+00
MO Center= -8.7D-01, 2.7D-01, -9.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.988063 2 N px 38 -0.926988 2 N pz
32 -0.727263 2 N px 260 0.708722 9 C dyz
257 -0.688486 9 C dxy 34 0.683035 2 N pz
102 -0.657967 4 C px 104 0.623302 4 C pz
100 -0.602102 4 C pz 98 0.595413 4 C px
Vector 301 Occ=0.000000D+00 E= 3.964103D+00
MO Center= 4.0D-01, 5.3D-01, 3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.039811 8 C s 97 -2.497002 4 C s
201 -2.322967 7 C dyy 184 -2.142200 7 C s
43 1.979879 2 N s 122 1.949419 5 C s
142 1.867813 5 C dxz 180 -1.774352 7 C s
258 1.682443 9 C dxz 215 1.601653 8 C py
Vector 302 Occ=0.000000D+00 E= 3.978198D+00
MO Center= 1.8D+00, -1.8D-02, 1.9D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.963558 7 C dxy 202 -0.924636 7 C dyz
324 -0.813950 12 H px 218 -0.792109 8 C px
326 0.768184 12 H pz 220 0.744023 8 C pz
189 0.595466 7 C px 191 -0.571582 7 C pz
327 0.534538 12 H px 231 -0.523861 8 C dyz
Vector 303 Occ=0.000000D+00 E= 4.058516D+00
MO Center= 7.1D-02, 8.2D-01, -2.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.547681 7 C s 213 -3.669992 8 C s
115 -3.219970 4 C dyz 242 3.000844 9 C s
155 -2.932759 6 C s 142 -2.780811 5 C dxz
112 -2.720811 4 C dxy 202 -2.479042 7 C dyz
97 -2.361250 4 C s 114 2.251470 4 C dyy
Vector 304 Occ=0.000000D+00 E= 4.110243D+00
MO Center= -7.1D-01, -1.3D+00, -6.4D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.838090 16 H px 404 -0.786722 16 H pz
405 -0.764372 16 H px 407 0.718108 16 H pz
257 -0.673755 9 C dxy 260 0.668766 9 C dyz
254 -0.587562 9 C dyz 251 0.583174 9 C dxy
218 -0.355330 8 C px 220 0.326436 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.127011D+00
MO Center= -5.5D-01, 2.6D+00, -8.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.857060 15 H px 394 -0.783623 15 H pz
395 -0.741389 15 H px 397 0.678879 15 H pz
135 -0.542577 5 C dxy 144 -0.535429 5 C dyz
127 0.495118 5 C px 213 -0.471804 8 C s
138 0.461077 5 C dyz 141 0.462688 5 C dxy
Vector 306 Occ=0.000000D+00 E= 4.129130D+00
MO Center= -8.8D-02, 4.4D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.443908 8 C s 97 8.322992 4 C s
126 -7.974359 5 C s 155 6.987810 6 C s
184 -6.454175 7 C s 242 -6.258572 9 C s
257 -3.997702 9 C dxy 201 3.900585 7 C dyy
209 -3.767002 8 C s 114 -3.710269 4 C dyy
Vector 307 Occ=0.000000D+00 E= 4.200427D+00
MO Center= 3.5D-01, 4.1D-01, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.041524 9 C s 213 -5.757058 8 C s
216 3.431126 8 C pz 260 -3.308397 9 C dyz
214 3.235071 8 C px 257 -3.243740 9 C dxy
399 3.124424 16 H s 126 -3.097310 5 C s
339 -2.852298 13 O s 122 2.467825 5 C s
Vector 308 Occ=0.000000D+00 E= 4.216806D+00
MO Center= 1.6D-02, 7.6D-02, 1.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.829661 8 C s 184 5.598929 7 C s
231 3.003797 8 C dyz 126 -2.825693 5 C s
186 -2.510940 7 C py 228 2.499223 8 C dxy
113 2.356296 4 C dxz 214 -2.205011 8 C px
216 -2.157131 8 C pz 273 2.068079 10 N py
Vector 309 Occ=0.000000D+00 E= 4.227399D+00
MO Center= 8.2D-02, 1.1D+00, -1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.924162 9 C s 389 -5.147184 15 H s
97 -4.518183 4 C s 99 3.994045 4 C py
144 -3.977133 5 C dyz 143 3.595766 5 C dyy
141 -3.211381 5 C dxy 122 2.854945 5 C s
126 -2.731266 5 C s 113 -2.517223 4 C dxz
Vector 310 Occ=0.000000D+00 E= 4.302201D+00
MO Center= 4.8D-01, 4.4D-01, 4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.147694 9 C s 399 5.223643 16 H s
238 -5.013052 9 C s 155 -4.770634 6 C s
259 -4.642857 9 C dyy 151 3.327779 6 C s
122 -3.301535 5 C s 97 -3.009324 4 C s
201 -2.851826 7 C dyy 113 2.794503 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.340630D+00
MO Center= 8.9D-02, 9.4D-02, 8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.649873 8 C s 155 -4.783057 6 C s
271 -2.674864 10 N s 99 2.641808 4 C py
245 -2.241555 9 C pz 126 2.036063 5 C s
243 -1.949849 9 C px 275 -1.737410 10 N s
244 1.726333 9 C py 127 1.653386 5 C px
Vector 312 Occ=0.000000D+00 E= 4.357947D+00
MO Center= -4.5D-01, 1.0D+00, -5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.886878 4 C s 242 -5.434441 9 C s
184 3.677014 7 C s 155 -3.168817 6 C s
126 -2.754281 5 C s 201 -2.152880 7 C dyy
151 1.717705 6 C s 180 -1.674428 7 C s
128 1.658470 5 C py 93 -1.649799 4 C s
Vector 313 Occ=0.000000D+00 E= 4.383566D+00
MO Center= 1.0D+00, -4.3D-02, 1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.817179 16 H s 238 3.606616 9 C s
259 3.498029 9 C dyy 322 3.179951 12 H s
275 2.885683 10 N s 180 2.841605 7 C s
372 -2.537728 14 O s 304 -2.430877 11 O s
184 -2.234713 7 C s 201 2.139112 7 C dyy
Vector 314 Occ=0.000000D+00 E= 4.403243D+00
MO Center= 3.7D-01, 2.9D-02, 3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.579409 9 C s 97 -3.159523 4 C s
155 3.093140 6 C s 213 -3.087951 8 C s
99 3.004298 4 C py 186 -2.840276 7 C py
126 -2.262026 5 C s 231 -2.143152 8 C dyz
228 -1.775586 8 C dxy 244 1.778594 9 C py
Vector 315 Occ=0.000000D+00 E= 4.456148D+00
MO Center= 7.3D-01, 4.8D-01, 7.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.740197 5 C s 97 4.392951 4 C s
155 3.718296 6 C s 114 -2.743551 4 C dyy
184 -2.461239 7 C s 151 -2.001532 6 C s
244 -1.835691 9 C py 113 1.751068 4 C dxz
202 -1.703302 7 C dyz 199 -1.541735 7 C dxy
Vector 316 Occ=0.000000D+00 E= 4.511447D+00
MO Center= 7.1D-01, 3.5D-01, 7.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.648452 4 C s 213 -3.180558 8 C s
368 2.821308 14 O s 114 -2.754444 4 C dyy
159 -2.554920 6 C s 130 2.439876 5 C s
187 -2.174049 7 C pz 185 -2.141506 7 C px
113 2.094340 4 C dxz 128 1.931028 5 C py
Vector 317 Occ=0.000000D+00 E= 4.550912D+00
MO Center= -4.0D-02, -4.1D-02, -3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.533753 5 C s 159 -3.361770 6 C s
155 3.022001 6 C s 101 2.498980 4 C s
133 2.408903 5 C pz 188 -2.366630 7 C s
190 -2.366169 7 C py 131 2.292250 5 C px
103 2.162918 4 C py 304 2.067821 11 O s
Vector 318 Occ=0.000000D+00 E= 4.601947D+00
MO Center= -7.4D-01, 3.8D-01, -8.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.043935 4 C py 215 -4.952119 8 C py
244 4.632104 9 C py 186 -4.372527 7 C py
242 4.195645 9 C s 97 -3.551187 4 C s
245 -3.340411 9 C pz 213 -2.876074 8 C s
243 -2.718848 9 C px 127 2.647997 5 C px
Vector 319 Occ=0.000000D+00 E= 4.633167D+00
MO Center= 2.2D-01, -2.6D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.546800 8 C s 99 5.334569 4 C py
231 -5.261204 8 C dyz 260 -5.104987 9 C dyz
257 -5.039329 9 C dxy 228 -4.926570 8 C dxy
126 -4.253674 5 C s 114 -4.137761 4 C dyy
186 -4.019401 7 C py 245 -4.021215 9 C pz
Vector 320 Occ=0.000000D+00 E= 4.762166D+00
MO Center= 1.1D-01, 3.3D-01, 9.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.313257 7 C s 97 -3.039380 4 C s
126 -2.974610 5 C s 389 2.797556 15 H s
368 -2.525904 14 O s 200 2.355871 7 C dxz
93 2.081502 4 C s 143 -1.859620 5 C dyy
130 -1.832395 5 C s 242 -1.818636 9 C s
Vector 321 Occ=0.000000D+00 E= 4.834081D+00
MO Center= -2.7D-01, -2.4D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.743859 16 H s 259 -4.115083 9 C dyy
242 -3.110696 9 C s 230 2.907251 8 C dyy
257 -2.903653 9 C dxy 238 -2.626497 9 C s
209 2.581324 8 C s 93 2.436511 4 C s
260 -2.306164 9 C dyz 113 2.250124 4 C dxz
Vector 322 Occ=0.000000D+00 E= 4.855991D+00
MO Center= -3.1D-01, 4.1D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.026689 6 C s 242 -3.631081 9 C s
389 -3.345295 15 H s 271 3.073467 10 N s
151 -2.252152 6 C s 39 2.218336 2 N s
143 1.963366 5 C dyy 144 -1.956111 5 C dyz
184 -1.952194 7 C s 238 1.854722 9 C s
Vector 323 Occ=0.000000D+00 E= 4.934882D+00
MO Center= 4.5D-01, -1.3D+00, 6.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.832119 10 N dxx 284 -0.786195 10 N dzz
285 -0.785668 10 N dxx 290 0.735633 10 N dzz
283 -0.550816 10 N dyz 289 0.545525 10 N dyz
48 0.491423 2 N dxy 54 -0.458035 2 N dxy
227 0.459889 8 C dxx 286 -0.432502 10 N dxy
Vector 324 Occ=0.000000D+00 E= 4.942226D+00
MO Center= -2.2D-01, -1.7D-01, -2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.835259 2 N s 271 -3.775866 10 N s
213 2.459597 8 C s 273 -1.962908 10 N py
126 -1.805854 5 C s 230 1.610575 8 C dyy
114 -1.373578 4 C dyy 231 -1.352055 8 C dyz
97 -1.331822 4 C s 300 1.337781 11 O s
Vector 325 Occ=0.000000D+00 E= 4.945910D+00
MO Center= -1.1D+00, 4.3D-02, -1.2D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.221482 2 N dxy 54 -1.181871 2 N dxy
51 -1.123274 2 N dyz 57 1.089293 2 N dyz
112 0.789830 4 C dxy 115 -0.752513 4 C dyz
280 -0.637726 10 N dxy 283 0.635557 10 N dyz
289 -0.567590 10 N dyz 286 0.562042 10 N dxy
Vector 326 Occ=0.000000D+00 E= 4.964528D+00
MO Center= -5.6D-02, -9.0D-01, 2.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.077315 10 N dxy 283 -0.954172 10 N dyz
286 -0.957267 10 N dxy 289 0.850451 10 N dyz
51 -0.568818 2 N dyz 57 0.547303 2 N dyz
228 -0.534025 8 C dxy 48 0.515732 2 N dxy
54 -0.505820 2 N dxy 47 0.493608 2 N dxx
Vector 327 Occ=0.000000D+00 E= 4.974733D+00
MO Center= -9.7D-01, -1.1D-01, -1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.832301 2 N dxx 52 -0.829139 2 N dzz
53 -0.728450 2 N dxx 58 0.724875 2 N dzz
280 -0.567269 10 N dxy 286 0.494206 10 N dxy
283 0.459358 10 N dyz 284 -0.434606 10 N dzz
289 -0.397042 10 N dyz 290 0.395751 10 N dzz
Vector 328 Occ=0.000000D+00 E= 5.104859D+00
MO Center= 9.9D-01, -1.8D+00, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.870380 11 O px 299 -0.817030 11 O pz
293 -0.711141 11 O px 295 0.667862 11 O pz
301 -0.568520 11 O px 336 -0.555906 13 O px
303 0.533688 11 O pz 338 0.520562 13 O pz
332 0.459381 13 O px 334 -0.430058 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.126928D+00
MO Center= -8.1D-01, -4.4D-01, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.642742 3 O px 67 -0.603429 3 O pz
297 -0.600112 11 O px 7 -0.572422 1 O px
299 0.563631 11 O pz 9 0.537553 1 O pz
61 -0.527223 3 O px 63 0.495008 3 O pz
293 0.483393 11 O px 3 0.470464 1 O px
Vector 330 Occ=0.000000D+00 E= 5.130615D+00
MO Center= -1.2D-01, -1.5D+00, 1.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.877333 13 O px 338 -0.824619 13 O pz
332 -0.709910 13 O px 334 0.667393 13 O pz
340 -0.630175 13 O px 342 0.593202 13 O pz
276 -0.570391 10 N px 278 0.531445 10 N pz
7 -0.524578 1 O px 9 0.492470 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.140081D+00
MO Center= -2.0D+00, 4.6D-01, -2.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.805574 3 O px 67 -0.759054 3 O pz
7 0.743273 1 O px 44 -0.713666 2 N px
9 -0.697888 1 O pz 46 0.667690 2 N pz
61 -0.649939 3 O px 63 0.612333 3 O pz
3 -0.599079 1 O px 69 -0.596039 3 O px
Vector 332 Occ=0.000000D+00 E= 5.151287D+00
MO Center= -3.0D-01, -4.5D-01, -2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.775956 9 C s 257 2.920301 9 C dxy
231 2.814078 8 C dyz 184 2.767093 7 C s
260 2.764002 9 C dyz 228 2.624905 8 C dxy
155 -2.540211 6 C s 399 -2.375477 16 H s
130 2.302601 5 C s 213 -2.189446 8 C s
Vector 333 Occ=0.000000D+00 E= 5.160058D+00
MO Center= -9.0D-01, 1.3D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.761082 5 C pz 131 2.543910 5 C px
159 -2.555153 6 C s 188 -2.035441 7 C s
101 1.855639 4 C s 72 1.623010 3 O s
130 1.594517 5 C s 45 1.516018 2 N py
14 -1.506803 1 O s 99 1.503225 4 C py
Vector 334 Occ=0.000000D+00 E= 5.177179D+00
MO Center= 1.9D+00, 6.7D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.129744 14 O px 367 -1.065757 14 O pz
189 -0.982111 7 C px 191 0.930558 7 C pz
361 -0.899283 14 O px 363 0.848816 14 O pz
369 -0.845145 14 O px 218 0.833793 8 C px
371 0.796149 14 O pz 220 -0.787043 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.227138D+00
MO Center= -2.0D-01, -1.2D+00, -9.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.469426 13 O s 14 1.847850 1 O s
159 1.846553 6 C s 184 -1.840945 7 C s
242 -1.813176 9 C s 130 -1.746698 5 C s
399 -1.663164 16 H s 101 -1.636937 4 C s
45 -1.597941 2 N py 249 1.595364 9 C pz
Vector 336 Occ=0.000000D+00 E= 5.230402D+00
MO Center= -1.2D+00, 2.6D-01, -1.3D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.600768 6 C s 130 -4.104373 5 C s
101 -3.783329 4 C s 45 -3.698802 2 N py
188 3.571966 7 C s 72 -3.293434 3 O s
131 -3.198636 5 C px 133 -3.116737 5 C pz
14 3.021678 1 O s 132 -3.009940 5 C py
Vector 337 Occ=0.000000D+00 E= 5.243540D+00
MO Center= 1.1D+00, -1.5D+00, 1.4D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.311018 11 O s 275 -3.858991 10 N s
130 2.919708 5 C s 278 -2.747016 10 N pz
276 -2.549228 10 N px 249 -2.155449 9 C pz
188 -2.061953 7 C s 101 2.033895 4 C s
162 1.967783 6 C pz 220 1.939374 8 C pz
Vector 338 Occ=0.000000D+00 E= 5.247708D+00
MO Center= -1.3D+00, -1.6D-01, -1.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.860897 2 N s 275 -3.356993 10 N s
72 -2.319012 3 O s 343 2.252395 13 O s
14 -2.010984 1 O s 113 1.721077 4 C dxz
219 -1.600307 8 C py 277 1.340569 10 N py
39 -1.248763 2 N s 104 1.254609 4 C pz
Vector 339 Occ=0.000000D+00 E= 5.334057D+00
MO Center= 2.0D-01, 5.7D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.083096 10 N s 182 -2.307116 7 C py
95 2.006621 4 C py 186 -1.766154 7 C py
154 1.651654 6 C pz 115 1.614518 4 C dyz
184 -1.574963 7 C s 39 -1.559139 2 N s
202 1.564542 7 C dyz 125 1.525724 5 C pz
Vector 340 Occ=0.000000D+00 E= 5.374975D+00
MO Center= -6.0D-01, -1.1D-02, -6.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.361325 2 N s 242 -6.381005 9 C s
271 5.598849 10 N s 126 -5.490669 5 C s
155 4.535053 6 C s 184 -4.303684 7 C s
114 -4.012877 4 C dyy 97 3.859681 4 C s
213 3.295918 8 C s 93 -3.167917 4 C s
Vector 341 Occ=0.000000D+00 E= 5.500086D+00
MO Center= -2.4D-01, -5.0D-01, -2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.519256 10 N s 39 -7.552064 2 N s
215 4.843224 8 C py 184 -2.897542 7 C s
126 2.704675 5 C s 98 -2.638701 4 C px
100 -2.613203 4 C pz 209 -2.339846 8 C s
267 -2.292045 10 N s 93 2.145314 4 C s
Vector 342 Occ=0.000000D+00 E= 5.598629D+00
MO Center= 4.8D-01, -1.2D+00, 6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.622886 10 N dyz 215 2.455847 8 C py
286 -2.444833 10 N dxy 184 -1.944575 7 C s
273 1.787559 10 N py 230 -1.698902 8 C dyy
229 1.673715 8 C dxz 213 1.437944 8 C s
271 1.326750 10 N s 114 1.224004 4 C dyy
Vector 343 Occ=0.000000D+00 E= 5.640053D+00
MO Center= -7.7D-01, 1.2D-01, -8.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.277883 4 C dyz 126 1.992152 5 C s
230 -1.866870 8 C dyy 112 1.849211 4 C dxy
184 -1.775660 7 C s 242 1.695013 9 C s
97 -1.676517 4 C s 42 -1.646105 2 N pz
113 1.574915 4 C dxz 229 1.546985 8 C dxz
Vector 344 Occ=0.000000D+00 E= 5.678470D+00
MO Center= -4.8D-01, -7.9D-01, -4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.414026 8 C py 273 1.974726 10 N py
228 1.733464 8 C dxy 231 1.735037 8 C dyz
57 -1.703732 2 N dyz 287 -1.695743 10 N dxz
112 -1.645699 4 C dxy 288 1.570756 10 N dyy
115 -1.502731 4 C dyz 100 -1.399438 4 C pz
Vector 345 Occ=0.000000D+00 E= 5.772656D+00
MO Center= -5.9D-01, -1.2D-01, -6.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.996743 4 C dyz 112 3.868305 4 C dxy
242 -3.425042 9 C s 57 2.975482 2 N dyz
54 2.818616 2 N dxy 259 2.775559 9 C dyy
238 2.661711 9 C s 228 2.627915 8 C dxy
231 2.617617 8 C dyz 257 2.620881 9 C dxy
Vector 346 Occ=0.000000D+00 E= 5.944027D+00
MO Center= 1.6D+00, 2.7D-01, 1.7D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.497499 6 C s 186 -2.424281 7 C py
229 2.195347 8 C dxz 130 -1.959876 5 C s
216 -1.861431 8 C pz 214 -1.803426 8 C px
228 -1.748110 8 C dxy 231 -1.652930 8 C dyz
322 1.645048 12 H s 159 1.485292 6 C s
Vector 347 Occ=0.000000D+00 E= 6.271825D+00
MO Center= 1.5D+00, -2.5D-01, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.254028 8 C s 271 1.959481 10 N s
215 1.499453 8 C py 200 -1.421703 7 C dxz
184 -1.211435 7 C s 267 -1.205220 10 N s
130 1.122298 5 C s 367 -1.042201 14 O pz
155 0.957698 6 C s 201 0.957134 7 C dyy
Vector 348 Occ=0.000000D+00 E= 6.388910D+00
MO Center= 1.0D+00, -9.5D-01, 1.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -2.630503 8 C dyz 201 2.534968 7 C dyy
228 -2.450545 8 C dxy 155 2.107212 6 C s
229 -1.769786 8 C dxz 184 -1.705980 7 C s
242 -1.693157 9 C s 97 1.624581 4 C s
213 1.430004 8 C s 287 1.420947 10 N dxz
Vector 349 Occ=0.000000D+00 E= 6.407731D+00
MO Center= -1.4D+00, 5.6D-01, -1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.197139 4 C dyy 213 -2.540350 8 C s
155 -2.222405 6 C s 56 -2.169706 2 N dyy
184 2.121844 7 C s 126 2.083151 5 C s
201 -2.010303 7 C dyy 122 -1.988451 5 C s
238 -1.959402 9 C s 231 1.748697 8 C dyz
Vector 350 Occ=0.000000D+00 E= 6.502142D+00
MO Center= 1.8D-01, -1.6D+00, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.604510 7 C s 337 1.369762 13 O py
343 1.305419 13 O s 269 1.283300 10 N py
214 -1.256967 8 C px 216 -1.223859 8 C pz
268 1.186697 10 N px 37 -1.175911 2 N py
215 -1.174633 8 C py 99 1.160027 4 C py
Vector 351 Occ=0.000000D+00 E= 6.525377D+00
MO Center= -1.4D+00, -1.2D-01, -1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.178798 2 N py 99 -1.808816 4 C py
242 -1.700556 9 C s 41 1.558499 2 N py
57 -1.433801 2 N dyz 54 -1.372103 2 N dxy
14 -1.296257 1 O s 66 1.283508 3 O py
72 1.248676 3 O s 238 -1.251252 9 C s
Vector 352 Occ=0.000000D+00 E= 6.841422D+00
MO Center= 6.7D-01, -2.5D+00, 9.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.800948 13 O dzz 347 0.750228 13 O dxx
348 -0.637335 13 O dxy 312 -0.492791 11 O dyz
309 0.489160 11 O dxy 351 0.460476 13 O dyz
358 0.392661 13 O dzz 353 -0.367287 13 O dxx
354 0.318878 13 O dxy 315 -0.235209 11 O dxy
Vector 353 Occ=0.000000D+00 E= 6.847399D+00
MO Center= -2.2D+00, 7.1D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.687411 1 O dyz 77 -0.654609 3 O dxy
19 -0.623622 1 O dxy 18 -0.593901 1 O dxx
23 0.532894 1 O dzz 80 0.530467 3 O dyz
81 -0.497511 3 O dzz 76 0.442157 3 O dxx
28 -0.320751 1 O dyz 83 0.299141 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.856824D+00
MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.113323 11 O dxy 312 -1.039006 11 O dyz
315 -0.564906 11 O dxy 318 0.530344 11 O dyz
377 0.477581 14 O dxy 348 0.459093 13 O dxy
380 -0.452885 14 O dyz 351 -0.387241 13 O dyz
352 0.261209 13 O dzz 383 -0.242550 14 O dxy
Vector 355 Occ=0.000000D+00 E= 6.862638D+00
MO Center= -1.8D+00, 2.4D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.662725 3 O dzz 76 -0.631167 3 O dxx
18 -0.591128 1 O dxx 23 0.567897 1 O dzz
77 0.407216 3 O dxy 309 0.406074 11 O dxy
312 -0.379106 11 O dyz 87 -0.329176 3 O dzz
82 0.310945 3 O dxx 22 0.297400 1 O dyz
Vector 356 Occ=0.000000D+00 E= 6.949149D+00
MO Center= -1.8D+00, 4.8D-01, -1.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.474989 2 N s 97 -2.037137 4 C s
20 -1.326248 1 O dxz 213 -1.321119 8 C s
155 -1.253497 6 C s 242 0.887035 9 C s
275 0.877121 10 N s 78 -0.848169 3 O dxz
399 -0.800229 16 H s 126 0.776197 5 C s
Vector 357 Occ=0.000000D+00 E= 6.954128D+00
MO Center= -3.6D-01, -2.1D+00, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 -1.350760 13 O dxz 275 1.266006 10 N s
242 1.144623 9 C s 97 -1.129443 4 C s
215 0.940169 8 C py 43 -0.919754 2 N s
78 0.912804 3 O dxz 100 -0.909201 4 C pz
126 0.837998 5 C s 98 -0.805410 4 C px
Vector 358 Occ=0.000000D+00 E= 6.985789D+00
MO Center= -1.8D+00, 3.5D-02, -1.9D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.044387 9 C s 213 -3.226326 8 C s
99 2.558447 4 C py 97 -2.378131 4 C s
41 -1.944160 2 N py 244 1.729764 9 C py
216 1.635673 8 C pz 214 1.537234 8 C px
10 1.185458 1 O s 78 -1.128970 3 O dxz
Vector 359 Occ=0.000000D+00 E= 7.016909D+00
MO Center= 1.3D+00, -2.0D+00, 1.6D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.849152 13 O dxy 351 -0.830772 13 O dyz
308 0.715807 11 O dxx 313 -0.716663 11 O dzz
354 -0.581303 13 O dxy 357 0.569557 13 O dyz
319 0.492426 11 O dzz 314 -0.489803 11 O dxx
377 -0.436400 14 O dxy 380 0.412193 14 O dyz
Vector 360 Occ=0.000000D+00 E= 7.040270D+00
MO Center= -2.2D+00, 6.6D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.836900 1 O dxy 80 -0.751660 3 O dyz
77 0.713726 3 O dxy 22 -0.702478 1 O dyz
25 -0.597543 1 O dxy 54 -0.566776 2 N dxy
86 0.537460 3 O dyz 57 0.530306 2 N dyz
83 -0.512162 3 O dxy 28 0.503195 1 O dyz
Vector 361 Occ=0.000000D+00 E= 7.057228D+00
MO Center= 1.2D+00, -1.8D+00, 1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 0.693594 13 O dyz 313 -0.663553 11 O dzz
308 0.657470 11 O dxx 348 -0.657300 13 O dxy
377 0.491827 14 O dxy 380 -0.484789 14 O dyz
347 -0.458432 13 O dxx 357 -0.457664 13 O dyz
314 -0.450644 11 O dxx 319 0.452140 11 O dzz
Vector 362 Occ=0.000000D+00 E= 7.069584D+00
MO Center= 1.9D+00, 3.5D-01, 2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.889810 14 O dxx 381 -0.843611 14 O dzz
382 -0.585022 14 O dxx 380 -0.559615 14 O dyz
387 0.555279 14 O dzz 377 0.425940 14 O dxy
386 0.354857 14 O dyz 203 0.342617 7 C dzz
198 -0.329255 7 C dxx 351 -0.319659 13 O dyz
Vector 363 Occ=0.000000D+00 E= 7.078228D+00
MO Center= -2.2D+00, 5.3D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.976589 3 O dxy 19 0.959120 1 O dxy
80 0.960871 3 O dyz 22 -0.862448 1 O dyz
83 0.668567 3 O dxy 86 -0.657557 3 O dyz
25 -0.654224 1 O dxy 28 0.588643 1 O dyz
40 -0.388659 2 N px 42 0.364995 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.086900D+00
MO Center= 1.8D+00, -1.8D-02, 1.9D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.074009 14 O dxy 380 -0.924313 14 O dyz
383 -0.705505 14 O dxy 386 0.606366 14 O dyz
309 -0.524580 11 O dxy 381 0.525740 14 O dzz
312 0.490761 11 O dyz 351 -0.434521 13 O dyz
348 0.430905 13 O dxy 376 -0.431532 14 O dxx
Vector 365 Occ=0.000000D+00 E= 7.153776D+00
MO Center= 1.1D+00, -1.3D+00, 1.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.934912 9 C s 155 -2.049043 6 C s
97 -2.009095 4 C s 126 1.390488 5 C s
186 1.279809 7 C py 216 1.137072 8 C pz
214 1.084026 8 C px 275 -1.063265 10 N s
300 -1.064996 11 O s 231 0.935577 8 C dyz
Vector 366 Occ=0.000000D+00 E= 7.178734D+00
MO Center= -1.6D+00, 3.8D-01, -1.8D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.005993 9 C s 126 1.472961 5 C s
97 -1.360109 4 C s 213 -1.236326 8 C s
41 1.102586 2 N py 216 1.076162 8 C pz
155 -1.043437 6 C s 214 0.994988 8 C px
186 0.833190 7 C py 243 0.785656 9 C px
Vector 367 Occ=0.000000D+00 E= 7.192328D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.374413 7 C s 215 -1.152602 8 C py
271 -1.133292 10 N s 97 -0.928937 4 C s
274 0.895975 10 N pz 309 -0.899139 11 O dxy
272 0.870943 10 N px 339 0.824259 13 O s
310 -0.798248 11 O dxz 312 -0.800483 11 O dyz
Vector 368 Occ=0.000000D+00 E= 7.298900D+00
MO Center= -6.0D-02, -9.6D-01, 2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.197768 10 N s 242 -1.983584 9 C s
215 1.944015 8 C py 39 1.801710 2 N s
184 -1.779045 7 C s 275 1.694397 10 N s
273 1.543452 10 N py 126 -1.427107 5 C s
155 1.374469 6 C s 244 -1.354050 9 C py
Vector 369 Occ=0.000000D+00 E= 7.339826D+00
MO Center= -9.0D-01, -3.8D-01, -9.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.371933 2 N s 271 -3.654276 10 N s
215 -3.142651 8 C py 126 -2.406552 5 C s
98 2.230570 4 C px 100 2.230877 4 C pz
213 1.969306 8 C s 43 1.872508 2 N s
42 1.747210 2 N pz 245 -1.687452 9 C pz
Vector 370 Occ=0.000000D+00 E= 7.457452D+00
MO Center= 1.4D+00, -4.5D-01, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.939936 14 O s 271 -3.725129 10 N s
155 -3.229261 6 C s 339 1.951488 13 O s
187 -1.928514 7 C pz 321 -1.807612 12 H s
370 -1.755060 14 O py 186 1.693772 7 C py
185 -1.665643 7 C px 300 1.615488 11 O s
Vector 371 Occ=0.000000D+00 E= 7.494255D+00
MO Center= 1.4D+00, -9.2D-01, 1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.663813 14 O s 300 -2.716932 11 O s
187 -2.295732 7 C pz 215 -2.255743 8 C py
275 -2.161595 10 N s 155 -2.109237 6 C s
185 -2.114282 7 C px 273 -2.080586 10 N py
242 1.981639 9 C s 180 -1.946519 7 C s
Vector 372 Occ=0.000000D+00 E= 7.511685D+00
MO Center= -1.8D+00, 5.5D-01, -2.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.043231 3 O s 10 2.834059 1 O s
43 2.727601 2 N s 242 -2.532115 9 C s
368 -2.523624 14 O s 155 1.651939 6 C s
70 1.613182 3 O py 35 -1.585436 2 N s
12 -1.520659 1 O py 126 -1.524044 5 C s
Vector 373 Occ=0.000000D+00 E= 7.538240D+00
MO Center= 5.5D-01, -9.3D-01, 6.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.775055 11 O s 339 -3.153825 13 O s
214 2.692683 8 C px 216 2.690846 8 C pz
68 2.499614 3 O s 41 2.445487 2 N py
10 -2.385032 1 O s 272 -2.381146 10 N px
274 -2.363417 10 N pz 99 -2.261722 4 C py
Vector 374 Occ=0.000000D+00 E= 7.566907D+00
MO Center= -1.2D+00, -7.5D-03, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.278180 9 C s 41 -4.719629 2 N py
10 4.465543 1 O s 68 -4.369439 3 O s
99 4.136433 4 C py 300 2.745686 11 O s
126 -2.529060 5 C s 339 -2.380314 13 O s
216 2.006017 8 C pz 214 1.901948 8 C px
Vector 375 Occ=0.000000D+00 E= 7.616117D+00
MO Center= 1.5D+00, -6.3D-01, 1.7D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.433946 13 O s 242 -3.513919 9 C s
300 -2.981490 11 O s 216 -2.893973 8 C pz
214 -2.824996 8 C px 273 2.614236 10 N py
186 -2.512851 7 C py 184 2.402920 7 C s
272 2.165470 10 N px 275 2.148200 10 N s
Vector 376 Occ=0.000000D+00 E= 7.699269D+00
MO Center= 2.0D+00, 4.5D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.537645 8 C py 321 -2.253402 12 H s
372 -2.237004 14 O s 186 2.099294 7 C py
328 -1.768231 12 H py 275 1.625913 10 N s
213 1.597231 8 C s 185 1.454535 7 C px
386 -1.396035 14 O dyz 370 -1.357111 14 O py
Vector 377 Occ=0.000000D+00 E= 8.740524D+00
MO Center= 1.2D-02, 5.6D-01, -4.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.775671 9 C s 97 3.715907 4 C s
122 3.225652 5 C s 213 3.217225 8 C s
43 -2.924116 2 N s 93 2.717608 4 C s
151 2.536135 6 C s 180 2.455919 7 C s
209 2.452481 8 C s 242 2.256489 9 C s
Vector 378 Occ=0.000000D+00 E= 8.825155D+00
MO Center= 2.3D-01, 8.3D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.532171 6 C s 238 -3.966083 9 C s
184 3.351961 7 C s 213 -3.187405 8 C s
126 3.061584 5 C s 97 -2.713718 4 C s
122 2.145072 5 C s 180 2.020980 7 C s
163 -1.735151 6 C dxx 166 -1.729632 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.865467D+00
MO Center= 2.8D-01, 5.5D-01, 2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.016827 8 C s 209 3.676450 8 C s
97 -3.571188 4 C s 180 3.522402 7 C s
184 3.140716 7 C s 122 -3.111806 5 C s
93 -2.874102 4 C s 275 -2.733028 10 N s
43 2.425197 2 N s 221 -1.808484 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.043911D+00
MO Center= 7.0D-02, 7.3D-01, 4.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.370931 4 C s 184 5.049239 7 C s
155 -4.337375 6 C s 242 -3.919543 9 C s
93 3.309069 4 C s 151 -2.984264 6 C s
180 2.793990 7 C s 238 -2.487664 9 C s
43 -2.173946 2 N s 116 -2.000166 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.055771D+00
MO Center= 2.0D-01, 5.3D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.383919 8 C s 126 4.730929 5 C s
242 -4.378956 9 C s 184 -3.902163 7 C s
122 3.358155 5 C s 159 3.088322 6 C s
209 3.097494 8 C s 130 -2.485208 5 C s
275 -2.421130 10 N s 188 2.376337 7 C s
Vector 382 Occ=0.000000D+00 E= 9.187223D+00
MO Center= 1.2D-01, 1.0D+00, 3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.727840 6 C s 97 7.047020 4 C s
126 -7.051792 5 C s 242 -6.753674 9 C s
184 -6.384752 7 C s 213 6.186238 8 C s
151 3.072539 6 C s 122 -2.464093 5 C s
238 -2.329588 9 C s 130 2.152499 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282450D+01
MO Center= -4.8D-01, -5.3D-01, -4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.371927 2 N s 271 -5.170855 10 N s
35 4.902620 2 N s 267 -4.663882 10 N s
47 -2.343311 2 N dxx 52 -2.342989 2 N dzz
50 -2.318557 2 N dyy 279 2.235194 10 N dxx
282 2.238469 10 N dyy 284 2.235143 10 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284274D+01
MO Center= -3.6D-01, -6.3D-01, -3.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.543169 10 N s 39 5.083811 2 N s
267 4.822385 10 N s 35 4.676466 2 N s
279 -2.337439 10 N dxx 282 -2.333875 10 N dyy
284 -2.337368 10 N dzz 47 -2.242663 2 N dxx
52 -2.242311 2 N dzz 50 -2.223745 2 N dyy
Vector 385 Occ=0.000000D+00 E= 1.789291D+01
MO Center= 1.4D+00, -1.6D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.367105 10 N s 296 5.169018 11 O s
300 4.918587 11 O s 304 -4.475955 11 O s
335 4.215823 13 O s 339 3.937360 13 O s
364 -3.499134 14 O s 159 -3.352110 6 C s
368 -3.163544 14 O s 343 -2.924387 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794188D+01
MO Center= -1.5D+00, 5.5D-01, -1.6D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.933825 2 N s 64 4.893805 3 O s
68 4.827587 3 O s 6 4.768444 1 O s
10 4.512528 1 O s 159 4.386838 6 C s
14 -4.280102 1 O s 72 -4.213523 3 O s
130 -3.850095 5 C s 133 -3.399478 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.795890D+01
MO Center= 9.8D-01, -4.8D-02, 1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.734629 14 O s 368 5.613066 14 O s
275 4.468040 10 N s 43 3.593985 2 N s
339 3.386702 13 O s 335 3.356712 13 O s
343 -3.197265 13 O s 376 -2.544963 14 O dxx
381 -2.543894 14 O dzz 379 -2.529388 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812584D+01
MO Center= -2.0D+00, 3.8D-01, -2.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.183377 1 O s 72 -7.025278 3 O s
68 5.825694 3 O s 10 -5.788782 1 O s
45 -5.647637 2 N py 6 -5.018963 1 O s
64 5.028610 3 O s 18 2.264411 1 O dxx
21 2.265974 1 O dyy 23 2.265292 1 O dzz
Vector 389 Occ=0.000000D+00 E= 1.814903D+01
MO Center= 9.8D-01, -2.0D+00, 1.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.880205 11 O s 343 -7.186293 13 O s
300 -6.280018 11 O s 339 5.833633 13 O s
296 -4.970183 11 O s 335 4.726825 13 O s
276 -3.961300 10 N px 278 -3.962914 10 N pz
277 -2.670065 10 N py 130 2.527282 5 C s
Vector 390 Occ=0.000000D+00 E= 3.499561D+01
MO Center= 2.7D-01, 1.2D+00, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.975325 6 C s 151 4.413290 6 C s
147 -3.106722 6 C s 242 2.974432 9 C s
213 2.956199 8 C s 97 2.817745 4 C s
122 2.831135 5 C s 238 2.706758 9 C s
43 -2.629383 2 N s 130 2.598508 5 C s
Vector 391 Occ=0.000000D+00 E= 3.590803D+01
MO Center= 1.7D-02, 1.1D+00, -8.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.717980 5 C s 155 -5.242667 6 C s
213 4.605804 8 C s 122 4.159975 5 C s
159 3.924458 6 C s 242 -3.417716 9 C s
118 -3.067057 5 C s 130 -3.031694 5 C s
188 2.930545 7 C s 275 -2.541451 10 N s
Vector 392 Occ=0.000000D+00 E= 3.605753D+01
MO Center= 3.9D-01, 1.0D+00, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.523969 4 C s 184 5.391687 7 C s
126 -5.023469 5 C s 180 3.911908 7 C s
122 -3.055963 5 C s 176 -3.060446 7 C s
118 2.561156 5 C s 209 2.207913 8 C s
213 2.218863 8 C s 198 -2.128176 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.624768D+01
MO Center= 3.8D-01, 2.8D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.654443 8 C s 184 6.365728 7 C s
238 -4.578855 9 C s 97 -3.642332 4 C s
151 3.237421 6 C s 180 3.021870 7 C s
176 -2.677320 7 C s 234 2.438306 9 C s
201 -2.228884 7 C dyy 203 -2.045807 7 C dzz
Vector 394 Occ=0.000000D+00 E= 3.635034D+01
MO Center= -2.7D-01, 2.2D-01, -3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.478190 4 C s 213 -5.899866 8 C s
93 4.386622 4 C s 43 -3.846157 2 N s
89 -3.644704 4 C s 209 -3.514257 8 C s
205 2.839256 8 C s 116 -2.748659 4 C dzz
111 -2.733815 4 C dxx 114 -2.710842 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.663966D+01
MO Center= 1.2D-01, 4.0D-01, 9.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.547112 7 C s 242 5.421650 9 C s
213 -5.254839 8 C s 238 4.699182 9 C s
155 -4.387920 6 C s 97 -3.883701 4 C s
126 3.830122 5 C s 151 -3.279393 6 C s
234 -2.933359 9 C s 180 2.392797 7 C s
Vector 396 Occ=0.000000D+00 E= 5.102623D+01
MO Center= -7.1D-01, -3.3D-01, -7.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.512638 2 N s 271 -5.116168 10 N s
35 4.234255 2 N s 31 -3.497765 2 N s
267 -3.417727 10 N s 263 2.825116 10 N s
53 -2.170561 2 N dxx 58 -2.168994 2 N dzz
30 2.060134 2 N s 47 -2.057808 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.123746D+01
MO Center= -1.3D-01, -8.4D-01, -5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.689834 10 N s 39 5.353715 2 N s
267 4.193804 10 N s 263 -3.513537 10 N s
35 3.410319 2 N s 31 -2.835712 2 N s
285 -2.221743 10 N dxx 290 -2.224497 10 N dzz
288 -2.201847 10 N dyy 262 2.063613 10 N s
Vector 398 Occ=0.000000D+00 E= 6.763067D+01
MO Center= 1.2D+00, -1.8D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.604075 10 N s 300 5.012968 11 O s
304 -4.836818 11 O s 339 4.415683 13 O s
159 -4.225102 6 C s 343 -3.680124 13 O s
296 3.555640 11 O s 335 3.191704 13 O s
292 -2.991717 11 O s 331 -2.678388 13 O s
Vector 399 Occ=0.000000D+00 E= 6.777273D+01
MO Center= -1.8D+00, 6.1D-01, -2.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.311843 2 N s 68 5.076667 3 O s
10 4.858596 1 O s 14 -4.878053 1 O s
72 -4.849851 3 O s 159 4.720563 6 C s
130 -4.527676 5 C s 133 -3.851876 5 C pz
131 -3.739433 5 C px 101 -3.656035 4 C s
Vector 400 Occ=0.000000D+00 E= 6.788374D+01
MO Center= 1.4D+00, 1.0D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.378750 14 O s 275 4.425170 10 N s
364 4.399038 14 O s 360 -3.737149 14 O s
343 -3.589615 13 O s 339 3.307655 13 O s
43 2.647209 2 N s 359 2.318269 14 O s
382 -2.270579 14 O dxx 385 -2.267712 14 O dyy
Vector 401 Occ=0.000000D+00 E= 6.842517D+01
MO Center= -2.1D+00, 4.9D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.336760 1 O s 72 -8.151423 3 O s
45 -6.678860 2 N py 68 6.175451 3 O s
10 -6.140919 1 O s 6 -3.555163 1 O s
64 3.555231 3 O s 2 3.073937 1 O s
60 -3.079622 3 O s 24 1.958036 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.862553D+01
MO Center= 1.2D+00, -2.0D+00, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.241652 11 O s 343 -8.209390 13 O s
300 -6.875590 11 O s 339 6.115937 13 O s
276 -4.639710 10 N px 278 -4.642945 10 N pz
296 -3.569211 11 O s 335 3.235831 13 O s
130 3.162966 5 C s 292 3.174717 11 O s
center of mass
--------------
x = -0.01845298 y = -0.07099954 z = -0.01284167
moments of inertia (a.u.)
------------------
3067.455274893311 421.851531394207 -1465.596383767634
421.851531394207 2955.081160178092 587.901285795683
-1465.596383767634 587.901285795683 2792.567275618198
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.139244 0.420445 0.420445 -0.980133
1 0 1 0 -1.280234 2.084273 2.084273 -5.448781
1 0 0 1 -0.025790 0.247610 0.247610 -0.521010
2 2 0 0 -69.205123 -374.873693 -374.873693 680.542263
2 1 1 0 -1.315672 105.590988 105.590988 -212.497648
2 1 0 1 -14.251843 -379.172079 -379.172079 744.092315
2 0 2 0 -80.097454 -412.258006 -412.258006 744.418557
2 0 1 1 0.937823 149.141631 149.141631 -297.345439
2 0 0 2 -70.945307 -445.377243 -445.377243 819.809180
Line search:
step= 1.00 grad=-2.8D-05 hess= 1.8D-05 energy= -716.127037 mode=downhill
new step= 0.79 predicted energy= -716.127038
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.15857511 1.69951270 -2.45898960
2 N 7.0000 -1.79719801 0.62590605 -1.97175613
3 O 8.0000 -2.24695698 -0.46318542 -2.34575503
4 C 6.0000 -0.79693864 0.65327587 -0.91035117
5 C 6.0000 -0.25591323 1.88311705 -0.45112041
6 C 6.0000 0.69654855 1.97823818 0.55252885
7 C 6.0000 1.09661864 0.74173535 1.09501685
8 C 6.0000 0.56075516 -0.50968502 0.64631636
9 C 6.0000 -0.39793620 -0.54563984 -0.37049482
10 N 7.0000 0.95916900 -1.78511403 1.19189666
11 O 8.0000 1.81748665 -1.80991329 2.10771987
12 H 1.0000 2.18671466 -0.16866587 2.33888753
13 O 8.0000 0.46172889 -2.82438634 0.76099783
14 O 8.0000 2.02372777 0.76061472 2.07602020
15 H 1.0000 -0.63167988 2.77772146 -0.93410009
16 H 1.0000 -0.80205278 -1.48184533 -0.71060194
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 762.8570292441
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.9734462344 -5.4421408461 -0.5168604197
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24250E-07
Largest S eigenvalue : 8.84149E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.24D-07 1.24D-06 1.89D-06 5.44D-06 8.84D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 8301.2
Time prior to 1st pass: 8301.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1270371916 -1.48D+03 1.42D-05 6.20D-06 8334.0
d= 0,ls=0.0,diis 2 -716.1270378799 -6.88D-07 3.26D-06 6.56D-07 8366.8
Total DFT energy = -716.127037879915
One electron energy = -2505.274946898543
Coulomb energy = 1116.832121684742
Exchange-Corr. energy = -90.541241910215
Nuclear repulsion energy = 762.857029244100
Numeric. integr. density = 93.999976556381
Total iterative time = 65.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905737D+01
MO Center= 1.8D+00, -1.8D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552701 11 O s 292 0.463223 11 O s
304 -0.058548 11 O s 300 0.047109 11 O s
275 0.036520 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905489D+01
MO Center= 4.6D-01, -2.8D+00, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552694 13 O s 331 0.463243 13 O s
343 -0.054900 13 O s 339 0.045487 13 O s
275 0.036984 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904309D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552691 1 O s 2 0.463247 1 O s
14 -0.056536 1 O s 10 0.044444 1 O s
43 0.041215 2 N s 45 0.028916 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904149D+01
MO Center= -2.2D+00, -4.6D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552692 3 O s 60 0.463246 3 O s
72 -0.055681 3 O s 68 0.044961 3 O s
43 0.041215 2 N s 45 -0.028159 2 N py
159 0.025808 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903417D+01
MO Center= 2.0D+00, 7.6D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552704 14 O s 360 0.463220 14 O s
368 0.040724 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444744D+01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559277 10 N s 263 0.457671 10 N s
271 0.049873 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443480D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559271 2 N s 31 0.457687 2 N s
39 0.050971 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013270D+01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565247 7 C s 176 0.452786 7 C s
184 0.055556 7 C s 180 0.034236 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011868D+01
MO Center= 5.6D-01, -5.1D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565171 8 C s 205 0.452521 8 C s
213 0.070739 8 C s 209 0.031739 8 C s
275 -0.026223 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010646D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565169 4 C s 89 0.452527 4 C s
97 0.074960 4 C s 43 -0.035625 2 N s
93 0.030980 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008328D+01
MO Center= -4.0D-01, -5.5D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565095 9 C s 234 0.452535 9 C s
238 0.044938 9 C s 155 0.026714 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005584D+01
MO Center= -2.6D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565174 5 C s 118 0.452836 5 C s
126 0.048911 5 C s 122 0.037643 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993680D+00
MO Center= 7.0D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565151 6 C s 147 0.453179 6 C s
151 0.040692 6 C s 155 0.036917 6 C s
242 0.027237 9 C s
Vector 14 Occ=2.000000D+00 E=-1.119338D+00
MO Center= 1.0D+00, -2.1D+00, 1.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386646 10 N s 335 0.275319 13 O s
296 0.257601 11 O s 271 0.164640 10 N s
339 0.165268 13 O s 300 0.150044 11 O s
263 -0.138425 10 N s 275 0.096707 10 N s
331 -0.094698 13 O s 262 -0.091623 10 N s
Vector 15 Occ=2.000000D+00 E=-1.108296D+00
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391032 2 N s 6 0.269570 1 O s
64 0.263944 3 O s 10 0.156882 1 O s
68 0.155294 3 O s 39 0.153252 2 N s
31 -0.139290 2 N s 43 0.100672 2 N s
2 -0.092411 1 O s 30 -0.092261 2 N s
Vector 16 Occ=2.000000D+00 E=-9.540591D-01
MO Center= 1.5D+00, -6.7D-01, 1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.362270 14 O s 335 -0.247159 13 O s
368 0.245906 14 O s 296 0.234537 11 O s
339 -0.193567 13 O s 300 0.185750 11 O s
360 -0.122908 14 O s 180 0.115888 7 C s
331 0.084989 13 O s 268 0.083130 10 N px
Vector 17 Occ=2.000000D+00 E=-9.341321D-01
MO Center= 1.4D+00, -8.0D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.350371 14 O s 296 -0.283983 11 O s
335 0.240712 13 O s 368 0.234558 14 O s
300 -0.217165 11 O s 339 0.184323 13 O s
360 -0.118368 14 O s 292 0.097248 11 O s
268 -0.096600 10 N px 270 -0.096986 10 N pz
Vector 18 Occ=2.000000D+00 E=-9.331459D-01
MO Center= -2.0D+00, 6.0D-01, -2.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.357420 3 O s 6 0.354163 1 O s
68 -0.265918 3 O s 10 0.261329 1 O s
37 0.206612 2 N py 33 0.144968 2 N py
60 0.122423 3 O s 2 -0.121100 1 O s
59 0.079297 3 O s 1 -0.078450 1 O s
Vector 19 Occ=2.000000D+00 E=-7.656702D-01
MO Center= -4.4D-02, -2.6D-02, -4.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.255476 8 C s 238 0.240962 9 C s
93 0.238832 4 C s 122 0.138269 5 C s
180 0.118965 7 C s 213 0.099842 8 C s
205 -0.096106 8 C s 242 0.093395 9 C s
234 -0.091193 9 C s 89 -0.088979 4 C s
Vector 20 Occ=2.000000D+00 E=-7.071193D-01
MO Center= -1.6D-01, -2.3D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.253379 4 C s 209 -0.232047 8 C s
267 -0.158644 10 N s 275 0.148698 10 N s
269 -0.134843 10 N py 43 -0.132350 2 N s
296 0.127953 11 O s 335 0.127096 13 O s
35 0.120951 2 N s 122 0.120839 5 C s
Vector 21 Occ=2.000000D+00 E=-6.426177D-01
MO Center= 1.1D-01, 7.9D-01, 4.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.256937 6 C s 180 0.220883 7 C s
122 0.200675 5 C s 35 -0.141319 2 N s
64 0.109283 3 O s 267 -0.106320 10 N s
68 0.097350 3 O s 147 -0.093669 6 C s
155 0.093418 6 C s 6 0.088171 1 O s
Vector 22 Occ=2.000000D+00 E=-5.961913D-01
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.325213 9 C s 267 -0.197427 10 N s
35 -0.154216 2 N s 296 0.142504 11 O s
122 -0.137564 5 C s 300 0.134915 11 O s
242 0.130267 9 C s 6 0.123137 1 O s
234 -0.118808 9 C s 10 0.109730 1 O s
Vector 23 Occ=2.000000D+00 E=-5.554472D-01
MO Center= 1.6D-01, 7.8D-01, 9.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.282847 7 C s 122 0.267933 5 C s
35 -0.180048 2 N s 126 0.129187 5 C s
64 0.126432 3 O s 68 0.123113 3 O s
364 0.111254 14 O s 267 0.108070 10 N s
184 -0.105749 7 C s 211 -0.102550 8 C py
Vector 24 Occ=2.000000D+00 E=-4.974365D-01
MO Center= 9.3D-01, -8.3D-01, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.224005 10 N s 300 -0.203028 11 O s
335 -0.194873 13 O s 339 -0.184316 13 O s
209 -0.169429 8 C s 296 -0.166996 11 O s
271 0.127207 10 N s 238 0.111479 9 C s
366 0.109781 14 O py 213 -0.104824 8 C s
Vector 25 Occ=2.000000D+00 E=-4.671505D-01
MO Center= -4.8D-01, 3.6D-01, -5.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.212880 6 C s 35 0.195249 2 N s
68 -0.192806 3 O s 64 -0.181644 3 O s
93 -0.165196 4 C s 10 -0.160125 1 O s
6 -0.150119 1 O s 182 0.128208 7 C py
66 0.110902 3 O py 39 0.109539 2 N s
Vector 26 Occ=2.000000D+00 E=-4.502890D-01
MO Center= -5.2D-02, -3.8D-01, -1.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.154516 11 O s 10 0.143776 1 O s
296 0.140849 11 O s 6 0.127816 1 O s
68 0.126240 3 O s 269 0.124554 10 N py
64 0.111736 3 O s 35 -0.111068 2 N s
8 0.109760 1 O py 66 -0.109374 3 O py
Vector 27 Occ=2.000000D+00 E=-4.285225D-01
MO Center= 9.5D-01, -1.8D+00, 1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240168 10 N px 270 -0.225826 10 N pz
264 0.157278 10 N px 272 0.152759 10 N px
266 -0.147893 10 N pz 274 -0.143629 10 N pz
336 0.130844 13 O px 297 0.126658 11 O px
338 -0.122807 13 O pz 299 -0.118947 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.218454D-01
MO Center= 1.0D-01, 8.6D-01, 2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.172478 1 O s 151 0.161301 6 C s
6 0.155008 1 O s 367 0.128614 14 O pz
366 -0.123589 14 O py 8 0.115342 1 O py
95 -0.112922 4 C py 365 0.109900 14 O px
321 0.103984 12 H s 183 -0.099371 7 C pz
Vector 29 Occ=2.000000D+00 E=-4.165956D-01
MO Center= 2.9D-01, -1.7D+00, 4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.258790 13 O s 335 0.209467 13 O s
337 -0.189192 13 O py 269 0.170332 10 N py
130 0.154085 5 C s 300 -0.141313 11 O s
159 -0.137590 6 C s 333 -0.133019 13 O py
68 -0.122559 3 O s 341 -0.122438 13 O py
Vector 30 Occ=2.000000D+00 E=-4.162598D-01
MO Center= -1.8D+00, 5.8D-01, -2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.241457 2 N px 38 -0.228236 2 N pz
32 0.158172 2 N px 40 0.154199 2 N px
34 -0.149509 2 N pz 42 -0.145376 2 N pz
7 0.130711 1 O px 65 0.129324 3 O px
9 -0.123130 1 O pz 67 -0.121629 3 O pz
Vector 31 Occ=2.000000D+00 E=-4.003182D-01
MO Center= -6.0D-01, -3.4D-01, -6.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.186307 3 O s 37 0.167221 2 N py
66 -0.153403 3 O py 64 0.149089 3 O s
300 -0.139648 11 O s 10 -0.136732 1 O s
93 -0.129564 4 C s 296 -0.114849 11 O s
33 0.109178 2 N py 270 0.109252 10 N pz
Vector 32 Occ=2.000000D+00 E=-3.892889D-01
MO Center= -7.1D-01, 6.6D-01, -8.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.153206 2 N py 93 0.147093 4 C s
10 -0.136448 1 O s 68 0.135904 3 O s
389 -0.129922 15 H s 8 -0.129047 1 O py
124 -0.120099 5 C py 122 -0.112606 5 C s
64 0.108776 3 O s 240 0.105886 9 C py
Vector 33 Occ=2.000000D+00 E=-3.621578D-01
MO Center= 2.0D-01, 3.4D-02, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.129642 9 C pz 368 0.129613 14 O s
239 0.126365 9 C px 366 0.118911 14 O py
182 0.118316 7 C py 364 0.117072 14 O s
399 -0.110640 16 H s 212 -0.101385 8 C pz
210 -0.100238 8 C px 130 -0.098247 5 C s
Vector 34 Occ=2.000000D+00 E=-3.028726D-01
MO Center= -1.6D-01, 5.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.194239 4 C py 240 -0.189682 9 C py
124 -0.148752 5 C py 91 0.134543 4 C py
236 -0.134078 9 C py 399 0.129433 16 H s
180 0.117652 7 C s 99 0.114518 4 C py
398 0.114002 16 H s 244 -0.111649 9 C py
Vector 35 Occ=2.000000D+00 E=-2.916086D-01
MO Center= 1.2D+00, 5.0D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.199980 14 O px 367 -0.188548 14 O pz
369 0.174091 14 O px 371 -0.164156 14 O pz
181 0.152378 7 C px 183 -0.143911 7 C pz
361 0.136254 14 O px 363 -0.128464 14 O pz
177 0.098744 7 C px 179 -0.093250 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.692311D-01
MO Center= 1.0D+00, 8.2D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.198081 14 O py 368 0.168547 14 O s
365 0.154454 14 O px 370 0.149880 14 O py
367 0.143931 14 O pz 130 -0.140136 5 C s
362 0.138348 14 O py 369 0.128649 14 O px
371 0.121322 14 O pz 188 0.117883 7 C s
Vector 37 Occ=2.000000D+00 E=-2.541319D-01
MO Center= 5.2D-01, 7.0D-01, 4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.179516 11 O py 302 0.171321 11 O py
389 0.147456 15 H s 124 0.139658 5 C py
182 0.136852 7 C py 294 0.124963 11 O py
125 -0.112726 5 C pz 154 0.110762 6 C pz
388 0.110651 15 H s 366 -0.107389 14 O py
Vector 38 Occ=2.000000D+00 E=-2.353419D-01
MO Center= 3.7D-01, 1.3D-01, 3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.155470 14 O px 367 -0.146893 14 O pz
369 0.138850 14 O px 94 -0.133431 4 C px
239 -0.134063 9 C px 371 -0.131226 14 O pz
96 0.125394 4 C pz 241 0.125927 9 C pz
361 0.106204 14 O px 297 0.100767 11 O px
Vector 39 Occ=2.000000D+00 E=-2.139713D-01
MO Center= 4.9D-01, -1.4D+00, 6.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.200087 13 O py 298 0.182622 11 O py
341 0.173868 13 O py 302 0.172035 11 O py
338 -0.170142 13 O pz 342 -0.161754 13 O pz
333 0.140415 13 O py 275 -0.130935 10 N s
294 0.128261 11 O py 366 0.120546 14 O py
Vector 40 Occ=2.000000D+00 E=-2.137585D-01
MO Center= 1.1D+00, -2.0D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.227381 13 O px 297 0.215745 11 O px
299 -0.210770 11 O pz 340 -0.206178 13 O px
301 0.200143 11 O px 303 -0.194358 11 O pz
338 0.192835 13 O pz 342 0.173785 13 O pz
332 -0.156159 13 O px 293 0.148204 11 O px
Vector 41 Occ=2.000000D+00 E=-2.021853D-01
MO Center= -1.5D+00, -9.9D-02, -1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.193794 2 N s 67 -0.190163 3 O pz
65 -0.175028 3 O px 71 -0.174461 3 O pz
9 -0.172934 1 O pz 7 -0.165344 1 O px
69 -0.159460 3 O px 13 -0.154080 1 O pz
11 -0.148866 1 O px 63 -0.134083 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.016192D-01
MO Center= -2.2D+00, 5.9D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232603 3 O px 7 0.225922 1 O px
67 0.218886 3 O pz 9 -0.212138 1 O pz
69 -0.211771 3 O px 11 0.204839 1 O px
71 0.199263 3 O pz 13 -0.192319 1 O pz
61 -0.159809 3 O px 3 0.155108 1 O px
Vector 43 Occ=2.000000D+00 E=-1.911182D-01
MO Center= 9.9D-01, -1.4D+00, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.311564 11 O py 302 0.301610 11 O py
294 0.216160 11 O py 338 0.182786 13 O pz
336 0.166356 13 O px 342 0.164180 13 O pz
366 0.151310 14 O py 340 0.147770 13 O px
334 0.127349 13 O pz 248 0.125817 9 C py
Vector 44 Occ=2.000000D+00 E=-1.781503D-01
MO Center= -2.0D+00, 6.2D-01, -2.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.333875 6 C s 130 0.309743 5 C s
188 -0.263700 7 C s 101 0.260305 4 C s
133 0.251867 5 C pz 131 0.248576 5 C px
8 -0.213130 1 O py 66 -0.205535 3 O py
162 0.186868 6 C pz 12 -0.184857 1 O py
Vector 45 Occ=2.000000D+00 E=-1.475529D-01
MO Center= 1.2D-01, 3.0D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177807 8 C px 212 -0.167175 8 C pz
214 0.157538 8 C px 216 -0.148242 8 C pz
123 -0.147406 5 C px 125 0.138814 5 C pz
127 -0.117309 5 C px 206 0.116176 8 C px
94 -0.111221 4 C px 129 0.110526 5 C pz
Vector 46 Occ=2.000000D+00 E=-1.113068D-01
MO Center= 3.9D-01, 8.8D-01, 3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.142654 6 C px 365 -0.140199 14 O px
369 -0.135880 14 O px 154 -0.134176 6 C pz
367 0.132379 14 O pz 371 0.128222 14 O pz
239 -0.116974 9 C px 181 0.115516 7 C px
156 0.112956 6 C px 185 0.111419 7 C px
Vector 47 Occ=2.000000D+00 E=-4.767385D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.352953 6 C s 153 0.267551 6 C py
151 0.233197 6 C s 157 0.231692 6 C py
149 0.188978 6 C py 159 0.118666 6 C s
152 0.112965 6 C px 122 -0.104605 5 C s
372 -0.098830 14 O s 154 0.094756 6 C pz
Vector 48 Occ=0.000000D+00 E= 9.925733D-03
MO Center= 3.0D-01, -1.2D+00, 4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.244017 10 N px 274 -0.229257 10 N pz
268 0.213108 10 N px 270 -0.200280 10 N pz
340 -0.162079 13 O px 301 -0.161012 11 O px
342 0.152321 13 O pz 303 0.151329 11 O pz
336 -0.145156 13 O px 297 -0.144256 11 O px
Vector 49 Occ=0.000000D+00 E= 2.882134D-02
MO Center= -9.0D-01, 5.0D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238898 2 N px 42 -0.224621 2 N pz
36 0.205647 2 N px 38 -0.193423 2 N pz
69 -0.157323 3 O px 11 -0.153457 1 O px
185 0.149529 7 C px 71 0.147967 3 O pz
13 0.144293 1 O pz 65 -0.140590 3 O px
Vector 50 Occ=0.000000D+00 E= 1.052187D-01
MO Center= -1.5D-02, -1.1D+00, 8.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.424091 16 H s 248 3.364656 9 C py
275 -3.031066 10 N s 219 -2.663866 8 C py
43 -2.449815 2 N s 247 1.740631 9 C px
130 -1.731196 5 C s 391 1.716248 15 H s
104 -1.578835 4 C pz 102 -1.545641 4 C px
Vector 51 Occ=0.000000D+00 E= 1.172860D-01
MO Center= 6.3D-01, 1.7D+00, 5.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.566955 15 H s 132 -3.658690 5 C py
133 3.547546 5 C pz 131 3.014616 5 C px
323 -2.655897 12 H s 159 -2.502336 6 C s
191 2.262280 7 C pz 43 -2.050402 2 N s
189 2.003066 7 C px 104 -1.850301 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.239861D-01
MO Center= 3.0D-02, 7.9D-02, 2.5D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.692662 16 H s 159 5.029534 6 C s
391 -4.888887 15 H s 248 4.582802 9 C py
133 -4.492566 5 C pz 130 -4.077944 5 C s
131 -4.052525 5 C px 188 3.853787 7 C s
101 -3.495561 4 C s 190 3.164577 7 C py
Vector 53 Occ=0.000000D+00 E= 1.268832D-01
MO Center= 3.5D-01, 3.0D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.582884 8 C px 220 -0.549979 8 C pz
247 -0.452257 9 C px 249 0.430739 9 C pz
131 0.350533 5 C px 160 -0.327725 6 C px
133 -0.325918 5 C pz 162 0.308594 6 C pz
214 0.286900 8 C px 216 -0.269619 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.385242D-01
MO Center= -2.0D-01, 6.7D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.858374 4 C px 104 -0.787287 4 C pz
247 -0.533922 9 C px 249 0.489421 9 C pz
131 -0.432285 5 C px 133 0.391159 5 C pz
44 -0.314972 2 N px 98 0.303577 4 C px
46 0.293415 2 N pz 100 -0.283056 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.537262D-01
MO Center= 2.2D-03, -3.9D-01, 3.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.447834 10 N s 43 6.738277 2 N s
130 -4.170852 5 C s 219 3.826630 8 C py
101 -3.568106 4 C s 401 3.512769 16 H s
246 -2.981729 9 C s 104 2.547927 4 C pz
217 -2.455480 8 C s 102 2.434418 4 C px
Vector 56 Occ=0.000000D+00 E= 1.565457D-01
MO Center= -4.1D-01, -1.9D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.272453 4 C pz 43 5.237188 2 N s
159 4.693913 6 C s 102 4.664724 4 C px
130 -4.502388 5 C s 219 -4.375579 8 C py
220 3.937501 8 C pz 275 -3.704754 10 N s
101 -3.653781 4 C s 218 3.303469 8 C px
Vector 57 Occ=0.000000D+00 E= 1.694087D-01
MO Center= -8.7D-02, 3.3D-02, -9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.429970 9 C px 249 -0.391999 9 C pz
189 0.344258 7 C px 191 -0.309030 7 C pz
131 0.214728 5 C px 243 -0.196934 9 C px
245 0.187109 9 C pz 133 -0.151701 5 C pz
127 -0.127357 5 C px 104 -0.120847 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.742092D-01
MO Center= 1.2D+00, 8.4D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.266010 6 C s 130 -4.756059 5 C s
191 -3.535128 7 C pz 101 -3.361597 4 C s
103 -3.205323 4 C py 189 -3.089522 7 C px
14 -2.882422 1 O s 133 -2.849507 5 C pz
188 2.836608 7 C s 219 -2.814056 8 C py
Vector 59 Occ=0.000000D+00 E= 1.979968D-01
MO Center= 1.6D-01, 5.7D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.029126 8 C px 220 -0.917643 8 C pz
102 -0.717538 4 C px 104 0.652230 4 C pz
191 -0.528613 7 C pz 189 0.515538 7 C px
131 -0.451695 5 C px 276 -0.427409 10 N px
278 0.388556 10 N pz 44 0.380205 2 N px
Vector 60 Occ=0.000000D+00 E= 2.005853D-01
MO Center= 1.6D-01, 8.1D-01, 8.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.566339 5 C s 159 -9.169355 6 C s
101 8.289168 4 C s 275 6.418807 10 N s
190 -5.750611 7 C py 162 5.709228 6 C pz
160 5.345202 6 C px 188 -5.189971 7 C s
103 5.014157 4 C py 133 4.564934 5 C pz
Vector 61 Occ=0.000000D+00 E= 2.014014D-01
MO Center= 2.3D-01, 7.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.991127 9 C px 249 -0.944620 9 C pz
160 -0.479144 6 C px 189 -0.466652 7 C px
191 0.460879 7 C pz 162 0.453126 6 C pz
104 0.343984 4 C pz 102 -0.339283 4 C px
218 0.208050 8 C px 220 -0.182011 8 C pz
Vector 62 Occ=0.000000D+00 E= 2.049139D-01
MO Center= -9.4D-02, 1.1D+00, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.259148 2 N s 130 -11.263075 5 C s
159 10.605438 6 C s 101 -8.431932 4 C s
188 7.720026 7 C s 162 -6.345708 6 C pz
131 -6.186811 5 C px 133 -6.160307 5 C pz
160 -5.823779 6 C px 103 -5.545702 4 C py
Vector 63 Occ=0.000000D+00 E= 2.125617D-01
MO Center= -2.5D-01, -8.5D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.794446 2 N s 104 6.173318 4 C pz
275 -6.200429 10 N s 159 5.976903 6 C s
102 5.385050 4 C px 220 5.235599 8 C pz
218 4.705176 8 C px 103 -4.660129 4 C py
133 -4.356328 5 C pz 249 -4.312899 9 C pz
Vector 64 Occ=0.000000D+00 E= 2.228693D-01
MO Center= -9.9D-01, -1.0D+00, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.472692 9 C py 401 7.360612 16 H s
275 -5.609656 10 N s 219 -5.083248 8 C py
43 -3.440130 2 N s 14 3.313180 1 O s
130 -3.070065 5 C s 246 -2.932772 9 C s
247 2.677129 9 C px 220 2.470138 8 C pz
Vector 65 Occ=0.000000D+00 E= 2.331542D-01
MO Center= -3.3D-01, 1.8D+00, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.384929 6 C s 133 -12.133647 5 C pz
131 -11.168871 5 C px 130 -10.778470 5 C s
188 10.814977 7 C s 101 -9.961938 4 C s
190 8.161938 7 C py 391 -8.117464 15 H s
162 -6.844549 6 C pz 160 -6.304712 6 C px
Vector 66 Occ=0.000000D+00 E= 2.414545D-01
MO Center= 5.7D-02, 8.1D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.448358 4 C px 218 -2.427061 8 C px
189 2.411774 7 C px 104 -2.299548 4 C pz
191 -2.278910 7 C pz 220 2.281371 8 C pz
131 -1.794870 5 C px 133 1.693856 5 C pz
44 -0.575247 2 N px 46 0.539598 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.422441D-01
MO Center= 3.4D-01, 8.4D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.986584 10 N s 391 7.442968 15 H s
132 -7.315737 5 C py 133 6.380823 5 C pz
248 -5.936473 9 C py 219 5.764058 8 C py
131 5.343047 5 C px 159 -5.087031 6 C s
103 4.912024 4 C py 304 -4.766791 11 O s
Vector 68 Occ=0.000000D+00 E= 2.473104D-01
MO Center= 1.5D-01, 6.7D-01, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.776206 9 C px 249 -2.628522 9 C pz
218 -2.303608 8 C px 220 2.124401 8 C pz
102 -1.921009 4 C px 104 1.826005 4 C pz
160 1.231660 6 C px 162 -1.080095 6 C pz
276 0.386649 10 N px 243 -0.336606 9 C px
Vector 69 Occ=0.000000D+00 E= 2.497066D-01
MO Center= 2.8D-01, 4.5D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.062100 10 N s 159 -10.181744 6 C s
130 8.760513 5 C s 101 6.472912 4 C s
219 6.289953 8 C py 132 5.243828 5 C py
304 -4.791528 11 O s 220 -4.710725 8 C pz
188 -4.422041 7 C s 162 4.320544 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.550494D-01
MO Center= 6.3D-01, -4.7D-01, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.343868 11 O s 343 -6.727099 13 O s
276 -5.106176 10 N px 278 -5.119949 10 N pz
401 -4.566626 16 H s 72 -3.453132 3 O s
188 3.430153 7 C s 277 -3.382957 10 N py
162 -2.863409 6 C pz 132 -2.719885 5 C py
Vector 71 Occ=0.000000D+00 E= 2.627650D-01
MO Center= 2.3D-01, 9.8D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.710453 10 N s 43 10.208938 2 N s
219 9.057076 8 C py 130 -8.576738 5 C s
188 6.492695 7 C s 101 -6.212855 4 C s
133 -6.091870 5 C pz 161 6.121409 6 C py
131 -5.936796 5 C px 14 -5.688032 1 O s
Vector 72 Occ=0.000000D+00 E= 2.648561D-01
MO Center= 4.2D-01, 1.0D+00, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.974820 8 C px 189 -5.619400 7 C px
220 -5.563821 8 C pz 102 5.446702 4 C px
104 -5.349961 4 C pz 191 5.367386 7 C pz
247 -4.989649 9 C px 249 4.775422 9 C pz
131 -4.697982 5 C px 160 4.616955 6 C px
Vector 73 Occ=0.000000D+00 E= 2.667912D-01
MO Center= 6.5D-02, 1.8D-01, 5.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.674433 2 N s 104 7.741578 4 C pz
102 7.450732 4 C px 72 -6.156180 3 O s
275 5.983451 10 N s 248 -5.254453 9 C py
401 -4.306358 16 H s 101 -3.762452 4 C s
191 -3.329822 7 C pz 131 -3.306392 5 C px
Vector 74 Occ=0.000000D+00 E= 2.787037D-01
MO Center= -1.4D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.162069 4 C px 218 2.136506 8 C px
104 -1.717481 4 C pz 220 -1.724733 8 C pz
247 -1.503241 9 C px 249 1.181199 9 C pz
44 -1.034217 2 N px 276 -1.037295 10 N px
131 -1.010071 5 C px 46 0.922899 2 N pz
Vector 75 Occ=0.000000D+00 E= 2.801217D-01
MO Center= 8.1D-02, -2.4D-01, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.288939 8 C pz 249 -7.934631 9 C pz
218 7.545258 8 C px 247 -7.323849 9 C px
304 6.959149 11 O s 104 6.113731 4 C pz
275 -6.098169 10 N s 276 -5.656359 10 N px
278 -5.657071 10 N pz 159 5.409030 6 C s
Vector 76 Occ=0.000000D+00 E= 2.835271D-01
MO Center= -2.4D-01, 4.5D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.274164 5 C s 103 12.513032 4 C py
45 -9.986673 2 N py 14 8.911295 1 O s
275 -8.898185 10 N s 101 8.135152 4 C s
188 -8.084203 7 C s 248 -7.965142 9 C py
159 -7.640211 6 C s 43 -7.563698 2 N s
Vector 77 Occ=0.000000D+00 E= 2.906534D-01
MO Center= 1.2D-01, -3.6D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.480492 2 N s 133 -7.390761 5 C pz
131 -7.158883 5 C px 104 6.871785 4 C pz
102 6.357568 4 C px 72 -6.306411 3 O s
101 -6.003567 4 C s 159 5.625698 6 C s
130 -5.409803 5 C s 45 -4.542636 2 N py
Vector 78 Occ=0.000000D+00 E= 2.991485D-01
MO Center= -6.0D-01, 3.8D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.017489 11 O s 343 -5.636506 13 O s
276 -4.896232 10 N px 278 -4.910591 10 N pz
277 -3.128627 10 N py 190 -3.106171 7 C py
14 3.063256 1 O s 219 3.011840 8 C py
189 -2.939517 7 C px 130 -2.915392 5 C s
Vector 79 Occ=0.000000D+00 E= 3.076785D-01
MO Center= 2.8D-01, 2.4D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.776222 6 C s 130 -21.522306 5 C s
101 -17.149920 4 C s 43 16.822111 2 N s
188 16.442641 7 C s 275 -15.352428 10 N s
162 -14.979631 6 C pz 131 -14.534104 5 C px
133 -14.416810 5 C pz 160 -13.576522 6 C px
Vector 80 Occ=0.000000D+00 E= 3.097699D-01
MO Center= 1.4D-01, 1.1D+00, 4.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.628848 5 C px 162 2.414822 6 C pz
102 -1.873498 4 C px 160 -1.845991 6 C px
133 -1.809958 5 C pz 247 1.721190 9 C px
249 -1.697041 9 C pz 104 1.466557 4 C pz
218 -1.443060 8 C px 191 -1.301970 7 C pz
Vector 81 Occ=0.000000D+00 E= 3.174560D-01
MO Center= 7.7D-01, -3.2D-01, 8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.617705 10 N s 130 -14.246414 5 C s
219 12.137216 8 C py 162 -10.605584 6 C pz
188 9.979179 7 C s 160 -9.255988 6 C px
101 -8.992312 4 C s 304 -8.517159 11 O s
161 8.154317 6 C py 132 -7.274215 5 C py
Vector 82 Occ=0.000000D+00 E= 3.212478D-01
MO Center= -3.9D-01, 1.1D+00, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.153283 6 C s 130 -26.545591 5 C s
188 25.630419 7 C s 101 -20.088638 4 C s
133 -17.383595 5 C pz 131 -17.253912 5 C px
162 -16.539148 6 C pz 43 -15.080580 2 N s
160 -14.860120 6 C px 190 13.485690 7 C py
Vector 83 Occ=0.000000D+00 E= 3.269801D-01
MO Center= -3.1D-02, -3.4D-01, -3.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.900035 11 O px 189 -0.859543 7 C px
307 -0.852225 11 O pz 102 0.837300 4 C px
191 0.821965 7 C pz 104 -0.723910 4 C pz
15 -0.655750 1 O px 17 0.610440 1 O pz
160 0.536999 6 C px 344 -0.460405 13 O px
Vector 84 Occ=0.000000D+00 E= 3.379257D-01
MO Center= -3.9D-01, -8.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.601442 4 C px 104 -3.408206 4 C pz
218 -3.390547 8 C px 220 3.191549 8 C pz
189 1.786492 7 C px 191 -1.707461 7 C pz
133 1.672669 5 C pz 131 -1.515672 5 C px
44 -1.358824 2 N px 46 1.242977 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.402080D-01
MO Center= -2.8D-01, 1.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.346925 5 C s 43 -13.099795 2 N s
101 12.778764 4 C s 159 -12.750334 6 C s
190 -10.790329 7 C py 188 -9.854547 7 C s
162 9.577270 6 C pz 160 8.830183 6 C px
131 6.842720 5 C px 133 6.829989 5 C pz
Vector 86 Occ=0.000000D+00 E= 3.449005D-01
MO Center= 1.4D-01, 7.2D-01, 9.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.855162 5 C s 159 -45.449695 6 C s
188 -39.673765 7 C s 101 35.493028 4 C s
162 30.743792 6 C pz 131 30.522525 5 C px
133 30.144172 5 C pz 160 27.211460 6 C px
132 24.526057 5 C py 161 -19.388578 6 C py
Vector 87 Occ=0.000000D+00 E= 3.585594D-01
MO Center= 7.7D-01, -2.7D-01, 8.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.491694 5 C s 159 -14.440895 6 C s
188 -13.248962 7 C s 101 12.701714 4 C s
162 10.832577 6 C pz 133 9.891090 5 C pz
131 9.741143 5 C px 160 9.766931 6 C px
190 -9.695641 7 C py 275 -7.758072 10 N s
Vector 88 Occ=0.000000D+00 E= 3.709725D-01
MO Center= -5.0D-01, -3.6D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.835460 7 C px 191 -2.464908 7 C pz
160 -2.025248 6 C px 162 1.974369 6 C pz
247 -1.432434 9 C px 131 1.326342 5 C px
220 1.254189 8 C pz 73 1.079588 3 O px
133 -1.073820 5 C pz 75 -1.051804 3 O pz
Vector 89 Occ=0.000000D+00 E= 3.719603D-01
MO Center= -7.9D-02, -4.0D-01, -2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.035894 5 C s 249 -6.992473 9 C pz
247 -6.501128 9 C px 43 -6.126904 2 N s
101 5.089527 4 C s 304 4.921843 11 O s
401 -4.879720 16 H s 278 -4.311240 10 N pz
276 -4.166868 10 N px 190 -3.479073 7 C py
Vector 90 Occ=0.000000D+00 E= 3.772726D-01
MO Center= 8.8D-02, -3.1D-02, 9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.771668 6 C pz 160 7.033461 6 C px
130 6.939576 5 C s 304 6.247579 11 O s
189 -5.777419 7 C px 191 -5.717615 7 C pz
343 -5.708699 13 O s 132 5.480143 5 C py
277 -5.421969 10 N py 159 -5.253633 6 C s
Vector 91 Occ=0.000000D+00 E= 3.809727D-01
MO Center= -3.6D-01, 3.7D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.188963 5 C s 159 -24.743262 6 C s
101 21.112902 4 C s 188 -18.415562 7 C s
131 16.653547 5 C px 133 16.245695 5 C pz
132 15.568201 5 C py 162 15.216088 6 C pz
160 13.453878 6 C px 190 -12.485938 7 C py
Vector 92 Occ=0.000000D+00 E= 3.887926D-01
MO Center= -6.8D-01, 1.5D-02, -7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.259248 9 C py 130 -5.770650 5 C s
401 5.767057 16 H s 247 4.882524 9 C px
249 4.391205 9 C pz 190 4.094186 7 C py
400 4.061339 16 H s 219 -4.024307 8 C py
133 3.693558 5 C pz 155 -3.690762 6 C s
Vector 93 Occ=0.000000D+00 E= 3.933252D-01
MO Center= 8.9D-01, -1.3D-01, 9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.471279 6 C s 130 20.865713 5 C s
101 16.912207 4 C s 188 -16.273044 7 C s
133 15.446368 5 C pz 131 15.098699 5 C px
162 12.012810 6 C pz 190 -11.873259 7 C py
160 10.749882 6 C px 103 8.667191 4 C py
Vector 94 Occ=0.000000D+00 E= 3.962927D-01
MO Center= 4.3D-01, -1.5D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.596941 10 N px 278 -2.539822 10 N pz
44 1.876612 2 N px 46 -1.772002 2 N pz
305 -1.525755 11 O px 307 1.431873 11 O pz
15 -1.243922 1 O px 17 1.166433 1 O pz
344 -0.977475 13 O px 189 -0.944505 7 C px
Vector 95 Occ=0.000000D+00 E= 4.015872D-01
MO Center= 9.7D-02, 6.6D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.916603 6 C s 130 13.392080 5 C s
133 12.426395 5 C pz 101 11.696726 4 C s
131 11.679829 5 C px 190 -10.350966 7 C py
188 -9.778705 7 C s 162 8.000954 6 C pz
160 7.261629 6 C px 249 -7.141025 9 C pz
Vector 96 Occ=0.000000D+00 E= 4.073614D-01
MO Center= 1.2D-02, -9.7D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.869781 8 C px 220 -6.459734 8 C pz
276 -5.314749 10 N px 278 4.993443 10 N pz
189 -3.629201 7 C px 191 3.439120 7 C pz
44 3.387924 2 N px 46 -3.163187 2 N pz
102 -2.378846 4 C px 104 2.192047 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.082247D-01
MO Center= -2.0D-01, 6.2D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.325520 5 C s 159 -22.104773 6 C s
188 -17.927322 7 C s 103 16.891320 4 C py
133 16.351363 5 C pz 101 15.889087 4 C s
131 15.289325 5 C px 45 -12.015042 2 N py
162 10.803564 6 C pz 190 -10.125850 7 C py
Vector 98 Occ=0.000000D+00 E= 4.219184D-01
MO Center= 2.8D-01, 4.7D-01, 2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.757531 5 C s 277 -6.948661 10 N py
343 -6.704098 13 O s 159 -6.508419 6 C s
219 6.144468 8 C py 190 -6.074835 7 C py
45 -5.249191 2 N py 103 5.122488 4 C py
162 4.925463 6 C pz 275 4.874853 10 N s
Vector 99 Occ=0.000000D+00 E= 4.306995D-01
MO Center= 4.8D-02, 3.0D-01, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.016628 4 C px 104 -5.580335 4 C pz
189 -5.188051 7 C px 218 5.048257 8 C px
191 4.870813 7 C pz 220 -4.607865 8 C pz
44 -4.404987 2 N px 247 -4.319748 9 C px
46 4.158654 2 N pz 249 4.006600 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.317704D-01
MO Center= 5.2D-01, -1.1D+00, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.055604 5 C s 159 -12.240408 6 C s
101 9.943425 4 C s 190 -8.471079 7 C py
188 -8.004091 7 C s 131 7.598198 5 C px
133 7.484735 5 C pz 162 7.161153 6 C pz
132 6.987720 5 C py 160 6.494461 6 C px
Vector 101 Occ=0.000000D+00 E= 4.403314D-01
MO Center= -1.9D-01, -3.0D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.805242 6 C s 103 -12.609025 4 C py
248 11.503184 9 C py 133 -11.370777 5 C pz
130 -11.109085 5 C s 131 -10.548690 5 C px
188 10.414848 7 C s 220 9.892815 8 C pz
101 -9.233733 4 C s 218 8.747761 8 C px
Vector 102 Occ=0.000000D+00 E= 4.480411D-01
MO Center= -2.0D-02, 6.5D-02, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.180852 5 C s 159 -20.122301 6 C s
190 -16.582437 7 C py 101 15.717812 4 C s
131 14.221344 5 C px 133 14.200546 5 C pz
162 14.133703 6 C pz 188 -14.131357 7 C s
160 12.746194 6 C px 103 11.179764 4 C py
Vector 103 Occ=0.000000D+00 E= 4.573364D-01
MO Center= 4.2D-01, -1.5D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.072755 6 C s 130 -23.926001 5 C s
101 -19.995575 4 C s 188 19.894046 7 C s
132 -18.312240 5 C py 162 -17.071993 6 C pz
131 -15.936278 5 C px 133 -15.228514 5 C pz
160 -15.157421 6 C px 161 10.248150 6 C py
Vector 104 Occ=0.000000D+00 E= 4.616825D-01
MO Center= 5.9D-01, 1.0D+00, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 6.443051 7 C py 45 6.077699 2 N py
103 -5.454288 4 C py 372 -5.480638 14 O s
159 4.718512 6 C s 132 4.402289 5 C py
130 -4.350355 5 C s 14 -3.973080 1 O s
43 3.911743 2 N s 161 -3.899698 6 C py
Vector 105 Occ=0.000000D+00 E= 4.659236D-01
MO Center= -1.6D-01, -9.7D-01, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.220548 10 N s 219 7.532102 8 C py
304 -7.195944 11 O s 277 -6.807713 10 N py
159 -6.021207 6 C s 343 -5.567696 13 O s
213 5.533131 8 C s 14 5.352774 1 O s
104 -5.281206 4 C pz 248 -5.299657 9 C py
Vector 106 Occ=0.000000D+00 E= 4.778186D-01
MO Center= -8.9D-01, 5.6D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.500310 6 C s 130 35.085682 5 C s
188 -29.569015 7 C s 133 27.399654 5 C pz
101 26.924741 4 C s 131 26.891170 5 C px
162 19.844998 6 C pz 160 17.652792 6 C px
190 -16.654220 7 C py 103 15.733320 4 C py
Vector 107 Occ=0.000000D+00 E= 4.974090D-01
MO Center= -5.3D-01, 9.6D-03, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.526057 2 N s 72 -8.163699 3 O s
159 -7.197197 6 C s 220 -7.065355 8 C pz
218 -6.176231 8 C px 249 6.080266 9 C pz
191 5.754903 7 C pz 278 5.600372 10 N pz
247 5.250327 9 C px 189 5.194921 7 C px
Vector 108 Occ=0.000000D+00 E= 5.042769D-01
MO Center= -1.3D-01, 3.9D-02, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.322653 2 N s 104 10.359992 4 C pz
219 -9.603638 8 C py 14 -9.339044 1 O s
102 9.332606 4 C px 248 8.206691 9 C py
46 -7.276790 2 N pz 44 -6.504519 2 N px
72 -6.355982 3 O s 249 -5.993983 9 C pz
Vector 109 Occ=0.000000D+00 E= 5.071559D-01
MO Center= -1.0D-01, -4.4D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.301068 5 C s 188 -22.996306 7 C s
159 -22.879148 6 C s 133 20.406792 5 C pz
101 19.800098 4 C s 131 19.714146 5 C px
162 14.987256 6 C pz 160 13.225350 6 C px
190 -10.914545 7 C py 161 -9.747002 6 C py
Vector 110 Occ=0.000000D+00 E= 5.115946D-01
MO Center= 8.8D-01, 2.4D-01, 9.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.068690 10 N s 219 10.742992 8 C py
248 -7.333693 9 C py 372 -6.481531 14 O s
43 -6.238596 2 N s 72 5.517870 3 O s
220 -4.952727 8 C pz 304 -4.276000 11 O s
191 3.938188 7 C pz 104 -3.891168 4 C pz
Vector 111 Occ=0.000000D+00 E= 5.267395D-01
MO Center= -3.5D-01, 1.9D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.359464 6 C s 275 -16.931970 10 N s
130 -14.487613 5 C s 101 -12.044527 4 C s
43 11.900503 2 N s 188 11.553084 7 C s
343 10.082429 13 O s 133 -9.976562 5 C pz
131 -9.704155 5 C px 72 -6.711246 3 O s
Vector 112 Occ=0.000000D+00 E= 5.350508D-01
MO Center= 1.1D-01, -7.6D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.934782 10 N s 343 -11.089799 13 O s
43 -10.817967 2 N s 372 -10.078283 14 O s
219 9.062857 8 C py 304 -8.482292 11 O s
104 -7.941283 4 C pz 102 -7.115623 4 C px
322 7.073024 12 H s 242 6.394177 9 C s
Vector 113 Occ=0.000000D+00 E= 5.555028D-01
MO Center= 5.9D-01, 3.8D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.403886 6 C s 275 -16.401050 10 N s
130 -14.809583 5 C s 101 -10.817288 4 C s
188 10.492742 7 C s 184 10.074861 7 C s
131 -9.679051 5 C px 103 -9.596028 4 C py
133 -9.576047 5 C pz 219 -8.866531 8 C py
Vector 114 Occ=0.000000D+00 E= 5.669896D-01
MO Center= -2.6D-01, 6.1D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.375717 2 N s 275 -11.270889 10 N s
188 -9.325147 7 C s 242 8.488957 9 C s
126 -7.660921 5 C s 130 7.278690 5 C s
72 -7.177848 3 O s 343 6.822843 13 O s
104 6.184815 4 C pz 102 6.090805 4 C px
Vector 115 Occ=0.000000D+00 E= 5.832277D-01
MO Center= -4.5D-01, 4.7D-02, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.333592 2 N s 275 21.419212 10 N s
130 -18.397412 5 C s 14 -17.545424 1 O s
101 -11.272201 4 C s 304 -11.154979 11 O s
188 10.508438 7 C s 159 9.742961 6 C s
242 -9.603920 9 C s 133 -9.536746 5 C pz
Vector 116 Occ=0.000000D+00 E= 5.879477D-01
MO Center= -2.9D-01, 3.0D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.751758 3 O s 14 -8.201872 1 O s
45 8.059088 2 N py 155 5.641141 6 C s
130 -4.843337 5 C s 343 4.836560 13 O s
43 -4.630955 2 N s 159 4.595509 6 C s
188 3.769523 7 C s 103 -3.270072 4 C py
Vector 117 Occ=0.000000D+00 E= 5.980179D-01
MO Center= -6.9D-01, 2.8D-01, -7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.080204 3 O s 159 -17.124064 6 C s
45 16.021402 2 N py 188 -14.903574 7 C s
43 -14.532665 2 N s 133 13.667406 5 C pz
131 13.535687 5 C px 101 12.660520 4 C s
130 11.190263 5 C s 14 -10.243645 1 O s
Vector 118 Occ=0.000000D+00 E= 6.174760D-01
MO Center= 8.2D-01, -1.3D+00, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.707521 11 O s 343 -26.460026 13 O s
130 23.006471 5 C s 159 -22.185826 6 C s
278 -19.059089 10 N pz 101 18.939011 4 C s
276 -19.012550 10 N px 162 18.042851 6 C pz
190 -17.254433 7 C py 131 16.235000 5 C px
Vector 119 Occ=0.000000D+00 E= 6.258139D-01
MO Center= 1.8D-01, 4.5D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.745191 4 C px 104 -1.652173 4 C pz
218 1.496346 8 C px 220 -1.430629 8 C pz
249 1.269456 9 C pz 247 -1.214801 9 C px
131 -0.972565 5 C px 44 -0.740543 2 N px
46 0.699217 2 N pz 133 0.692005 5 C pz
Vector 120 Occ=0.000000D+00 E= 6.361350D-01
MO Center= -3.4D-01, -6.0D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.335057 9 C px 102 2.192480 4 C px
249 2.020198 9 C pz 104 -1.934965 4 C pz
218 1.894029 8 C px 220 -1.663885 8 C pz
276 -1.207398 10 N px 44 -1.160132 2 N px
133 1.127245 5 C pz 131 -1.118907 5 C px
Vector 121 Occ=0.000000D+00 E= 6.390243D-01
MO Center= -6.3D-01, 8.7D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.712102 1 O s 45 -20.328751 2 N py
72 -15.234743 3 O s 304 -12.905441 11 O s
275 12.568446 10 N s 43 -10.681933 2 N s
249 10.165770 9 C pz 132 -9.160509 5 C py
104 -9.102815 4 C pz 219 8.976815 8 C py
Vector 122 Occ=0.000000D+00 E= 6.602764D-01
MO Center= -4.1D-01, -3.0D-02, -4.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.751698 2 N s 130 -10.778027 5 C s
97 -10.538569 4 C s 159 10.019561 6 C s
45 -9.416746 2 N py 101 -9.082121 4 C s
132 -8.558297 5 C py 72 -8.354290 3 O s
275 -8.013891 10 N s 188 7.878243 7 C s
Vector 123 Occ=0.000000D+00 E= 6.616851D-01
MO Center= -2.5D-01, 1.4D+00, -4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.409366 2 N s 155 9.536981 6 C s
104 8.367012 4 C pz 102 7.762157 4 C px
126 -6.692945 5 C s 97 -6.304122 4 C s
249 -5.085115 9 C pz 275 4.639374 10 N s
247 -4.561534 9 C px 72 -4.495647 3 O s
Vector 124 Occ=0.000000D+00 E= 6.648420D-01
MO Center= -2.5D-01, 1.6D+00, -4.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.970406 5 C px 133 -0.911864 5 C pz
127 -0.817062 5 C px 44 0.759416 2 N px
129 0.738634 5 C pz 46 -0.705617 2 N pz
104 0.662671 4 C pz 102 -0.631969 4 C px
100 0.477664 4 C pz 98 -0.473101 4 C px
Vector 125 Occ=0.000000D+00 E= 6.736040D-01
MO Center= 7.6D-01, -7.3D-02, 9.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.849269 10 N s 155 9.922421 6 C s
184 -9.131755 7 C s 213 -8.566101 8 C s
304 -7.496933 11 O s 219 6.714410 8 C py
220 -4.973669 8 C pz 218 -4.517357 8 C px
277 4.024781 10 N py 322 3.980160 12 H s
Vector 126 Occ=0.000000D+00 E= 6.740018D-01
MO Center= 5.9D-01, 5.0D-01, 4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.947347 5 C s 155 -4.990415 6 C s
304 4.379106 11 O s 343 -4.068237 13 O s
101 3.770308 4 C s 276 -3.503808 10 N px
159 -3.429165 6 C s 45 -3.283371 2 N py
278 -3.066231 10 N pz 190 -3.048838 7 C py
Vector 127 Occ=0.000000D+00 E= 6.741028D-01
MO Center= 6.0D-01, 5.4D-01, 6.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.324523 5 C s 159 -5.152673 6 C s
322 4.793561 12 H s 343 -4.498692 13 O s
45 -4.398830 2 N py 275 4.088349 10 N s
103 3.650570 4 C py 101 3.371184 4 C s
14 3.230353 1 O s 72 -2.911470 3 O s
Vector 128 Occ=0.000000D+00 E= 7.128139D-01
MO Center= 7.5D-01, 5.8D-01, 7.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.239277 7 C s 213 -11.612768 8 C s
159 -9.176488 6 C s 188 -8.259019 7 C s
133 7.822121 5 C pz 130 7.766479 5 C s
131 7.400098 5 C px 101 7.220392 4 C s
43 -5.699736 2 N s 126 -5.589416 5 C s
Vector 129 Occ=0.000000D+00 E= 7.216317D-01
MO Center= 4.8D-01, 6.0D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.773720 2 N px 46 -0.746125 2 N pz
131 0.735198 5 C px 98 -0.704041 4 C px
100 0.642427 4 C pz 162 0.605043 6 C pz
218 0.596436 8 C px 156 0.587191 6 C px
133 -0.565419 5 C pz 158 -0.563028 6 C pz
Vector 130 Occ=0.000000D+00 E= 7.291980D-01
MO Center= 6.4D-01, 1.0D+00, 5.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.463139 6 C s 130 23.249632 5 C s
101 17.570511 4 C s 188 -17.423613 7 C s
162 15.515229 6 C pz 160 13.929576 6 C px
131 13.037702 5 C px 133 12.722520 5 C pz
190 -12.267233 7 C py 132 12.066429 5 C py
Vector 131 Occ=0.000000D+00 E= 7.345929D-01
MO Center= 3.0D-01, 3.3D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.276446 8 C px 216 -1.145037 8 C pz
276 -0.866713 10 N px 185 -0.840725 7 C px
278 0.763506 10 N pz 187 0.759302 7 C pz
127 0.734564 5 C px 129 -0.722941 5 C pz
133 0.713429 5 C pz 131 -0.604829 5 C px
Vector 132 Occ=0.000000D+00 E= 7.487073D-01
MO Center= -2.1D-01, 3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.422440 4 C s 43 14.166626 2 N s
155 -11.935047 6 C s 242 10.902287 9 C s
126 10.678088 5 C s 213 -9.611406 8 C s
184 8.202223 7 C s 275 7.817742 10 N s
14 -5.597202 1 O s 130 -5.142268 5 C s
Vector 133 Occ=0.000000D+00 E= 7.564435D-01
MO Center= -1.3D-01, 1.1D+00, -2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.211444 4 C px 100 -1.156795 4 C pz
243 -0.844549 9 C px 245 0.796704 9 C pz
185 0.716627 7 C px 44 -0.691025 2 N px
187 -0.685647 7 C pz 46 0.674118 2 N pz
156 -0.630056 6 C px 189 -0.623782 7 C px
Vector 134 Occ=0.000000D+00 E= 7.734794D-01
MO Center= 2.5D-01, 3.5D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.114892 6 C s 130 17.168169 5 C s
101 13.602064 4 C s 133 13.548204 5 C pz
131 12.798671 5 C px 188 -12.518170 7 C s
103 11.045898 4 C py 190 -10.898808 7 C py
248 -9.877414 9 C py 162 9.191432 6 C pz
Vector 135 Occ=0.000000D+00 E= 7.885996D-01
MO Center= 3.1D-01, -3.6D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.813934 7 C s 372 -10.428428 14 O s
322 10.010902 12 H s 43 6.051512 2 N s
104 5.068648 4 C pz 97 -4.917885 4 C s
14 -4.794712 1 O s 102 4.405676 4 C px
159 4.027204 6 C s 374 4.036309 14 O py
Vector 136 Occ=0.000000D+00 E= 7.911774D-01
MO Center= -2.7D-01, 1.3D+00, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.102934 5 C s 132 11.971669 5 C py
97 -10.779911 4 C s 322 -8.358452 12 H s
130 6.896916 5 C s 162 6.420043 6 C pz
43 6.056368 2 N s 390 -6.059374 15 H s
159 -6.018590 6 C s 160 5.730233 6 C px
Vector 137 Occ=0.000000D+00 E= 7.991246D-01
MO Center= 1.9D-01, 8.3D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.552589 6 C pz 131 1.503694 5 C px
160 -1.431255 6 C px 156 1.364748 6 C px
185 -1.346137 7 C px 187 1.273163 7 C pz
133 -1.265703 5 C pz 158 -1.248495 6 C pz
189 1.220317 7 C px 127 -1.171135 5 C px
Vector 138 Occ=0.000000D+00 E= 8.056682D-01
MO Center= 1.1D-01, 7.5D-01, 3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.730986 10 N px 156 0.566232 6 C px
97 -0.504803 4 C s 247 0.500612 9 C px
162 0.497129 6 C pz 189 0.496652 7 C px
158 -0.494141 6 C pz 184 -0.496417 7 C s
218 -0.464313 8 C px 191 -0.442704 7 C pz
Vector 139 Occ=0.000000D+00 E= 8.073622D-01
MO Center= -2.0D-02, 4.9D-01, -5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.509680 7 C s 97 12.898608 4 C s
213 -12.094752 8 C s 155 -9.743446 6 C s
43 -8.663515 2 N s 275 8.394198 10 N s
343 -6.246773 13 O s 249 -6.166622 9 C pz
247 -5.460008 9 C px 271 -4.781590 10 N s
Vector 140 Occ=0.000000D+00 E= 8.487870D-01
MO Center= 7.2D-02, -4.4D-02, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.021040 7 C s 126 -6.969153 5 C s
155 -6.576688 6 C s 39 -6.182449 2 N s
275 -6.179735 10 N s 271 6.100177 10 N s
130 5.661775 5 C s 97 4.694686 4 C s
188 -4.343538 7 C s 248 -3.762768 9 C py
Vector 141 Occ=0.000000D+00 E= 8.551877D-01
MO Center= -5.5D-01, 9.3D-02, -6.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.260345 8 C s 39 8.735493 2 N s
130 7.994700 5 C s 275 -7.384170 10 N s
372 6.420798 14 O s 322 -6.235533 12 H s
101 5.684805 4 C s 242 -4.893288 9 C s
184 -4.783841 7 C s 162 4.659565 6 C pz
Vector 142 Occ=0.000000D+00 E= 8.608024D-01
MO Center= 2.9D-01, -5.4D-01, 3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.579961 4 C s 271 9.287841 10 N s
43 -6.567209 2 N s 155 5.855882 6 C s
130 4.925659 5 C s 242 -4.804505 9 C s
244 -4.644721 9 C py 343 -4.037190 13 O s
39 3.940924 2 N s 101 3.728380 4 C s
Vector 143 Occ=0.000000D+00 E= 8.852689D-01
MO Center= 1.6D-01, 1.6D+00, 3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.843810 5 C s 155 -10.771434 6 C s
97 7.958092 4 C s 213 7.311037 8 C s
322 -6.611164 12 H s 242 -5.153213 9 C s
158 4.693216 6 C pz 43 -4.485619 2 N s
156 4.385461 6 C px 127 3.981295 5 C px
Vector 144 Occ=0.000000D+00 E= 8.895270D-01
MO Center= 7.3D-01, 2.7D-01, 7.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.783476 8 C px 220 -1.712914 8 C pz
189 -1.599563 7 C px 191 1.502518 7 C pz
276 -1.468250 10 N px 278 1.415896 10 N pz
160 0.929401 6 C px 162 -0.796815 6 C pz
127 0.714112 5 C px 131 -0.639132 5 C px
Vector 145 Occ=0.000000D+00 E= 8.931857D-01
MO Center= 1.2D-01, 3.4D-01, 8.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.072898 6 C s 126 -14.529100 5 C s
184 -13.874374 7 C s 242 9.693091 9 C s
213 5.991099 8 C s 215 4.925824 8 C py
185 4.283547 7 C px 187 4.157939 7 C pz
128 4.030786 5 C py 186 3.999937 7 C py
Vector 146 Occ=0.000000D+00 E= 8.986524D-01
MO Center= -1.7D-01, 4.8D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.042478 4 C px 104 -1.012005 4 C pz
44 -0.889519 2 N px 46 0.860371 2 N pz
40 0.656395 2 N px 42 -0.635376 2 N pz
214 0.517483 8 C px 158 -0.508144 6 C pz
156 0.503348 6 C px 127 -0.498677 5 C px
Vector 147 Occ=0.000000D+00 E= 9.187411D-01
MO Center= 6.3D-01, 2.2D-02, 6.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.864506 8 C pz 214 0.810008 8 C px
272 -0.585124 10 N px 185 -0.572297 7 C px
187 0.574888 7 C pz 274 0.567170 10 N pz
112 0.495032 4 C dxy 115 -0.448156 4 C dyz
327 -0.446345 12 H px 329 0.421539 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.238420D-01
MO Center= -2.1D-02, 2.3D-01, -4.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.393368 9 C s 97 -18.834927 4 C s
213 -18.242054 8 C s 155 -17.853022 6 C s
126 15.066267 5 C s 184 13.095859 7 C s
271 6.644178 10 N s 244 4.968921 9 C py
304 -4.837891 11 O s 39 4.294622 2 N s
Vector 149 Occ=0.000000D+00 E= 9.446060D-01
MO Center= 3.0D-01, -6.2D-01, 3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.027691 8 C px 220 -1.887843 8 C pz
276 -1.593964 10 N px 278 1.578662 10 N pz
272 1.126528 10 N px 274 -1.115684 10 N pz
189 -0.890408 7 C px 249 0.879004 9 C pz
191 0.852174 7 C pz 247 -0.755771 9 C px
Vector 150 Occ=0.000000D+00 E= 9.472371D-01
MO Center= -5.4D-02, 7.2D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.520266 5 C s 97 -10.902765 4 C s
99 -10.237376 4 C py 130 8.610850 5 C s
159 -7.721348 6 C s 184 7.376283 7 C s
128 -6.772339 5 C py 101 6.523277 4 C s
188 -6.494099 7 C s 131 5.961917 5 C px
Vector 151 Occ=0.000000D+00 E= 9.673818D-01
MO Center= -6.6D-01, 6.5D-01, -7.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.742195 4 C px 44 1.658128 2 N px
104 1.595483 4 C pz 46 -1.530312 2 N pz
40 -1.211978 2 N px 42 1.126796 2 N pz
218 0.988024 8 C px 276 -0.950640 10 N px
220 -0.939992 8 C pz 278 0.920877 10 N pz
Vector 152 Occ=0.000000D+00 E= 9.688037D-01
MO Center= -1.7D-01, 5.1D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.410031 9 C s 213 -13.672819 8 C s
99 11.851134 4 C py 186 -9.635455 7 C py
184 8.434736 7 C s 215 -8.167924 8 C py
97 -6.743275 4 C s 244 5.886217 9 C py
129 4.369203 5 C pz 127 4.271473 5 C px
Vector 153 Occ=0.000000D+00 E= 9.812312D-01
MO Center= 5.8D-02, -3.6D-01, 9.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.752908 8 C px 220 -1.620489 8 C pz
102 -1.454920 4 C px 104 1.393144 4 C pz
276 -1.397788 10 N px 278 1.288055 10 N pz
44 1.222605 2 N px 46 -1.175088 2 N pz
272 0.979931 10 N px 274 -0.922094 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.005765D+00
MO Center= -3.2D-01, 3.4D-01, -3.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -8.965372 9 C s 213 8.863418 8 C s
43 6.880263 2 N s 372 -6.178396 14 O s
184 5.995056 7 C s 72 -5.488094 3 O s
130 4.979252 5 C s 248 -4.730541 9 C py
187 4.286788 7 C pz 185 4.218889 7 C px
Vector 155 Occ=0.000000D+00 E= 1.029205D+00
MO Center= 6.8D-01, -3.9D-01, 7.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 12.645599 7 C py 155 -11.472844 6 C s
275 -8.366620 10 N s 215 7.632388 8 C py
242 7.104326 9 C s 97 -7.036510 4 C s
214 6.568077 8 C px 216 6.239028 8 C pz
157 5.990704 6 C py 128 -5.569397 5 C py
Vector 156 Occ=0.000000D+00 E= 1.034241D+00
MO Center= 3.7D-01, 4.0D-01, 3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.629085 4 C s 39 6.243055 2 N s
275 5.259611 10 N s 155 -4.685987 6 C s
100 3.566090 4 C pz 190 3.453602 7 C py
186 3.373217 7 C py 98 3.270386 4 C px
159 2.904897 6 C s 219 -2.897086 8 C py
Vector 157 Occ=0.000000D+00 E= 1.049681D+00
MO Center= 2.0D-01, -3.1D-01, 2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.449150 8 C s 271 -8.758809 10 N s
155 -8.614129 6 C s 186 7.347238 7 C py
130 7.087093 5 C s 372 6.752523 14 O s
39 -6.416449 2 N s 97 6.057668 4 C s
159 -5.954796 6 C s 188 -5.885553 7 C s
Vector 158 Occ=0.000000D+00 E= 1.063331D+00
MO Center= -2.0D-01, 2.2D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.870508 8 C s 97 -7.840481 4 C s
43 -5.939710 2 N s 39 5.612137 2 N s
271 -5.577630 10 N s 372 -4.376239 14 O s
186 4.115655 7 C py 128 -3.671964 5 C py
275 3.355878 10 N s 14 3.081012 1 O s
Vector 159 Occ=0.000000D+00 E= 1.109872D+00
MO Center= 1.4D-02, -3.5D-01, 4.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.490449 9 C px 98 -1.282684 4 C px
245 -1.111785 9 C pz 100 0.897967 4 C pz
129 -0.569522 5 C pz 216 0.534114 8 C pz
249 0.522330 9 C pz 405 -0.482290 16 H px
227 0.465470 8 C dxx 112 0.446705 4 C dxy
Vector 160 Occ=0.000000D+00 E= 1.113017D+00
MO Center= 2.8D-01, 3.3D-01, 2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.458920 8 C s 184 -8.729578 7 C s
155 6.848871 6 C s 187 5.295850 7 C pz
185 4.718122 7 C px 99 3.699455 4 C py
245 -3.582614 9 C pz 243 -3.343664 9 C px
215 3.276661 8 C py 126 -3.182135 5 C s
Vector 161 Occ=0.000000D+00 E= 1.134474D+00
MO Center= -4.0D-01, 6.0D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.087172 5 C px 129 -0.994051 5 C pz
214 0.717212 8 C px 216 -0.681166 8 C pz
98 -0.663947 4 C px 100 0.501405 4 C pz
115 0.500509 4 C dyz 112 -0.494399 4 C dxy
395 -0.491318 15 H px 397 0.460633 15 H pz
Vector 162 Occ=0.000000D+00 E= 1.144522D+00
MO Center= -5.0D-02, 2.2D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.039469 5 C s 155 -13.117977 6 C s
97 -8.177995 4 C s 213 -7.809090 8 C s
100 -7.655450 4 C pz 98 -7.265902 4 C px
184 6.786774 7 C s 43 -5.620688 2 N s
242 5.429695 9 C s 39 -4.861629 2 N s
Vector 163 Occ=0.000000D+00 E= 1.158561D+00
MO Center= 2.3D-01, -3.8D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.901644 4 C px 243 -0.839000 9 C px
245 0.677629 9 C pz 405 0.631165 16 H px
199 0.626353 7 C dxy 202 -0.613777 7 C dyz
301 0.602149 11 O px 100 -0.594909 4 C pz
407 -0.597008 16 H pz 303 -0.560716 11 O pz
Vector 164 Occ=0.000000D+00 E= 1.165781D+00
MO Center= 8.9D-01, -9.1D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -16.523512 9 C s 155 16.197628 6 C s
184 -14.233799 7 C s 215 13.619599 8 C py
126 -10.741246 5 C s 97 10.537712 4 C s
213 8.589232 8 C s 244 -8.272332 9 C py
187 6.418815 7 C pz 372 -6.267528 14 O s
Vector 165 Occ=0.000000D+00 E= 1.173449D+00
MO Center= 3.2D-01, -6.6D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.749019 10 N s 184 16.628306 7 C s
155 -14.946504 6 C s 159 13.513307 6 C s
242 13.461447 9 C s 215 -12.106227 8 C py
275 -10.140886 10 N s 130 -9.956177 5 C s
97 -9.503768 4 C s 126 9.031631 5 C s
Vector 166 Occ=0.000000D+00 E= 1.176631D+00
MO Center= -3.8D-01, -8.2D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.767568 13 O px 342 -0.644637 13 O pz
271 -0.627622 10 N s 11 0.604834 1 O px
69 -0.566784 3 O px 184 0.553842 7 C s
13 -0.538182 1 O pz 301 -0.529695 11 O px
54 -0.502453 2 N dxy 71 0.504644 3 O pz
Vector 167 Occ=0.000000D+00 E= 1.185093D+00
MO Center= -8.3D-01, -1.3D-02, -8.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.642388 3 O px 71 0.614741 3 O pz
11 0.601133 1 O px 13 -0.560795 1 O pz
261 0.510639 9 C dzz 256 -0.502339 9 C dxx
73 0.448045 3 O px 15 -0.442017 1 O px
340 -0.440929 13 O px 199 0.426642 7 C dxy
Vector 168 Occ=0.000000D+00 E= 1.187338D+00
MO Center= 7.5D-02, 2.4D-01, 5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.151424 5 C s 39 15.366013 2 N s
155 13.223523 6 C s 242 -9.866074 9 C s
100 8.848070 4 C pz 98 8.211240 4 C px
213 8.023647 8 C s 129 -6.770438 5 C pz
127 -5.997672 5 C px 368 -4.368627 14 O s
Vector 169 Occ=0.000000D+00 E= 1.197192D+00
MO Center= -1.5D+00, 5.0D-01, -1.7D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.543495 6 C s 130 13.987565 5 C s
188 -12.552824 7 C s 101 11.086229 4 C s
133 11.075109 5 C pz 131 10.858770 5 C px
43 -8.974831 2 N s 162 8.056331 6 C pz
72 7.654416 3 O s 160 7.168891 6 C px
Vector 170 Occ=0.000000D+00 E= 1.205506D+00
MO Center= -5.6D-01, -6.6D-01, -5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.068738 8 C px 220 -1.042327 8 C pz
247 -0.934093 9 C px 249 0.913602 9 C pz
340 -0.815440 13 O px 276 -0.777340 10 N px
342 0.759397 13 O pz 278 0.720182 10 N pz
344 0.708501 13 O px 257 -0.698209 9 C dxy
Vector 171 Occ=0.000000D+00 E= 1.217772D+00
MO Center= -1.7D+00, 8.5D-01, -1.9D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.682787 2 N px 46 -1.584626 2 N pz
11 1.123301 1 O px 15 -1.088498 1 O px
13 -1.069118 1 O pz 17 1.035041 1 O pz
73 -0.837194 3 O px 69 0.815746 3 O px
71 -0.768407 3 O pz 75 0.771990 3 O pz
Vector 172 Occ=0.000000D+00 E= 1.218251D+00
MO Center= -6.7D-02, 2.1D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.739640 4 C s 155 11.162768 6 C s
159 10.376513 6 C s 126 -9.252942 5 C s
130 -8.910116 5 C s 133 -7.813099 5 C pz
184 -7.719411 7 C s 131 -7.452947 5 C px
101 -7.117025 4 C s 188 7.142183 7 C s
Vector 173 Occ=0.000000D+00 E= 1.221580D+00
MO Center= 1.1D+00, -1.6D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.494529 10 N px 278 -1.394151 10 N pz
301 1.130521 11 O px 303 -1.054332 11 O pz
305 -1.002216 11 O px 307 0.925981 11 O pz
340 0.827041 13 O px 344 -0.796523 13 O px
342 -0.774486 13 O pz 346 0.748865 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.241108D+00
MO Center= 5.3D-01, -3.4D-01, 5.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.377749 4 C s 213 9.211974 8 C s
242 -8.577022 9 C s 126 -8.368784 5 C s
275 8.074271 10 N s 343 -7.627068 13 O s
100 6.001991 4 C pz 98 5.904777 4 C px
128 5.467605 5 C py 188 5.407927 7 C s
Vector 175 Occ=0.000000D+00 E= 1.253015D+00
MO Center= -5.5D-02, -4.9D-01, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.604620 9 C s 72 10.803819 3 O s
43 -10.697797 2 N s 275 9.870949 10 N s
97 -9.284757 4 C s 343 -7.715094 13 O s
126 7.675302 5 C s 155 -7.699206 6 C s
100 -5.956217 4 C pz 45 5.894019 2 N py
Vector 176 Occ=0.000000D+00 E= 1.260568D+00
MO Center= -8.4D-02, -6.5D-01, -2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.092509 9 C s 97 -16.310392 4 C s
155 -12.083792 6 C s 126 11.265690 5 C s
213 -8.632022 8 C s 100 -7.793215 4 C pz
343 7.816947 13 O s 244 7.597504 9 C py
304 -7.256148 11 O s 98 -7.179702 4 C px
Vector 177 Occ=0.000000D+00 E= 1.262632D+00
MO Center= 1.6D+00, 6.0D-01, 1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.221597 7 C px 191 -2.147710 7 C pz
218 -1.888638 8 C px 220 1.827308 8 C pz
369 1.518736 14 O px 371 -1.421427 14 O pz
373 -1.225118 14 O px 375 1.166193 14 O pz
102 -1.102661 4 C px 247 1.016744 9 C px
Vector 178 Occ=0.000000D+00 E= 1.270256D+00
MO Center= 3.5D-01, 6.7D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.142709 8 C s 155 15.091401 6 C s
242 -13.880969 9 C s 184 -13.731361 7 C s
215 8.931239 8 C py 126 -7.548934 5 C s
159 -6.721264 6 C s 97 6.381678 4 C s
130 6.370257 5 C s 244 -6.293753 9 C py
Vector 179 Occ=0.000000D+00 E= 1.277366D+00
MO Center= -4.6D-01, 6.8D-01, -5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.205346 4 C px 104 -1.142094 4 C pz
141 -0.911758 5 C dxy 44 -0.876254 2 N px
98 -0.853237 4 C px 100 0.842568 4 C pz
46 0.820921 2 N pz 144 0.820060 5 C dyz
40 0.793953 2 N px 247 -0.784911 9 C px
Vector 180 Occ=0.000000D+00 E= 1.282102D+00
MO Center= -5.6D-01, -7.4D-02, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.503374 1 O s 304 -13.591875 11 O s
43 -12.807307 2 N s 343 8.483417 13 O s
39 -7.587152 2 N s 45 -7.617870 2 N py
155 -7.548941 6 C s 97 6.739843 4 C s
276 6.539393 10 N px 278 6.556337 10 N pz
Vector 181 Occ=0.000000D+00 E= 1.297053D+00
MO Center= 6.9D-02, 1.8D-01, 5.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.528935 8 C s 184 -8.865577 7 C s
159 8.405101 6 C s 186 7.576262 7 C py
130 -6.830653 5 C s 14 -6.406172 1 O s
245 -6.304720 9 C pz 155 -6.239696 6 C s
243 -5.981126 9 C px 242 -5.949072 9 C s
Vector 182 Occ=0.000000D+00 E= 1.306877D+00
MO Center= -1.9D-01, 4.1D-01, -2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.426118 9 C s 126 -8.657728 5 C s
72 -7.388471 3 O s 155 -6.793077 6 C s
184 -5.970631 7 C s 43 5.537577 2 N s
99 5.049674 4 C py 130 4.983871 5 C s
45 -4.517567 2 N py 343 -4.517326 13 O s
Vector 183 Occ=0.000000D+00 E= 1.318141D+00
MO Center= 1.2D-01, -3.9D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.890497 8 C px 220 -1.792245 8 C pz
189 -1.461600 7 C px 247 -1.449795 9 C px
102 1.432158 4 C px 191 1.394441 7 C pz
249 1.364170 9 C pz 104 -1.334783 4 C pz
214 -1.211657 8 C px 216 1.150347 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.322807D+00
MO Center= 3.8D-02, 3.7D-01, 5.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.567279 9 C s 130 8.845462 5 C s
97 -8.623888 4 C s 14 7.331608 1 O s
72 -7.118359 3 O s 159 -7.020486 6 C s
244 6.819606 9 C py 45 -6.783114 2 N py
213 -6.559746 8 C s 343 -5.823194 13 O s
Vector 185 Occ=0.000000D+00 E= 1.338303D+00
MO Center= 1.8D-02, -4.4D-01, 6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.118443 9 C s 275 -17.295041 10 N s
97 -14.487104 4 C s 304 11.034273 11 O s
184 10.311169 7 C s 244 9.976218 9 C py
14 9.717353 1 O s 43 -9.125147 2 N s
99 8.612497 4 C py 271 -8.310737 10 N s
Vector 186 Occ=0.000000D+00 E= 1.346785D+00
MO Center= 2.2D-01, -4.3D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.675071 13 O s 242 9.281376 9 C s
43 -8.301799 2 N s 275 -8.131989 10 N s
215 -5.945798 8 C py 213 -5.158909 8 C s
184 5.124150 7 C s 10 -5.026439 1 O s
368 4.999888 14 O s 278 4.620538 10 N pz
Vector 187 Occ=0.000000D+00 E= 1.357348D+00
MO Center= 1.3D-01, -5.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.240917 2 N s 130 -14.124370 5 C s
184 13.859346 7 C s 159 13.115248 6 C s
304 -12.570122 11 O s 343 12.262740 13 O s
101 -11.328246 4 C s 242 -11.260763 9 C s
72 -11.000960 3 O s 131 -10.680191 5 C px
Vector 188 Occ=0.000000D+00 E= 1.383463D+00
MO Center= -1.5D-01, -3.0D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.381667 3 O s 14 -8.410602 1 O s
45 7.299785 2 N py 97 6.881970 4 C s
159 -6.449659 6 C s 244 -5.863537 9 C py
99 -5.048414 4 C py 242 -4.972610 9 C s
101 4.579757 4 C s 271 4.595639 10 N s
Vector 189 Occ=0.000000D+00 E= 1.394350D+00
MO Center= 2.2D-01, 7.9D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.068351 6 C dxx 174 -1.066365 6 C dzz
261 -0.797111 9 C dzz 257 -0.787853 9 C dxy
256 0.760922 9 C dxx 127 0.725439 5 C px
140 0.678443 5 C dxx 227 0.648067 8 C dxx
129 -0.641230 5 C pz 145 -0.639473 5 C dzz
Vector 190 Occ=0.000000D+00 E= 1.401974D+00
MO Center= 6.6D-01, -9.7D-02, 7.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.901710 10 N s 304 -11.347812 11 O s
130 -11.212251 5 C s 188 8.930651 7 C s
101 -8.661636 4 C s 213 -7.763699 8 C s
45 -7.596143 2 N py 219 7.584337 8 C py
159 7.222355 6 C s 99 6.973652 4 C py
Vector 191 Occ=0.000000D+00 E= 1.411258D+00
MO Center= -1.3D-01, -4.5D-01, -9.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.415361 10 N s 339 6.367591 13 O s
343 -6.372775 13 O s 97 -6.035724 4 C s
213 -5.582357 8 C s 242 4.839908 9 C s
68 3.804079 3 O s 159 -3.477252 6 C s
271 -3.366170 10 N s 72 -3.124144 3 O s
Vector 192 Occ=0.000000D+00 E= 1.416325D+00
MO Center= -1.5D-01, 7.7D-01, -2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.423330 6 C s 242 -9.072414 9 C s
159 8.419112 6 C s 43 7.490800 2 N s
99 -7.246626 4 C py 130 -6.883750 5 C s
72 -6.800020 3 O s 126 -6.759436 5 C s
101 -6.451599 4 C s 133 -6.306415 5 C pz
Vector 193 Occ=0.000000D+00 E= 1.426587D+00
MO Center= -1.5D-01, -2.3D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.467464 11 O s 14 11.405432 1 O s
343 -11.020549 13 O s 155 -8.630449 6 C s
300 -8.541356 11 O s 45 -7.851101 2 N py
10 -6.811548 1 O s 339 6.171089 13 O s
72 -6.089334 3 O s 276 -5.784705 10 N px
Vector 194 Occ=0.000000D+00 E= 1.432515D+00
MO Center= 5.3D-02, 9.0D-01, -3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.435248 6 C dxy 173 -1.401475 6 C dyz
156 -1.220602 6 C px 158 1.135868 6 C pz
185 1.066104 7 C px 187 -0.967619 7 C pz
141 -0.945429 5 C dxy 144 0.793978 5 C dyz
260 0.769601 9 C dyz 127 0.731212 5 C px
Vector 195 Occ=0.000000D+00 E= 1.435461D+00
MO Center= -2.4D-01, 1.4D-01, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.596657 2 N s 184 10.793246 7 C s
304 8.967003 11 O s 159 8.741854 6 C s
104 7.798778 4 C pz 72 -7.479490 3 O s
68 7.228769 3 O s 130 -7.228366 5 C s
14 -7.175829 1 O s 242 -7.127570 9 C s
Vector 196 Occ=0.000000D+00 E= 1.451310D+00
MO Center= -8.6D-01, 4.1D-03, -9.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.053397 3 O s 45 8.556970 2 N py
343 -8.233536 13 O s 126 -7.628596 5 C s
159 -7.150947 6 C s 68 -7.012619 3 O s
43 -6.687361 2 N s 275 6.331710 10 N s
101 6.255620 4 C s 184 6.234899 7 C s
Vector 197 Occ=0.000000D+00 E= 1.461950D+00
MO Center= -4.0D-01, 1.1D-01, -4.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.210739 9 C s 213 10.669724 8 C s
275 -9.706033 10 N s 14 -9.470923 1 O s
184 -8.664027 7 C s 304 7.825090 11 O s
10 7.745140 1 O s 45 7.168489 2 N py
126 -6.723136 5 C s 43 6.588038 2 N s
Vector 198 Occ=0.000000D+00 E= 1.464158D+00
MO Center= 1.3D-01, 7.3D-02, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.263788 4 C dxy 115 -1.253997 4 C dyz
199 1.208032 7 C dxy 202 -1.125350 7 C dyz
231 -0.839438 8 C dyz 228 0.790052 8 C dxy
242 0.755667 9 C s 232 -0.669951 8 C dzz
213 0.605218 8 C s 140 0.601246 5 C dxx
Vector 199 Occ=0.000000D+00 E= 1.480957D+00
MO Center= -2.6D-01, 5.5D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.148565 6 C s 213 6.404029 8 C s
368 -5.665916 14 O s 130 -4.310157 5 C s
159 4.308842 6 C s 216 -4.290212 8 C pz
214 -3.926877 8 C px 188 3.700998 7 C s
187 3.518613 7 C pz 275 -3.526721 10 N s
Vector 200 Occ=0.000000D+00 E= 1.499247D+00
MO Center= 1.1D-01, -3.4D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.246176 8 C dxy 231 -1.078555 8 C dyz
141 -0.855183 5 C dxy 144 0.768637 5 C dyz
111 -0.593248 4 C dxx 116 0.559199 4 C dzz
260 0.544880 9 C dyz 257 -0.540005 9 C dxy
232 0.505607 8 C dzz 272 0.500849 10 N px
Vector 201 Occ=0.000000D+00 E= 1.502813D+00
MO Center= 7.6D-02, -1.3D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.522180 4 C py 215 -9.618017 8 C py
126 -9.353595 5 C s 214 -9.388689 8 C px
184 9.022231 7 C s 216 -9.057859 8 C pz
245 -8.986604 9 C pz 186 -8.267371 7 C py
155 7.956364 6 C s 243 -7.866693 9 C px
Vector 202 Occ=0.000000D+00 E= 1.531244D+00
MO Center= 2.6D-01, 3.2D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.627622 4 C s 213 -19.494732 8 C s
126 -12.518109 5 C s 184 11.354939 7 C s
300 -6.181694 11 O s 343 -6.157867 13 O s
304 5.246980 11 O s 72 5.055394 3 O s
128 5.008482 5 C py 278 -4.514348 10 N pz
Vector 203 Occ=0.000000D+00 E= 1.536707D+00
MO Center= 3.9D-01, 9.2D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.679074 9 C s 99 13.744482 4 C py
159 7.086372 6 C s 244 6.947105 9 C py
130 -6.748881 5 C s 126 -6.440707 5 C s
127 6.407198 5 C px 129 6.352140 5 C pz
128 4.900345 5 C py 155 -4.738874 6 C s
Vector 204 Occ=0.000000D+00 E= 1.550205D+00
MO Center= 2.0D-01, 1.7D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 27.134728 9 C s 213 -20.323557 8 C s
97 -17.838355 4 C s 216 10.079331 8 C pz
214 9.789981 8 C px 155 8.414607 6 C s
243 7.410848 9 C px 245 7.269541 9 C pz
184 -7.205467 7 C s 244 6.452220 9 C py
Vector 205 Occ=0.000000D+00 E= 1.553453D+00
MO Center= 7.4D-02, 1.0D+00, -1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 14.347018 4 C py 97 -10.461923 4 C s
242 10.069793 9 C s 215 -9.966428 8 C py
244 9.604268 9 C py 186 -8.790684 7 C py
245 -8.316100 9 C pz 155 7.523420 6 C s
243 -6.940467 9 C px 184 -6.822740 7 C s
Vector 206 Occ=0.000000D+00 E= 1.577123D+00
MO Center= 5.7D-01, -5.3D-02, 6.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.728518 9 C s 213 -14.050264 8 C s
126 -11.407779 5 C s 216 10.244307 8 C pz
271 -9.858695 10 N s 214 9.233022 8 C px
300 7.692145 11 O s 99 6.487036 4 C py
273 -5.979289 10 N py 368 5.459020 14 O s
Vector 207 Occ=0.000000D+00 E= 1.599509D+00
MO Center= 9.1D-01, 4.2D-01, 9.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.949667 4 C s 126 -13.147023 5 C s
184 11.694084 7 C s 242 -9.759811 9 C s
215 -8.409332 8 C py 186 -8.314589 7 C py
99 8.270607 4 C py 128 7.443397 5 C py
368 6.489107 14 O s 322 -6.107783 12 H s
Vector 208 Occ=0.000000D+00 E= 1.618964D+00
MO Center= 1.3D-01, 5.9D-01, 7.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.314067 8 C s 97 18.684402 4 C s
184 -13.423586 7 C s 242 -12.750033 9 C s
215 8.227409 8 C py 186 7.808525 7 C py
244 -7.610923 9 C py 39 -6.426206 2 N s
99 -5.849067 4 C py 155 5.684325 6 C s
Vector 209 Occ=0.000000D+00 E= 1.620482D+00
MO Center= -5.7D-01, 1.8D-01, -6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.506614 8 C s 257 1.418944 9 C dxy
260 -1.299661 9 C dyz 97 1.122871 4 C s
111 -0.991627 4 C dxx 184 -0.985152 7 C s
242 -0.901018 9 C s 156 -0.883308 6 C px
185 0.870531 7 C px 116 0.819840 4 C dzz
Vector 210 Occ=0.000000D+00 E= 1.632419D+00
MO Center= -5.2D-02, -9.0D-01, 3.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.680553 4 C dyz 141 0.661413 5 C dxy
144 -0.661879 5 C dyz 112 0.651843 4 C dxy
261 0.525663 9 C dzz 256 -0.508787 9 C dxx
358 0.500238 13 O dzz 353 -0.480650 13 O dxx
318 0.445603 11 O dyz 315 -0.441402 11 O dxy
Vector 211 Occ=0.000000D+00 E= 1.643787D+00
MO Center= -1.3D+00, 1.7D-01, -1.4D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.677899 4 C dxy 115 -0.632488 4 C dyz
28 0.540174 1 O dyz 83 -0.534680 3 O dxy
25 -0.496704 1 O dxy 86 0.438251 3 O dyz
24 -0.433842 1 O dxx 140 0.387784 5 C dxx
29 0.384734 1 O dzz 315 -0.378041 11 O dxy
Vector 212 Occ=0.000000D+00 E= 1.652191D+00
MO Center= 1.7D-01, 1.1D+00, 7.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.318225 6 C s 184 -15.338540 7 C s
126 -14.768731 5 C s 97 10.392084 4 C s
159 -8.405119 6 C s 130 7.355089 5 C s
101 6.369795 4 C s 190 -5.951361 7 C py
103 5.401835 4 C py 133 5.256032 5 C pz
Vector 213 Occ=0.000000D+00 E= 1.662099D+00
MO Center= -2.2D-02, -1.3D-01, -1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.084168 9 C s 213 -21.748575 8 C s
184 20.669311 7 C s 97 -17.779244 4 C s
155 -16.320712 6 C s 126 13.918138 5 C s
275 6.954455 10 N s 100 -4.549844 4 C pz
215 -4.556873 8 C py 43 4.432303 2 N s
Vector 214 Occ=0.000000D+00 E= 1.686961D+00
MO Center= -1.3D-01, 3.7D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.052923 5 C s 155 -16.220086 6 C s
242 9.764920 9 C s 216 8.905341 8 C pz
214 8.482904 8 C px 213 -8.217388 8 C s
245 7.506053 9 C pz 243 6.989268 9 C px
99 -6.247332 4 C py 186 6.193923 7 C py
Vector 215 Occ=0.000000D+00 E= 1.723498D+00
MO Center= -7.6D-01, 3.8D-01, -8.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.719785 2 N s 271 -6.295349 10 N s
100 5.114224 4 C pz 98 5.016581 4 C px
128 4.321226 5 C py 390 -3.730727 15 H s
215 -3.369635 8 C py 132 3.153340 5 C py
104 2.802296 4 C pz 42 2.780568 2 N pz
Vector 216 Occ=0.000000D+00 E= 1.729111D+00
MO Center= 4.2D-01, -5.0D-01, 5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.207727 4 C dxy 199 -1.201185 7 C dxy
115 -1.159072 4 C dyz 202 1.121042 7 C dyz
232 0.982736 8 C dzz 144 -0.960229 5 C dyz
227 -0.964033 8 C dxx 141 0.875020 5 C dxy
170 -0.874505 6 C dxy 174 -0.839984 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.755380D+00
MO Center= 1.4D-03, 5.1D-01, -4.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.294094 7 C s 215 -6.860427 8 C py
159 5.758258 6 C s 128 5.315805 5 C py
99 5.047010 4 C py 133 -5.030394 5 C pz
186 -4.780571 7 C py 130 -4.651947 5 C s
131 -4.657054 5 C px 188 4.513647 7 C s
Vector 218 Occ=0.000000D+00 E= 1.769139D+00
MO Center= -8.1D-02, 4.7D-01, -1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.690827 8 C s 242 -5.166309 9 C s
159 4.472113 6 C s 130 -4.310093 5 C s
39 -4.049305 2 N s 188 3.718312 7 C s
184 -3.629194 7 C s 216 -3.465036 8 C pz
214 -3.144541 8 C px 101 -2.854399 4 C s
Vector 219 Occ=0.000000D+00 E= 1.769957D+00
MO Center= 5.1D-01, -5.2D-01, 6.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.890217 9 C s 271 7.619068 10 N s
339 -5.441967 13 O s 215 4.897117 8 C py
300 3.817414 11 O s 274 -3.692166 10 N pz
272 -3.628921 10 N px 372 -2.938879 14 O s
400 -2.808635 16 H s 184 -2.759937 7 C s
Vector 220 Occ=0.000000D+00 E= 1.823659D+00
MO Center= -1.2D+00, 3.4D-01, -1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.156998 4 C dzz 111 1.126800 4 C dxx
257 -1.082221 9 C dxy 260 1.063022 9 C dyz
40 0.909350 2 N px 42 -0.845923 2 N pz
228 0.748926 8 C dxy 231 -0.675509 8 C dyz
141 0.630483 5 C dxy 53 0.602391 2 N dxx
Vector 221 Occ=0.000000D+00 E= 1.841392D+00
MO Center= 5.5D-01, -3.9D-01, 6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.324200 8 C dyz 228 -1.310696 8 C dxy
199 -1.264291 7 C dxy 112 1.215257 4 C dxy
202 1.218973 7 C dyz 115 -1.193361 4 C dyz
257 0.818986 9 C dxy 144 -0.805982 5 C dyz
141 0.753447 5 C dxy 261 0.752849 9 C dzz
Vector 222 Occ=0.000000D+00 E= 1.865308D+00
MO Center= -2.0D-01, 4.7D-01, -2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.087632 4 C s 271 -4.983326 10 N s
213 4.670975 8 C s 39 -4.529604 2 N s
389 3.780713 15 H s 186 3.693622 7 C py
273 -3.655263 10 N py 42 -3.635280 2 N pz
40 -3.285348 2 N px 99 -3.027776 4 C py
Vector 223 Occ=0.000000D+00 E= 1.895135D+00
MO Center= -1.6D-01, -2.1D-01, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.592301 7 C s 130 5.176747 5 C s
215 -5.129131 8 C py 159 -4.616857 6 C s
242 4.118254 9 C s 271 -4.088189 10 N s
273 -4.021858 10 N py 101 3.954528 4 C s
188 -3.910404 7 C s 131 3.076510 5 C px
Vector 224 Occ=0.000000D+00 E= 1.916557D+00
MO Center= -3.8D-01, 1.5D-01, -4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.248102 2 N s 100 6.377789 4 C pz
216 6.023746 8 C pz 98 5.691205 4 C px
273 -5.668391 10 N py 271 -5.582522 10 N s
126 -5.259645 5 C s 214 5.214110 8 C px
186 5.152666 7 C py 215 -5.003703 8 C py
Vector 225 Occ=0.000000D+00 E= 1.973761D+00
MO Center= 2.4D-01, 1.0D-01, 2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.157436 8 C py 186 8.703722 7 C py
99 -6.288218 4 C py 214 4.869847 8 C px
97 -4.485990 4 C s 128 -4.480308 5 C py
130 4.436416 5 C s 216 4.299066 8 C pz
158 -4.123935 6 C pz 274 -4.009557 10 N pz
Vector 226 Occ=0.000000D+00 E= 1.994171D+00
MO Center= -1.1D+00, 1.1D-01, -1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.403990 10 N s 99 6.794664 4 C py
41 -5.870298 2 N py 126 -5.140432 5 C s
39 4.342316 2 N s 68 -4.347595 3 O s
213 -3.748561 8 C s 186 -3.602114 7 C py
273 3.519729 10 N py 216 -3.486107 8 C pz
Vector 227 Occ=0.000000D+00 E= 2.020042D+00
MO Center= -1.1D+00, -8.6D-02, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.497656 2 N s 242 -10.655657 9 C s
271 6.511543 10 N s 43 -4.937245 2 N s
216 -4.798234 8 C pz 214 -4.701046 8 C px
155 4.217191 6 C s 41 4.164774 2 N py
99 -3.971257 4 C py 186 -3.957384 7 C py
Vector 228 Occ=0.000000D+00 E= 2.037571D+00
MO Center= 5.0D-01, -1.5D-01, 5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.696934 9 C s 99 8.589428 4 C py
97 -6.007642 4 C s 216 5.984756 8 C pz
213 -5.937991 8 C s 214 5.419771 8 C px
244 5.282762 9 C py 273 -4.649661 10 N py
41 -4.523794 2 N py 322 -3.686239 12 H s
Vector 229 Occ=0.000000D+00 E= 2.053853D+00
MO Center= -2.0D-01, -3.6D-01, -1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.722104 10 N s 39 -12.311769 2 N s
242 10.836935 9 C s 213 -7.710336 8 C s
215 6.203714 8 C py 100 -5.934835 4 C pz
98 -5.585946 4 C px 245 4.734913 9 C pz
243 4.528111 9 C px 275 -3.790642 10 N s
Vector 230 Occ=0.000000D+00 E= 2.058819D+00
MO Center= 1.6D+00, -6.1D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.222306 14 O dxy 386 -1.200240 14 O dyz
199 -0.918951 7 C dxy 202 0.851729 7 C dyz
369 -0.642719 14 O px 371 0.644086 14 O pz
242 -0.635705 9 C s 271 -0.635413 10 N s
272 0.600104 10 N px 327 0.580800 12 H px
Vector 231 Occ=0.000000D+00 E= 2.073768D+00
MO Center= -4.4D-02, -4.0D-01, -6.9D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.430626 9 C s 271 -11.700563 10 N s
39 11.618752 2 N s 97 -8.178610 4 C s
99 6.283163 4 C py 244 5.857568 9 C py
216 5.589210 8 C pz 214 4.812371 8 C px
215 -4.818625 8 C py 159 4.045951 6 C s
Vector 232 Occ=0.000000D+00 E= 2.085154D+00
MO Center= 1.6D+00, -4.3D-03, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.946789 7 C dxx 203 -0.922842 7 C dzz
387 -0.867355 14 O dzz 382 0.823877 14 O dxx
276 -0.710128 10 N px 218 0.668770 8 C px
228 0.639167 8 C dxy 231 -0.633961 8 C dyz
278 0.631650 10 N pz 220 -0.600325 8 C pz
Vector 233 Occ=0.000000D+00 E= 2.121540D+00
MO Center= -6.1D-01, 2.7D-01, -6.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.898135 10 N s 215 6.539203 8 C py
213 4.570683 8 C s 242 -4.352482 9 C s
184 -4.255742 7 C s 99 -3.431864 4 C py
273 2.779838 10 N py 126 2.709215 5 C s
187 2.712801 7 C pz 185 2.633736 7 C px
Vector 234 Occ=0.000000D+00 E= 2.163815D+00
MO Center= 1.8D-01, 6.6D-02, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.036966 10 N s 184 -4.361030 7 C s
209 -4.321761 8 C s 201 4.252966 7 C dyy
238 4.093173 9 C s 114 -3.941879 4 C dyy
130 3.784574 5 C s 144 3.360961 5 C dyz
141 3.168122 5 C dxy 258 2.988578 9 C dxz
Vector 235 Occ=0.000000D+00 E= 2.186577D+00
MO Center= -2.6D-01, 6.5D-01, -3.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.144852 9 C s 39 -4.974316 2 N s
99 4.256453 4 C py 271 3.617833 10 N s
155 -3.413547 6 C s 130 -3.357473 5 C s
201 2.865744 7 C dyy 129 2.731534 5 C pz
159 2.715295 6 C s 100 -2.655794 4 C pz
Vector 236 Occ=0.000000D+00 E= 2.210639D+00
MO Center= -1.7D+00, 4.2D-01, -1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.046124 1 O dxy 83 -1.042980 3 O dxy
86 0.993942 3 O dyz 28 -0.968042 1 O dyz
58 0.920524 2 N dzz 53 -0.914177 2 N dxx
102 0.676481 4 C px 44 -0.647293 2 N px
40 0.630686 2 N px 104 -0.631849 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.236532D+00
MO Center= 8.8D-01, -1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.206105 8 C dxy 286 1.211081 10 N dxy
231 -1.065984 8 C dyz 289 -1.071119 10 N dyz
198 0.887469 7 C dxx 203 -0.811383 7 C dzz
314 -0.630589 11 O dxx 290 0.607840 10 N dzz
260 0.561032 9 C dyz 257 -0.557321 9 C dxy
Vector 238 Occ=0.000000D+00 E= 2.245573D+00
MO Center= 1.2D+00, -5.3D-01, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.794208 10 N s 215 4.975861 8 C py
372 -4.387952 14 O s 213 -3.054039 8 C s
322 2.976041 12 H s 321 -2.871681 12 H s
185 2.350139 7 C px 187 2.358661 7 C pz
242 2.306881 9 C s 245 2.242267 9 C pz
Vector 239 Occ=0.000000D+00 E= 2.295579D+00
MO Center= -3.1D-01, 3.6D-01, -3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.767533 16 H s 113 7.107382 4 C dxz
259 -6.733783 9 C dyy 257 -5.795700 9 C dxy
43 5.412124 2 N s 260 -5.043622 9 C dyz
184 -4.952695 7 C s 116 4.873996 4 C dzz
242 4.542344 9 C s 97 -4.402193 4 C s
Vector 240 Occ=0.000000D+00 E= 2.351326D+00
MO Center= -2.8D-01, -8.4D-01, -2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.236049 2 N dxy 57 -1.175491 2 N dyz
354 0.862438 13 O dxy 357 -0.851708 13 O dyz
285 0.833847 10 N dxx 289 -0.809432 10 N dyz
290 -0.774504 10 N dzz 286 0.705727 10 N dxy
86 -0.640836 3 O dyz 83 0.612221 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.372536D+00
MO Center= 2.3D-02, 3.2D-01, -6.5D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.260468 2 N s 271 -5.281562 10 N s
231 -3.823323 8 C dyz 399 3.265046 16 H s
228 -3.159645 8 C dxy 200 -3.140433 7 C dxz
230 2.928531 8 C dyy 273 -2.802929 10 N py
126 -2.601384 5 C s 257 -2.533893 9 C dxy
Vector 242 Occ=0.000000D+00 E= 2.396930D+00
MO Center= -5.6D-01, -2.9D-01, -5.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.476620 2 N dxy 57 -1.383139 2 N dyz
112 -1.040860 4 C dxy 115 0.982396 4 C dyz
199 0.808315 7 C dxy 202 -0.795095 7 C dyz
285 -0.794132 10 N dxx 290 0.758852 10 N dzz
25 0.721089 1 O dxy 354 -0.701829 13 O dxy
Vector 243 Occ=0.000000D+00 E= 2.440211D+00
MO Center= 1.2D+00, -7.0D-01, 1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.776595 10 N s 368 -4.880579 14 O s
184 4.411861 7 C s 39 4.109733 2 N s
275 3.740702 10 N s 288 -3.570185 10 N dyy
242 -3.500976 9 C s 304 -3.494129 11 O s
155 3.424385 6 C s 230 3.416801 8 C dyy
Vector 244 Occ=0.000000D+00 E= 2.482267D+00
MO Center= -3.0D-02, 2.5D-01, -5.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.288826 14 O s 39 -5.323658 2 N s
43 -3.488814 2 N s 122 3.202285 5 C s
186 3.095559 7 C py 114 -2.996038 4 C dyy
200 -2.969861 7 C dxz 230 2.934876 8 C dyy
216 2.896393 8 C pz 214 2.798690 8 C px
Vector 245 Occ=0.000000D+00 E= 2.552227D+00
MO Center= 1.2D+00, -9.0D-02, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.949762 11 O s 213 3.373492 8 C s
231 3.242420 8 C dyz 372 -3.142325 14 O s
228 3.067662 8 C dxy 39 2.916017 2 N s
321 -2.676027 12 H s 130 -2.658557 5 C s
260 2.589878 9 C dyz 215 2.525804 8 C py
Vector 246 Occ=0.000000D+00 E= 2.606713D+00
MO Center= 9.2D-01, -2.7D-01, 1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 9.870834 14 O s 271 4.430206 10 N s
39 4.132904 2 N s 321 -4.011642 12 H s
97 3.534330 4 C s 244 -3.394570 9 C py
201 -3.125826 7 C dyy 300 -3.070785 11 O s
180 -2.905406 7 C s 187 -2.404272 7 C pz
Vector 247 Occ=0.000000D+00 E= 2.618473D+00
MO Center= 3.4D-01, -3.3D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.699873 14 O s 300 5.202151 11 O s
275 4.774828 10 N s 10 4.350440 1 O s
39 -3.453788 2 N s 155 -3.137735 6 C s
201 -2.945344 7 C dyy 271 -2.937806 10 N s
339 2.756518 13 O s 180 -2.726341 7 C s
Vector 248 Occ=0.000000D+00 E= 2.641257D+00
MO Center= -1.0D+00, 5.9D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.989685 2 N s 68 -6.114994 3 O s
10 -5.682960 1 O s 43 -5.279365 2 N s
300 4.535967 11 O s 271 -3.553847 10 N s
70 -3.042660 3 O py 275 2.942495 10 N s
12 2.867954 1 O py 242 2.458083 9 C s
Vector 249 Occ=0.000000D+00 E= 2.664196D+00
MO Center= 3.2D-01, -1.6D+00, 4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.199814 13 O s 273 4.686094 10 N py
242 -4.596712 9 C s 216 -4.376453 8 C pz
214 -4.146998 8 C px 341 3.659994 13 O py
272 3.361139 10 N px 300 -3.169108 11 O s
274 3.132205 10 N pz 322 3.130647 12 H s
Vector 250 Occ=0.000000D+00 E= 2.670051D+00
MO Center= -9.4D-01, 8.6D-02, -1.0D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.613369 2 N py 68 7.404506 3 O s
10 -6.554760 1 O s 99 -6.569111 4 C py
242 -4.367359 9 C s 215 3.979781 8 C py
275 3.473076 10 N s 130 -3.390103 5 C s
300 3.275175 11 O s 372 -2.988821 14 O s
Vector 251 Occ=0.000000D+00 E= 2.724857D+00
MO Center= -4.7D-02, -6.4D-01, 1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.459380 9 C s 339 -7.077445 13 O s
300 6.481886 11 O s 184 -5.918883 7 C s
214 5.632006 8 C px 216 5.542805 8 C pz
272 -5.316623 10 N px 274 -5.307832 10 N pz
215 4.700361 8 C py 41 -4.245420 2 N py
Vector 252 Occ=0.000000D+00 E= 2.740936D+00
MO Center= 1.4D-01, 5.9D-01, 9.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.484374 9 C px 210 0.476970 8 C px
181 0.453171 7 C px 94 0.440290 4 C px
183 -0.428806 7 C pz 212 -0.419331 8 C pz
235 -0.407979 9 C px 96 -0.401923 4 C pz
206 -0.402175 8 C px 241 -0.402938 9 C pz
Vector 253 Occ=0.000000D+00 E= 2.759974D+00
MO Center= -1.9D-01, 4.5D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.404106 10 N s 41 -4.042015 2 N py
115 -3.976663 4 C dyz 112 -3.790249 4 C dxy
68 -3.638741 3 O s 399 3.469473 16 H s
10 2.903555 1 O s 130 -2.787195 5 C s
343 -2.670793 13 O s 188 2.623412 7 C s
Vector 254 Occ=0.000000D+00 E= 2.841243D+00
MO Center= -1.6D+00, 3.8D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.456822 2 N s 39 4.944928 2 N s
213 4.517970 8 C s 126 -4.067775 5 C s
114 -3.695528 4 C dyy 14 -3.558713 1 O s
72 -3.414852 3 O s 155 3.345987 6 C s
245 -3.112194 9 C pz 271 -3.053562 10 N s
Vector 255 Occ=0.000000D+00 E= 2.877170D+00
MO Center= 1.2D+00, -1.2D+00, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.561090 14 O s 271 -7.560052 10 N s
242 5.127152 9 C s 155 -4.923158 6 C s
275 -4.927428 10 N s 184 3.834689 7 C s
321 -3.715568 12 H s 304 3.573361 11 O s
186 3.540114 7 C py 97 -3.354674 4 C s
Vector 256 Occ=0.000000D+00 E= 2.879512D+00
MO Center= 4.1D-01, -2.4D-01, 4.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.193123 9 C s 322 2.771412 12 H s
399 -2.573521 16 H s 126 -2.540423 5 C s
159 2.446035 6 C s 259 2.374424 9 C dyy
257 2.331858 9 C dxy 115 2.275025 4 C dyz
228 2.259006 8 C dxy 271 -2.262198 10 N s
Vector 257 Occ=0.000000D+00 E= 2.953125D+00
MO Center= -1.6D-01, 1.8D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.872234 4 C px 210 -0.869444 8 C px
96 -0.821584 4 C pz 212 0.818524 8 C pz
90 -0.618274 4 C px 206 0.612914 8 C px
92 0.581716 4 C pz 208 -0.576200 8 C pz
123 0.416756 5 C px 125 -0.388738 5 C pz
Vector 258 Occ=0.000000D+00 E= 2.953938D+00
MO Center= -1.6D-01, 1.4D+00, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.966661 5 C px 125 -0.909897 5 C pz
119 -0.714040 5 C px 121 0.672010 5 C pz
112 -0.562689 4 C dxy 115 0.519539 4 C dyz
94 -0.470468 4 C px 181 -0.447465 7 C px
96 0.441508 4 C pz 183 0.422188 7 C pz
Vector 259 Occ=0.000000D+00 E= 2.982575D+00
MO Center= 5.6D-01, 3.0D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.964954 7 C px 183 -0.912152 7 C pz
239 -0.699824 9 C px 177 -0.680226 7 C px
241 0.655453 9 C pz 179 0.640762 7 C pz
235 0.490407 9 C px 237 -0.461637 9 C pz
227 -0.425852 8 C dxx 232 0.415307 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.993502D+00
MO Center= 2.3D-01, 6.7D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.805089 6 C px 154 -0.757160 6 C pz
239 0.659602 9 C px 210 -0.634199 8 C px
241 -0.620462 9 C pz 148 -0.596601 6 C px
212 0.595228 8 C pz 150 0.561759 6 C pz
94 -0.466798 4 C px 235 -0.460591 9 C px
Vector 261 Occ=0.000000D+00 E= 3.030666D+00
MO Center= 1.6D+00, -4.1D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.514282 10 N s 322 -3.345266 12 H s
184 2.896999 7 C s 300 -2.701646 11 O s
368 2.436417 14 O s 219 2.282879 8 C py
159 -2.267225 6 C s 321 2.017960 12 H s
339 1.804716 13 O s 220 -1.647109 8 C pz
Vector 262 Occ=0.000000D+00 E= 3.133840D+00
MO Center= -3.7D-01, 9.6D-01, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.442500 8 C s 126 5.339057 5 C s
389 4.940955 15 H s 215 4.289633 8 C py
242 -4.249936 9 C s 244 -4.153014 9 C py
399 -4.145582 16 H s 128 -3.945389 5 C py
343 3.761807 13 O s 14 -3.330804 1 O s
Vector 263 Occ=0.000000D+00 E= 3.166435D+00
MO Center= 2.2D-01, 6.1D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.723955 2 N py 72 3.736868 3 O s
213 2.772320 8 C s 242 -2.760903 9 C s
14 -2.222190 1 O s 343 -1.976302 13 O s
249 -1.937054 9 C pz 278 -1.760425 10 N pz
276 -1.744265 10 N px 43 -1.711697 2 N s
Vector 264 Occ=0.000000D+00 E= 3.200675D+00
MO Center= 8.3D-02, 6.7D-01, 2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.597467 9 C dxy 260 -0.584911 9 C dyz
181 0.553873 7 C px 152 -0.547464 6 C px
218 -0.533543 8 C px 102 -0.523134 4 C px
183 -0.523179 7 C pz 154 0.517905 6 C pz
123 0.506206 5 C px 220 0.501498 8 C pz
Vector 265 Occ=0.000000D+00 E= 3.216759D+00
MO Center= 1.1D-01, 6.0D-01, 6.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.550360 4 C dxy 109 -0.520277 4 C dyz
193 0.507831 7 C dxy 196 -0.471880 7 C dyz
112 -0.464800 4 C dxy 115 0.428560 4 C dyz
255 -0.409739 9 C dzz 250 0.384378 9 C dxx
221 -0.374940 8 C dxx 226 0.363385 8 C dzz
Vector 266 Occ=0.000000D+00 E= 3.264234D+00
MO Center= 2.5D-01, 8.9D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.551765 6 C px 154 -0.510776 6 C pz
98 -0.414156 4 C px 164 0.398109 6 C dxy
254 0.398008 9 C dyz 167 -0.391915 6 C dyz
148 -0.388122 6 C px 135 0.379478 5 C dxy
170 -0.367986 6 C dxy 150 0.358721 6 C pz
Vector 267 Occ=0.000000D+00 E= 3.266387D+00
MO Center= -3.7D-01, 3.1D-01, -4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.478000 9 C s 213 -6.601142 8 C s
126 6.232145 5 C s 97 -5.860101 4 C s
43 5.396463 2 N s 184 5.310319 7 C s
72 -3.754360 3 O s 343 -3.459112 13 O s
244 3.404321 9 C py 215 -3.081090 8 C py
Vector 268 Occ=0.000000D+00 E= 3.317898D+00
MO Center= 6.8D-01, -1.2D+00, 8.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.918605 10 N s 304 -8.064960 11 O s
300 7.059273 11 O s 213 5.608070 8 C s
72 4.795244 3 O s 159 -4.672656 6 C s
339 4.469496 13 O s 68 -3.829534 3 O s
368 -3.825690 14 O s 242 -3.491014 9 C s
Vector 269 Occ=0.000000D+00 E= 3.360548D+00
MO Center= -1.8D-01, -3.0D-02, -1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.506512 2 N s 242 -9.997545 9 C s
14 -7.062885 1 O s 343 6.532729 13 O s
213 6.185321 8 C s 368 -5.759231 14 O s
97 5.508893 4 C s 10 4.685668 1 O s
68 4.661888 3 O s 159 4.634671 6 C s
Vector 270 Occ=0.000000D+00 E= 3.383052D+00
MO Center= -1.4D+00, 7.9D-01, -1.6D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.534837 1 O s 72 -10.103447 3 O s
10 -10.026153 1 O s 45 -8.801234 2 N py
68 8.021214 3 O s 242 -4.027563 9 C s
213 3.973104 8 C s 368 -3.783694 14 O s
99 -2.899837 4 C py 126 2.795209 5 C s
Vector 271 Occ=0.000000D+00 E= 3.394239D+00
MO Center= 1.1D+00, -1.1D+00, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.222502 11 O s 300 -12.106497 11 O s
343 -9.906994 13 O s 339 7.140333 13 O s
278 -7.048130 10 N pz 276 -6.968353 10 N px
14 -5.536489 1 O s 72 5.348870 3 O s
368 -5.346909 14 O s 45 5.135862 2 N py
Vector 272 Occ=0.000000D+00 E= 3.412102D+00
MO Center= -5.3D-01, -3.4D-01, -5.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.908014 3 O s 43 7.695624 2 N s
343 -7.348768 13 O s 68 6.269784 3 O s
339 5.622369 13 O s 275 4.737897 10 N s
97 4.414275 4 C s 368 4.047013 14 O s
188 3.427618 7 C s 45 -2.908098 2 N py
Vector 273 Occ=0.000000D+00 E= 3.422935D+00
MO Center= -2.1D-01, 1.9D-01, -2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.337149 9 C s 343 7.097998 13 O s
159 6.589058 6 C s 339 -6.282223 13 O s
130 -6.086630 5 C s 275 -5.734225 10 N s
101 -4.307542 4 C s 190 3.503377 7 C py
131 -3.449186 5 C px 133 -3.465751 5 C pz
Vector 274 Occ=0.000000D+00 E= 3.437513D+00
MO Center= -5.6D-02, 5.6D-01, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.574805 9 C s 130 3.855407 5 C s
39 -3.613609 2 N s 159 -3.553242 6 C s
133 3.441997 5 C pz 131 3.292333 5 C px
188 -3.241434 7 C s 97 -3.148501 4 C s
101 2.850602 4 C s 343 2.780297 13 O s
Vector 275 Occ=0.000000D+00 E= 3.441771D+00
MO Center= -1.6D-01, 6.8D-01, -2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.737926 9 C dxy 112 0.731361 4 C dxy
254 -0.730651 9 C dyz 115 -0.605214 4 C dyz
135 0.606573 5 C dxy 260 0.541375 9 C dyz
257 -0.533876 9 C dxy 138 -0.512575 5 C dyz
106 -0.497811 4 C dxy 140 0.449742 5 C dxx
Vector 276 Occ=0.000000D+00 E= 3.461197D+00
MO Center= -9.5D-02, 7.0D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.286989 4 C s 43 -4.481245 2 N s
126 -4.339848 5 C s 242 -3.944094 9 C s
159 -3.859463 6 C s 130 3.627309 5 C s
72 3.221914 3 O s 93 -3.200313 4 C s
389 -3.057710 15 H s 101 3.001662 4 C s
Vector 277 Occ=0.000000D+00 E= 3.475240D+00
MO Center= 3.1D-01, 8.7D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.779738 7 C dxy 196 -0.731621 7 C dyz
199 -0.661104 7 C dxy 202 0.614030 7 C dyz
167 0.526326 6 C dyz 164 -0.519129 6 C dxy
214 -0.479194 8 C px 243 0.481576 9 C px
216 0.453139 8 C pz 245 -0.440464 9 C pz
Vector 278 Occ=0.000000D+00 E= 3.498250D+00
MO Center= 3.8D-01, 6.0D-01, 3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.073662 2 N s 97 -0.843064 4 C s
133 -0.623586 5 C pz 187 -0.623438 7 C pz
368 0.602496 14 O s 104 0.598987 4 C pz
130 -0.592771 5 C s 159 0.583405 6 C s
14 -0.546068 1 O s 197 0.544779 7 C dzz
Vector 279 Occ=0.000000D+00 E= 3.499993D+00
MO Center= 5.9D-03, 9.0D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.810112 2 N s 97 -5.985821 4 C s
368 4.425784 14 O s 130 -4.125634 5 C s
159 3.991794 6 C s 14 -3.881609 1 O s
10 3.641188 1 O s 133 -3.462338 5 C pz
242 3.470232 9 C s 131 -3.375272 5 C px
Vector 280 Occ=0.000000D+00 E= 3.531204D+00
MO Center= 3.0D-01, 3.0D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.073136 9 C s 155 -7.563470 6 C s
275 -5.826664 10 N s 368 4.234747 14 O s
339 -3.939281 13 O s 99 3.118446 4 C py
151 2.812644 6 C s 229 2.803286 8 C dxz
216 2.784703 8 C pz 304 2.787571 11 O s
Vector 281 Occ=0.000000D+00 E= 3.532416D+00
MO Center= 1.8D-01, 7.5D-01, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.669930 5 C dxy 138 -0.647144 5 C dyz
141 -0.490665 5 C dxy 192 -0.470189 7 C dxx
144 0.463816 5 C dyz 98 -0.460877 4 C px
214 0.450770 8 C px 222 0.444855 8 C dxy
199 0.442262 7 C dxy 197 0.438399 7 C dzz
Vector 282 Occ=0.000000D+00 E= 3.594523D+00
MO Center= -9.5D-02, 2.0D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.293062 9 C s 97 -7.855553 4 C s
213 -4.973276 8 C s 244 4.180200 9 C py
155 -3.453140 6 C s 238 -3.450902 9 C s
100 -3.425031 4 C pz 98 -3.051819 4 C px
126 2.883083 5 C s 72 2.430993 3 O s
Vector 283 Occ=0.000000D+00 E= 3.618177D+00
MO Center= 1.7D-01, 9.2D-01, 9.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.885991 5 C s 213 -4.849720 8 C s
275 4.085784 10 N s 130 -3.831248 5 C s
271 3.292884 10 N s 43 -3.110790 2 N s
304 -3.054368 11 O s 188 3.025790 7 C s
372 -2.824360 14 O s 162 -2.736783 6 C pz
Vector 284 Occ=0.000000D+00 E= 3.631226D+00
MO Center= 4.8D-01, 8.3D-01, 4.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.341282 6 C s 368 4.106329 14 O s
215 -3.644813 8 C py 213 -3.522122 8 C s
186 -3.346211 7 C py 130 -2.852863 5 C s
126 -2.701866 5 C s 129 -2.681903 5 C pz
14 -2.522468 1 O s 159 2.410886 6 C s
Vector 285 Occ=0.000000D+00 E= 3.660207D+00
MO Center= 5.6D-02, 3.0D-01, 3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.742167 4 C dxy 112 -0.735922 4 C dxy
115 0.726377 4 C dyz 109 -0.704107 4 C dyz
227 -0.653798 8 C dxx 232 0.634905 8 C dzz
221 0.593962 8 C dxx 226 -0.567657 8 C dzz
245 0.532800 9 C pz 199 -0.498465 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.667718D+00
MO Center= -2.7D-01, 6.4D-01, -3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.645901 5 C s 99 -7.117068 4 C py
213 -5.793376 8 C s 245 4.654772 9 C pz
243 4.441210 9 C px 41 3.807285 2 N py
39 -3.720192 2 N s 216 3.230017 8 C pz
214 3.050803 8 C px 98 -2.986542 4 C px
Vector 287 Occ=0.000000D+00 E= 3.683800D+00
MO Center= 1.1D-01, 4.9D-01, 7.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.064965 4 C py 126 -4.844691 5 C s
184 4.698139 7 C s 186 -4.089286 7 C py
215 -3.739255 8 C py 214 -3.264480 8 C px
216 -3.114882 8 C pz 128 2.689121 5 C py
155 2.675859 6 C s 10 2.397041 1 O s
Vector 288 Occ=0.000000D+00 E= 3.705551D+00
MO Center= 7.4D-01, 4.2D-01, 7.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.422963 7 C s 275 -6.299629 10 N s
213 4.664855 8 C s 97 -4.060532 4 C s
159 4.012252 6 C s 214 -3.865784 8 C px
216 -3.765539 8 C pz 304 3.635999 11 O s
300 -3.582269 11 O s 43 3.425287 2 N s
Vector 289 Occ=0.000000D+00 E= 3.705956D+00
MO Center= 2.9D-01, 9.0D-01, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.839677 6 C dxy 167 -0.730645 6 C dyz
170 -0.685532 6 C dxy 199 -0.632108 7 C dxy
193 0.620573 7 C dxy 112 -0.594364 4 C dxy
115 0.594912 4 C dyz 109 -0.550316 4 C dyz
106 0.547224 4 C dxy 173 0.547950 6 C dyz
Vector 290 Occ=0.000000D+00 E= 3.717931D+00
MO Center= 3.7D-01, 3.0D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.407587 8 C dxy 231 -1.221927 8 C dyz
222 -1.029747 8 C dxy 225 0.921493 8 C dyz
198 0.676506 7 C dxx 203 -0.628810 7 C dzz
141 -0.453951 5 C dxy 192 -0.449148 7 C dxx
276 -0.443317 10 N px 278 0.439184 10 N pz
Vector 291 Occ=0.000000D+00 E= 3.730929D+00
MO Center= -5.9D-02, 8.4D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.830608 9 C dxy 260 -0.710331 9 C dyz
251 -0.600625 9 C dxy 116 0.595838 4 C dzz
111 -0.569147 4 C dxx 254 0.525520 9 C dyz
163 0.494338 6 C dxx 110 -0.491860 4 C dzz
98 -0.466949 4 C px 105 0.467821 4 C dxx
Vector 292 Occ=0.000000D+00 E= 3.758505D+00
MO Center= 5.1D-01, 6.6D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.972468 4 C s 155 13.344791 6 C s
242 -12.747185 9 C s 126 -12.621003 5 C s
184 -12.390886 7 C s 213 11.547020 8 C s
244 -8.242468 9 C py 215 7.412419 8 C py
100 5.056847 4 C pz 98 4.593685 4 C px
Vector 293 Occ=0.000000D+00 E= 3.760949D+00
MO Center= -5.5D-02, 6.3D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.781403 6 C dyz 116 -0.751190 4 C dzz
170 -0.735104 6 C dxy 111 0.723461 4 C dxx
141 0.725332 5 C dxy 257 -0.716324 9 C dxy
231 -0.660422 8 C dyz 127 -0.644114 5 C px
158 -0.622518 6 C pz 260 0.608702 9 C dyz
Vector 294 Occ=0.000000D+00 E= 3.811633D+00
MO Center= 5.2D-02, 6.2D-01, -3.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.445481 4 C s 126 -7.469996 5 C s
155 5.350625 6 C s 128 4.414350 5 C py
242 -3.172775 9 C s 98 2.935207 4 C px
100 2.922869 4 C pz 186 -2.819375 7 C py
157 -2.561931 6 C py 244 -2.255826 9 C py
Vector 295 Occ=0.000000D+00 E= 3.861031D+00
MO Center= 6.4D-01, 1.3D+00, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.622867 6 C s 184 -14.991378 7 C s
213 10.691781 8 C s 126 -9.202443 5 C s
215 6.813298 8 C py 97 5.808047 4 C s
242 -5.645590 9 C s 187 5.350950 7 C pz
185 5.160472 7 C px 157 -4.455498 6 C py
Vector 296 Occ=0.000000D+00 E= 3.867965D+00
MO Center= 9.1D-02, 4.8D-01, 4.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.767008 9 C s 399 -3.372290 16 H s
126 -3.256468 5 C s 184 -3.139319 7 C s
112 -2.679984 4 C dxy 115 -2.646996 4 C dyz
258 2.636798 9 C dxz 99 2.353116 4 C py
41 -2.327452 2 N py 10 2.315421 1 O s
Vector 297 Occ=0.000000D+00 E= 3.872192D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.165008 4 C dxy 115 -0.846511 4 C dyz
199 -0.828947 7 C dxy 202 0.733905 7 C dyz
174 -0.720333 6 C dzz 140 0.692595 5 C dxx
256 -0.621538 9 C dxx 106 -0.601782 4 C dxy
145 -0.587004 5 C dzz 227 -0.585952 8 C dxx
Vector 298 Occ=0.000000D+00 E= 3.902820D+00
MO Center= 1.9D-01, -8.9D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.958385 10 N px 270 -0.900574 10 N pz
264 -0.718395 10 N px 218 -0.689263 8 C px
266 0.675001 10 N pz 220 0.645948 8 C pz
276 0.622097 10 N px 36 -0.616299 2 N px
38 0.578349 2 N pz 278 -0.579767 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.913984D+00
MO Center= 7.6D-02, 6.6D-01, 1.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.298608 9 C s 213 -5.396947 8 C s
155 -4.947066 6 C s 97 -4.312733 4 C s
184 3.537218 7 C s 99 3.189083 4 C py
144 -2.581112 5 C dyz 141 -2.399929 5 C dxy
186 2.352736 7 C py 202 -2.310674 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.928676D+00
MO Center= -8.7D-01, 2.7D-01, -9.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.989154 2 N px 38 -0.927923 2 N pz
32 -0.728038 2 N px 260 0.708657 9 C dyz
257 -0.687404 9 C dxy 34 0.683757 2 N pz
102 -0.658476 4 C px 104 0.624169 4 C pz
100 -0.602419 4 C pz 98 0.595069 4 C px
Vector 301 Occ=0.000000D+00 E= 3.964326D+00
MO Center= 4.0D-01, 5.3D-01, 3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.041755 8 C s 97 -2.501254 4 C s
201 -2.327195 7 C dyy 184 -2.167178 7 C s
43 1.985018 2 N s 122 1.943358 5 C s
142 1.858674 5 C dxz 180 -1.766318 7 C s
258 1.690659 9 C dxz 215 1.617453 8 C py
Vector 302 Occ=0.000000D+00 E= 3.978315D+00
MO Center= 1.8D+00, -1.8D-02, 1.9D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.962133 7 C dxy 202 -0.925461 7 C dyz
324 -0.814353 12 H px 218 -0.790591 8 C px
326 0.768212 12 H pz 220 0.744714 8 C pz
189 0.596645 7 C px 191 -0.570164 7 C pz
327 0.534751 12 H px 231 -0.523723 8 C dyz
Vector 303 Occ=0.000000D+00 E= 4.058533D+00
MO Center= 7.2D-02, 8.2D-01, -2.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.555736 7 C s 213 -3.682612 8 C s
115 -3.219785 4 C dyz 242 3.015644 9 C s
155 -2.930386 6 C s 142 -2.779153 5 C dxz
112 -2.721094 4 C dxy 202 -2.482180 7 C dyz
97 -2.366636 4 C s 114 2.249282 4 C dyy
Vector 304 Occ=0.000000D+00 E= 4.110193D+00
MO Center= -7.1D-01, -1.3D+00, -6.4D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.838075 16 H px 404 -0.786722 16 H pz
405 -0.764378 16 H px 407 0.718086 16 H pz
257 -0.673634 9 C dxy 260 0.668984 9 C dyz
254 -0.587638 9 C dyz 251 0.583259 9 C dxy
218 -0.355565 8 C px 220 0.326453 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.127068D+00
MO Center= -5.5D-01, 2.6D+00, -8.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.857325 15 H px 394 -0.783139 15 H pz
395 -0.741687 15 H px 397 0.678486 15 H pz
135 -0.542831 5 C dxy 144 -0.537959 5 C dyz
127 0.498416 5 C px 213 -0.488639 8 C s
126 0.463394 5 C s 138 0.461177 5 C dyz
Vector 306 Occ=0.000000D+00 E= 4.129140D+00
MO Center= -8.8D-02, 4.4D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.451606 8 C s 97 8.329129 4 C s
126 -7.973778 5 C s 155 6.991974 6 C s
184 -6.462117 7 C s 242 -6.266025 9 C s
257 -3.996098 9 C dxy 201 3.902300 7 C dyy
209 -3.770587 8 C s 114 -3.710933 4 C dyy
Vector 307 Occ=0.000000D+00 E= 4.200505D+00
MO Center= 3.5D-01, 4.1D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.023866 9 C s 213 -5.771779 8 C s
216 3.423794 8 C pz 260 -3.307397 9 C dyz
214 3.227070 8 C px 257 -3.242942 9 C dxy
399 3.123123 16 H s 126 -3.094101 5 C s
339 -2.853314 13 O s 122 2.463882 5 C s
Vector 308 Occ=0.000000D+00 E= 4.216805D+00
MO Center= 1.5D-02, 7.7D-02, 9.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.810421 8 C s 184 5.590300 7 C s
231 3.000144 8 C dyz 126 -2.819883 5 C s
186 -2.518062 7 C py 228 2.496597 8 C dxy
113 2.362836 4 C dxz 214 -2.214262 8 C px
216 -2.167152 8 C pz 273 2.067901 10 N py
Vector 309 Occ=0.000000D+00 E= 4.227338D+00
MO Center= 8.2D-02, 1.1D+00, -1.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.959757 9 C s 389 -5.145723 15 H s
97 -4.522447 4 C s 99 4.002321 4 C py
144 -3.971406 5 C dyz 143 3.600886 5 C dyy
141 -3.205574 5 C dxy 122 2.859942 5 C s
126 -2.745179 5 C s 113 -2.511253 4 C dxz
Vector 310 Occ=0.000000D+00 E= 4.302214D+00
MO Center= 4.8D-01, 4.4D-01, 4.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.128247 9 C s 399 5.227240 16 H s
238 -5.011727 9 C s 155 -4.761430 6 C s
259 -4.645525 9 C dyy 151 3.326131 6 C s
122 -3.300604 5 C s 97 -2.979407 4 C s
201 -2.850723 7 C dyy 113 2.797398 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.340830D+00
MO Center= 8.8D-02, 9.3D-02, 8.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.637123 8 C s 155 -4.794428 6 C s
271 -2.675056 10 N s 99 2.661517 4 C py
245 -2.244895 9 C pz 126 2.035675 5 C s
243 -1.951852 9 C px 244 1.738767 9 C py
275 -1.738283 10 N s 127 1.659715 5 C px
Vector 312 Occ=0.000000D+00 E= 4.357834D+00
MO Center= -4.5D-01, 1.0D+00, -5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.902627 4 C s 242 -5.464373 9 C s
184 3.669581 7 C s 155 -3.160741 6 C s
126 -2.760723 5 C s 201 -2.141819 7 C dyy
151 1.703806 6 C s 93 -1.665918 4 C s
128 1.656647 5 C py 180 -1.661568 7 C s
Vector 313 Occ=0.000000D+00 E= 4.383983D+00
MO Center= 1.0D+00, -4.6D-02, 1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.791881 16 H s 238 3.589073 9 C s
259 3.477377 9 C dyy 322 3.161759 12 H s
275 2.882173 10 N s 180 2.853399 7 C s
372 -2.518835 14 O s 304 -2.439716 11 O s
184 -2.254825 7 C s 201 2.171149 7 C dyy
Vector 314 Occ=0.000000D+00 E= 4.403669D+00
MO Center= 3.8D-01, 3.2D-02, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.569282 9 C s 97 -3.126236 4 C s
155 3.107279 6 C s 213 -3.103552 8 C s
99 2.992715 4 C py 186 -2.862526 7 C py
126 -2.272309 5 C s 231 -2.147543 8 C dyz
228 -1.774378 8 C dxy 244 1.765907 9 C py
Vector 315 Occ=0.000000D+00 E= 4.456325D+00
MO Center= 7.2D-01, 4.8D-01, 7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.722762 5 C s 97 4.411566 4 C s
155 3.685043 6 C s 114 -2.760267 4 C dyy
184 -2.455227 7 C s 151 -2.000282 6 C s
244 -1.836234 9 C py 113 1.764757 4 C dxz
202 -1.690361 7 C dyz 199 -1.530207 7 C dxy
Vector 316 Occ=0.000000D+00 E= 4.511750D+00
MO Center= 7.2D-01, 3.5D-01, 7.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.621258 4 C s 213 -3.177914 8 C s
368 2.820019 14 O s 114 -2.740775 4 C dyy
159 -2.547161 6 C s 130 2.430778 5 C s
187 -2.172667 7 C pz 185 -2.140955 7 C px
113 2.085569 4 C dxz 128 1.924260 5 C py
Vector 317 Occ=0.000000D+00 E= 4.551005D+00
MO Center= -4.1D-02, -4.2D-02, -4.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.533078 5 C s 159 -3.362499 6 C s
155 3.022917 6 C s 101 2.501971 4 C s
133 2.408521 5 C pz 188 -2.363900 7 C s
190 -2.366350 7 C py 131 2.291853 5 C px
103 2.163884 4 C py 304 2.068387 11 O s
Vector 318 Occ=0.000000D+00 E= 4.601978D+00
MO Center= -7.4D-01, 3.8D-01, -8.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.049373 4 C py 215 -4.959166 8 C py
244 4.634523 9 C py 186 -4.384115 7 C py
242 4.194592 9 C s 97 -3.551574 4 C s
245 -3.346592 9 C pz 213 -2.875090 8 C s
243 -2.724415 9 C px 127 2.648281 5 C px
Vector 319 Occ=0.000000D+00 E= 4.633254D+00
MO Center= 2.2D-01, -2.6D-01, 2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.543854 8 C s 99 5.330070 4 C py
231 -5.259930 8 C dyz 260 -5.100282 9 C dyz
257 -5.034379 9 C dxy 228 -4.925261 8 C dxy
126 -4.244363 5 C s 114 -4.135756 4 C dyy
186 -4.017683 7 C py 245 -4.018086 9 C pz
Vector 320 Occ=0.000000D+00 E= 4.762053D+00
MO Center= 1.2D-01, 3.2D-01, 9.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.310794 7 C s 97 -3.030138 4 C s
126 -2.981308 5 C s 389 2.796585 15 H s
368 -2.524429 14 O s 200 2.355122 7 C dxz
93 2.073841 4 C s 143 -1.857533 5 C dyy
130 -1.834294 5 C s 242 -1.818019 9 C s
Vector 321 Occ=0.000000D+00 E= 4.833979D+00
MO Center= -2.7D-01, -2.4D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.742082 16 H s 259 -4.119418 9 C dyy
242 -3.105943 9 C s 230 2.905824 8 C dyy
257 -2.899978 9 C dxy 238 -2.632082 9 C s
209 2.578591 8 C s 93 2.441226 4 C s
260 -2.301735 9 C dyz 113 2.259598 4 C dxz
Vector 322 Occ=0.000000D+00 E= 4.856097D+00
MO Center= -3.1D-01, 4.1D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.037694 6 C s 242 -3.639525 9 C s
389 -3.346688 15 H s 271 3.068754 10 N s
151 -2.250027 6 C s 39 2.218647 2 N s
143 1.960272 5 C dyy 144 -1.960103 5 C dyz
184 -1.951483 7 C s 238 1.843803 9 C s
Vector 323 Occ=0.000000D+00 E= 4.934744D+00
MO Center= 4.5D-01, -1.3D+00, 6.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.831285 10 N dxx 284 -0.785383 10 N dzz
285 -0.784884 10 N dxx 290 0.734866 10 N dzz
283 -0.550695 10 N dyz 289 0.545624 10 N dyz
48 0.495521 2 N dxy 54 -0.461940 2 N dxy
227 0.459352 8 C dxx 286 -0.432803 10 N dxy
Vector 324 Occ=0.000000D+00 E= 4.942105D+00
MO Center= -2.2D-01, -1.7D-01, -2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.833296 2 N s 271 -3.772994 10 N s
213 2.463574 8 C s 273 -1.960735 10 N py
126 -1.801284 5 C s 230 1.606569 8 C dyy
114 -1.371112 4 C dyy 231 -1.347945 8 C dyz
97 -1.336329 4 C s 300 1.337284 11 O s
Vector 325 Occ=0.000000D+00 E= 4.945724D+00
MO Center= -1.1D+00, 3.9D-02, -1.2D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.220335 2 N dxy 54 -1.180774 2 N dxy
51 -1.122734 2 N dyz 57 1.088768 2 N dyz
112 0.789592 4 C dxy 115 -0.751972 4 C dyz
280 -0.638992 10 N dxy 283 0.637214 10 N dyz
289 -0.569058 10 N dyz 286 0.563281 10 N dxy
Vector 326 Occ=0.000000D+00 E= 4.964384D+00
MO Center= -3.5D-02, -9.2D-01, 5.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.081955 10 N dxy 283 -0.957610 10 N dyz
286 -0.960979 10 N dxy 289 0.853074 10 N dyz
51 -0.565821 2 N dyz 57 0.544585 2 N dyz
228 -0.537638 8 C dxy 48 0.513854 2 N dxy
54 -0.504059 2 N dxy 47 0.486537 2 N dxx
Vector 327 Occ=0.000000D+00 E= 4.974703D+00
MO Center= -9.9D-01, -8.6D-02, -1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.837094 2 N dxx 52 -0.833796 2 N dzz
53 -0.732707 2 N dxx 58 0.728994 2 N dzz
280 -0.556318 10 N dxy 286 0.484330 10 N dxy
283 0.449629 10 N dyz 284 -0.430828 10 N dzz
116 0.393533 4 C dzz 111 -0.391526 4 C dxx
Vector 328 Occ=0.000000D+00 E= 5.104926D+00
MO Center= 9.9D-01, -1.8D+00, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.868023 11 O px 299 -0.814837 11 O pz
293 -0.709252 11 O px 295 0.666086 11 O pz
301 -0.566708 11 O px 336 -0.559385 13 O px
303 0.532051 11 O pz 338 0.523833 13 O pz
332 0.462186 13 O px 334 -0.432704 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.126993D+00
MO Center= -7.8D-01, -4.6D-01, -7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.640608 3 O px 297 -0.604613 11 O px
67 -0.601394 3 O pz 7 -0.567113 1 O px
299 0.567859 11 O pz 9 0.532538 1 O pz
61 -0.525470 3 O px 63 0.493338 3 O pz
293 0.487005 11 O px 3 0.466137 1 O px
Vector 330 Occ=0.000000D+00 E= 5.130598D+00
MO Center= -1.4D-01, -1.5D+00, -4.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.873245 13 O px 338 -0.820727 13 O pz
332 -0.706572 13 O px 334 0.664220 13 O pz
340 -0.627407 13 O px 342 0.590581 13 O pz
276 -0.568611 10 N px 7 -0.528421 1 O px
278 0.529492 10 N pz 9 0.496113 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.140147D+00
MO Center= -2.0D+00, 4.7D-01, -2.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.804835 3 O px 67 -0.758285 3 O pz
7 0.744564 1 O px 44 -0.714108 2 N px
9 -0.699191 1 O pz 46 0.668123 2 N pz
61 -0.649332 3 O px 63 0.611706 3 O pz
3 -0.600133 1 O px 69 -0.595666 3 O px
Vector 332 Occ=0.000000D+00 E= 5.151322D+00
MO Center= -3.0D-01, -4.6D-01, -2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.776077 9 C s 257 2.915308 9 C dxy
231 2.812156 8 C dyz 184 2.764729 7 C s
260 2.758587 9 C dyz 228 2.622642 8 C dxy
155 -2.539984 6 C s 399 -2.373887 16 H s
130 2.307733 5 C s 213 -2.194674 8 C s
Vector 333 Occ=0.000000D+00 E= 5.160079D+00
MO Center= -9.0D-01, 1.4D+00, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.755863 5 C pz 131 2.538404 5 C px
159 -2.548685 6 C s 188 -2.026716 7 C s
101 1.851216 4 C s 72 1.617162 3 O s
130 1.584572 5 C s 45 1.509162 2 N py
14 -1.499895 1 O s 99 1.500589 4 C py
Vector 334 Occ=0.000000D+00 E= 5.177363D+00
MO Center= 1.9D+00, 6.8D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.129914 14 O px 367 -1.065951 14 O pz
189 -0.981554 7 C px 191 0.930602 7 C pz
361 -0.899412 14 O px 363 0.848964 14 O pz
369 -0.845252 14 O px 218 0.832941 8 C px
371 0.796181 14 O pz 220 -0.786708 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.227077D+00
MO Center= -1.9D-01, -1.2D+00, -8.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.453385 13 O s 184 -1.835098 7 C s
14 1.822370 1 O s 159 1.810045 6 C s
242 -1.808655 9 C s 130 -1.720796 5 C s
399 -1.658813 16 H s 101 -1.612133 4 C s
249 1.586195 9 C pz 45 -1.570560 2 N py
Vector 336 Occ=0.000000D+00 E= 5.230199D+00
MO Center= -1.2D+00, 2.6D-01, -1.3D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.617528 6 C s 130 -4.122079 5 C s
101 -3.803802 4 C s 45 -3.715691 2 N py
188 3.581460 7 C s 72 -3.304934 3 O s
131 -3.207927 5 C px 133 -3.125412 5 C pz
14 3.038323 1 O s 132 -3.022048 5 C py
Vector 337 Occ=0.000000D+00 E= 5.243544D+00
MO Center= 1.1D+00, -1.5D+00, 1.3D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.293572 11 O s 275 -3.814338 10 N s
130 2.897575 5 C s 278 -2.736760 10 N pz
276 -2.541117 10 N px 249 -2.143283 9 C pz
188 -2.031307 7 C s 101 2.018988 4 C s
162 1.961562 6 C pz 220 1.926197 8 C pz
Vector 338 Occ=0.000000D+00 E= 5.247670D+00
MO Center= -1.2D+00, -1.8D-01, -1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.836902 2 N s 275 -3.421246 10 N s
72 -2.285572 3 O s 343 2.237247 13 O s
14 -2.026952 1 O s 113 1.710654 4 C dxz
219 -1.633131 8 C py 277 1.343114 10 N py
104 1.267117 4 C pz 39 -1.248144 2 N s
Vector 339 Occ=0.000000D+00 E= 5.334183D+00
MO Center= 2.0D-01, 5.7D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.083110 10 N s 182 -2.309637 7 C py
95 2.003285 4 C py 186 -1.768480 7 C py
154 1.652015 6 C pz 115 1.610933 4 C dyz
184 -1.579968 7 C s 39 -1.565315 2 N s
202 1.564987 7 C dyz 125 1.525796 5 C pz
Vector 340 Occ=0.000000D+00 E= 5.374824D+00
MO Center= -6.0D-01, -1.4D-02, -6.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.349569 2 N s 242 -6.389912 9 C s
271 5.615659 10 N s 126 -5.488992 5 C s
155 4.541199 6 C s 184 -4.315702 7 C s
114 -4.013369 4 C dyy 97 3.865109 4 C s
213 3.303383 8 C s 93 -3.166157 4 C s
Vector 341 Occ=0.000000D+00 E= 5.499905D+00
MO Center= -2.4D-01, -5.0D-01, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.507828 10 N s 39 -7.561934 2 N s
215 4.840817 8 C py 184 -2.894593 7 C s
126 2.708620 5 C s 98 -2.639059 4 C px
100 -2.613623 4 C pz 209 -2.338067 8 C s
267 -2.288642 10 N s 93 2.149595 4 C s
Vector 342 Occ=0.000000D+00 E= 5.598766D+00
MO Center= 4.9D-01, -1.2D+00, 6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.624592 10 N dyz 215 2.448234 8 C py
286 -2.446479 10 N dxy 184 -1.935265 7 C s
273 1.788299 10 N py 230 -1.696783 8 C dyy
229 1.678330 8 C dxz 213 1.438440 8 C s
271 1.312025 10 N s 114 1.218429 4 C dyy
Vector 343 Occ=0.000000D+00 E= 5.640267D+00
MO Center= -7.6D-01, 1.2D-01, -8.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.294864 4 C dyz 126 1.992096 5 C s
112 1.866595 4 C dxy 230 -1.869336 8 C dyy
184 -1.768124 7 C s 242 1.686101 9 C s
97 -1.669968 4 C s 42 -1.638306 2 N pz
113 1.568504 4 C dxz 229 1.550140 8 C dxz
Vector 344 Occ=0.000000D+00 E= 5.678405D+00
MO Center= -4.9D-01, -7.8D-01, -4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.414958 8 C py 273 1.966902 10 N py
228 1.720239 8 C dxy 231 1.722453 8 C dyz
57 -1.700621 2 N dyz 287 -1.686306 10 N dxz
112 -1.642127 4 C dxy 288 1.561247 10 N dyy
115 -1.496724 4 C dyz 100 -1.410881 4 C pz
Vector 345 Occ=0.000000D+00 E= 5.772547D+00
MO Center= -5.9D-01, -1.2D-01, -6.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.991891 4 C dyz 112 3.864164 4 C dxy
242 -3.426591 9 C s 57 2.972959 2 N dyz
54 2.816125 2 N dxy 259 2.777183 9 C dyy
238 2.666872 9 C s 228 2.635218 8 C dxy
231 2.623841 8 C dyz 257 2.625214 9 C dxy
Vector 346 Occ=0.000000D+00 E= 5.945121D+00
MO Center= 1.6D+00, 2.7D-01, 1.7D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.498699 6 C s 186 -2.418059 7 C py
229 2.188845 8 C dxz 130 -1.966349 5 C s
216 -1.865632 8 C pz 214 -1.806816 8 C px
228 -1.741208 8 C dxy 231 -1.646580 8 C dyz
322 1.654163 12 H s 159 1.491845 6 C s
Vector 347 Occ=0.000000D+00 E= 6.271807D+00
MO Center= 1.5D+00, -2.5D-01, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.257215 8 C s 271 1.956654 10 N s
215 1.500447 8 C py 200 -1.424233 7 C dxz
184 -1.217305 7 C s 267 -1.204557 10 N s
130 1.127846 5 C s 367 -1.042651 14 O pz
155 0.962944 6 C s 201 0.962256 7 C dyy
Vector 348 Occ=0.000000D+00 E= 6.389030D+00
MO Center= 1.0D+00, -9.6D-01, 1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -2.644306 8 C dyz 201 2.550179 7 C dyy
228 -2.463735 8 C dxy 155 2.124063 6 C s
229 -1.777057 8 C dxz 184 -1.726286 7 C s
242 -1.702580 9 C s 97 1.633459 4 C s
213 1.449434 8 C s 287 1.423290 10 N dxz
Vector 349 Occ=0.000000D+00 E= 6.408249D+00
MO Center= -1.4D+00, 5.6D-01, -1.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.193226 4 C dyy 213 -2.524982 8 C s
155 -2.203635 6 C s 56 -2.175648 2 N dyy
184 2.109103 7 C s 126 2.070900 5 C s
122 -1.982563 5 C s 201 -1.988666 7 C dyy
238 -1.951411 9 C s 231 1.727172 8 C dyz
Vector 350 Occ=0.000000D+00 E= 6.502347D+00
MO Center= 1.9D-01, -1.6D+00, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.605763 7 C s 337 1.373070 13 O py
343 1.309579 13 O s 269 1.286641 10 N py
214 -1.260074 8 C px 216 -1.227137 8 C pz
268 1.189787 10 N px 215 -1.174929 8 C py
37 -1.167472 2 N py 186 -1.165283 7 C py
Vector 351 Occ=0.000000D+00 E= 6.525709D+00
MO Center= -1.4D+00, -1.1D-01, -1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.184405 2 N py 99 -1.817739 4 C py
242 -1.703448 9 C s 41 1.566900 2 N py
57 -1.436146 2 N dyz 54 -1.374676 2 N dxy
14 -1.297182 1 O s 66 1.287582 3 O py
72 1.252958 3 O s 238 -1.248494 9 C s
Vector 352 Occ=0.000000D+00 E= 6.841289D+00
MO Center= 6.7D-01, -2.5D+00, 9.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.802751 13 O dzz 347 0.751857 13 O dxx
348 -0.639756 13 O dxy 312 -0.487896 11 O dyz
309 0.484032 11 O dxy 351 0.462493 13 O dyz
358 0.393663 13 O dzz 353 -0.368197 13 O dxx
354 0.319990 13 O dxy 315 -0.232583 11 O dxy
Vector 353 Occ=0.000000D+00 E= 6.847483D+00
MO Center= -2.2D+00, 7.1D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.687025 1 O dyz 77 -0.656010 3 O dxy
19 -0.623376 1 O dxy 18 -0.592925 1 O dxx
23 0.531956 1 O dzz 80 0.531490 3 O dyz
81 -0.499375 3 O dzz 76 0.443917 3 O dxx
28 -0.320463 1 O dyz 83 0.299890 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.856888D+00
MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.112740 11 O dxy 312 -1.038400 11 O dyz
315 -0.564582 11 O dxy 318 0.529979 11 O dyz
377 0.478596 14 O dxy 348 0.455570 13 O dxy
380 -0.453662 14 O dyz 351 -0.384746 13 O dyz
352 0.256843 13 O dzz 81 -0.243247 3 O dzz
Vector 355 Occ=0.000000D+00 E= 6.862611D+00
MO Center= -1.8D+00, 2.4D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.660316 3 O dzz 76 -0.628883 3 O dxx
18 -0.590839 1 O dxx 23 0.567530 1 O dzz
309 0.413186 11 O dxy 77 0.405705 3 O dxy
312 -0.385705 11 O dyz 87 -0.327989 3 O dzz
82 0.309832 3 O dxx 22 0.298205 1 O dyz
Vector 356 Occ=0.000000D+00 E= 6.949040D+00
MO Center= -1.8D+00, 4.9D-01, -1.9D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.483804 2 N s 97 -2.028179 4 C s
20 -1.326377 1 O dxz 213 -1.322908 8 C s
155 -1.252426 6 C s 242 0.883617 9 C s
275 0.867749 10 N s 78 -0.855447 3 O dxz
399 -0.798077 16 H s 126 0.768724 5 C s
Vector 357 Occ=0.000000D+00 E= 6.953969D+00
MO Center= -3.5D-01, -2.1D+00, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 -1.354648 13 O dxz 275 1.271323 10 N s
97 -1.141149 4 C s 242 1.143344 9 C s
215 0.941258 8 C py 78 0.907741 3 O dxz
43 -0.901831 2 N s 100 -0.904638 4 C pz
126 0.844951 5 C s 98 -0.801565 4 C px
Vector 358 Occ=0.000000D+00 E= 6.985704D+00
MO Center= -1.7D+00, 3.5D-02, -1.9D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.051296 9 C s 213 -3.228292 8 C s
99 2.556857 4 C py 97 -2.379955 4 C s
41 -1.943456 2 N py 244 1.730982 9 C py
216 1.639524 8 C pz 214 1.541056 8 C px
10 1.185115 1 O s 78 -1.127452 3 O dxz
Vector 359 Occ=0.000000D+00 E= 7.016942D+00
MO Center= 1.3D+00, -2.0D+00, 1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.851064 13 O dxy 351 -0.832773 13 O dyz
308 0.715066 11 O dxx 313 -0.715889 11 O dzz
354 -0.582794 13 O dxy 357 0.571145 13 O dyz
319 0.491967 11 O dzz 314 -0.489409 11 O dxx
377 -0.434179 14 O dxy 380 0.409914 14 O dyz
Vector 360 Occ=0.000000D+00 E= 7.040310D+00
MO Center= -2.2D+00, 6.5D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.836492 1 O dxy 80 -0.752267 3 O dyz
77 0.714335 3 O dxy 22 -0.702156 1 O dyz
25 -0.597262 1 O dxy 54 -0.566909 2 N dxy
86 0.537926 3 O dyz 57 0.530481 2 N dyz
83 -0.512608 3 O dxy 28 0.502965 1 O dyz
Vector 361 Occ=0.000000D+00 E= 7.057299D+00
MO Center= 1.2D+00, -1.9D+00, 1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 0.699396 13 O dyz 313 -0.665081 11 O dzz
348 -0.662900 13 O dxy 308 0.659446 11 O dxx
377 0.479772 14 O dxy 380 -0.471914 14 O dyz
347 -0.461905 13 O dxx 357 -0.462160 13 O dyz
314 -0.451760 11 O dxx 319 0.453033 11 O dzz
Vector 362 Occ=0.000000D+00 E= 7.069839D+00
MO Center= 1.9D+00, 3.8D-01, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.897238 14 O dxx 381 -0.851611 14 O dzz
382 -0.589928 14 O dxx 387 0.560563 14 O dzz
380 -0.554527 14 O dyz 377 0.418935 14 O dxy
386 0.351647 14 O dyz 203 0.344835 7 C dzz
198 -0.331488 7 C dxx 351 -0.303194 13 O dyz
Vector 363 Occ=0.000000D+00 E= 7.078238D+00
MO Center= -2.2D+00, 5.3D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.975767 3 O dxy 19 0.959713 1 O dxy
80 0.960134 3 O dyz 22 -0.862935 1 O dyz
83 0.668140 3 O dxy 25 -0.654753 1 O dxy
86 -0.657186 3 O dyz 28 0.589084 1 O dyz
40 -0.388857 2 N px 42 0.365181 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.087176D+00
MO Center= 1.8D+00, -2.2D-02, 1.9D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.082463 14 O dxy 380 -0.934816 14 O dyz
383 -0.711120 14 O dxy 386 0.613204 14 O dyz
309 -0.529665 11 O dxy 381 0.514329 14 O dzz
312 0.495267 11 O dyz 351 -0.432825 13 O dyz
348 0.429670 13 O dxy 376 -0.418818 14 O dxx
Vector 365 Occ=0.000000D+00 E= 7.154547D+00
MO Center= 1.0D+00, -1.3D+00, 1.2D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.913325 9 C s 155 -2.045070 6 C s
97 -2.005819 4 C s 126 1.381069 5 C s
186 1.266119 7 C py 216 1.119723 8 C pz
214 1.066454 8 C px 300 -1.068636 11 O s
275 -1.057539 10 N s 231 0.934764 8 C dyz
Vector 366 Occ=0.000000D+00 E= 7.179221D+00
MO Center= -1.6D+00, 3.7D-01, -1.8D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.012102 9 C s 126 1.489233 5 C s
97 -1.382116 4 C s 213 -1.240777 8 C s
41 1.105057 2 N py 216 1.073013 8 C pz
155 -1.061357 6 C s 214 0.990803 8 C px
186 0.834860 7 C py 243 0.784240 9 C px
Vector 367 Occ=0.000000D+00 E= 7.192570D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.369805 7 C s 215 -1.159609 8 C py
271 -1.147386 10 N s 274 0.900681 10 N pz
97 -0.890854 4 C s 309 -0.894168 11 O dxy
272 0.874585 10 N px 339 0.827911 13 O s
310 -0.808571 11 O dxz 312 -0.789860 11 O dyz
Vector 368 Occ=0.000000D+00 E= 7.299036D+00
MO Center= -7.2D-02, -9.5D-01, 1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.174652 10 N s 242 -1.993635 9 C s
215 1.924657 8 C py 39 1.821570 2 N s
184 -1.769537 7 C s 275 1.688513 10 N s
273 1.534123 10 N py 126 -1.440763 5 C s
155 1.381782 6 C s 100 1.355413 4 C pz
Vector 369 Occ=0.000000D+00 E= 7.339833D+00
MO Center= -8.8D-01, -3.9D-01, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.361858 2 N s 271 -3.658896 10 N s
215 -3.147200 8 C py 126 -2.400774 5 C s
98 2.225450 4 C px 100 2.225288 4 C pz
213 1.967971 8 C s 43 1.870736 2 N s
42 1.743433 2 N pz 245 -1.686109 9 C pz
Vector 370 Occ=0.000000D+00 E= 7.457862D+00
MO Center= 1.4D+00, -4.6D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.927860 14 O s 271 -3.715590 10 N s
155 -3.216431 6 C s 339 1.963109 13 O s
187 -1.921716 7 C pz 321 -1.804255 12 H s
370 -1.750328 14 O py 186 1.689357 7 C py
185 -1.659662 7 C px 300 1.618597 11 O s
Vector 371 Occ=0.000000D+00 E= 7.494269D+00
MO Center= 1.4D+00, -9.1D-01, 1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.671375 14 O s 300 -2.702925 11 O s
187 -2.297425 7 C pz 215 -2.248836 8 C py
275 -2.151092 10 N s 155 -2.107422 6 C s
185 -2.115651 7 C px 273 -2.081622 10 N py
242 1.977594 9 C s 180 -1.947701 7 C s
Vector 372 Occ=0.000000D+00 E= 7.511584D+00
MO Center= -1.8D+00, 5.5D-01, -2.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.035528 3 O s 10 2.832111 1 O s
43 2.721421 2 N s 368 -2.568665 14 O s
242 -2.546598 9 C s 155 1.670258 6 C s
70 1.609676 3 O py 35 -1.583746 2 N s
159 -1.527977 6 C s 12 -1.519148 1 O py
Vector 373 Occ=0.000000D+00 E= 7.538382D+00
MO Center= 5.5D-01, -9.4D-01, 6.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.788047 11 O s 339 -3.156896 13 O s
214 2.691748 8 C px 216 2.688865 8 C pz
68 2.498942 3 O s 41 2.438852 2 N py
272 -2.388167 10 N px 10 -2.375327 1 O s
274 -2.371160 10 N pz 99 -2.256749 4 C py
Vector 374 Occ=0.000000D+00 E= 7.567048D+00
MO Center= -1.2D+00, -5.5D-03, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.275725 9 C s 41 -4.720087 2 N py
10 4.468312 1 O s 68 -4.370938 3 O s
99 4.135545 4 C py 300 2.745801 11 O s
126 -2.526957 5 C s 339 -2.378958 13 O s
216 2.003792 8 C pz 214 1.899895 8 C px
Vector 375 Occ=0.000000D+00 E= 7.616340D+00
MO Center= 1.5D+00, -6.3D-01, 1.7D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.428858 13 O s 242 -3.514073 9 C s
300 -2.978421 11 O s 216 -2.894170 8 C pz
214 -2.824139 8 C px 273 2.616750 10 N py
186 -2.510539 7 C py 184 2.394397 7 C s
272 2.159220 10 N px 275 2.158939 10 N s
Vector 376 Occ=0.000000D+00 E= 7.699967D+00
MO Center= 2.0D+00, 4.6D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.540776 8 C py 321 -2.259871 12 H s
372 -2.239433 14 O s 186 2.103026 7 C py
328 -1.775036 12 H py 275 1.624494 10 N s
213 1.604371 8 C s 185 1.455934 7 C px
386 -1.394676 14 O dyz 370 -1.363112 14 O py
Vector 377 Occ=0.000000D+00 E= 8.740508D+00
MO Center= 1.3D-02, 5.6D-01, -4.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.776850 9 C s 97 3.714627 4 C s
122 3.222613 5 C s 213 3.220815 8 C s
43 -2.923145 2 N s 93 2.715275 4 C s
151 2.535112 6 C s 180 2.458853 7 C s
209 2.455376 8 C s 242 2.254613 9 C s
Vector 378 Occ=0.000000D+00 E= 8.825157D+00
MO Center= 2.3D-01, 8.3D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.533110 6 C s 238 -3.965555 9 C s
184 3.350568 7 C s 213 -3.183645 8 C s
126 3.062300 5 C s 97 -2.715415 4 C s
122 2.145512 5 C s 180 2.021335 7 C s
163 -1.735539 6 C dxx 166 -1.730000 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.865473D+00
MO Center= 2.8D-01, 5.5D-01, 2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.017091 8 C s 209 3.675183 8 C s
97 -3.572143 4 C s 180 3.519708 7 C s
184 3.137413 7 C s 122 -3.114641 5 C s
93 -2.876246 4 C s 275 -2.731802 10 N s
43 2.428489 2 N s 221 -1.807946 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.043963D+00
MO Center= 6.9D-02, 7.3D-01, 3.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.375270 4 C s 184 5.047890 7 C s
155 -4.331696 6 C s 242 -3.921246 9 C s
93 3.310489 4 C s 151 -2.979463 6 C s
180 2.794232 7 C s 238 -2.489506 9 C s
43 -2.174886 2 N s 116 -2.001095 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.055876D+00
MO Center= 2.0D-01, 5.3D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.380091 8 C s 126 4.735133 5 C s
242 -4.374897 9 C s 184 -3.897888 7 C s
122 3.359736 5 C s 159 3.088477 6 C s
209 3.096513 8 C s 130 -2.482582 5 C s
275 -2.421935 10 N s 188 2.373112 7 C s
Vector 382 Occ=0.000000D+00 E= 9.187256D+00
MO Center= 1.2D-01, 1.0D+00, 3.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.731057 6 C s 97 7.041042 4 C s
126 -7.047893 5 C s 242 -6.755021 9 C s
184 -6.394077 7 C s 213 6.195117 8 C s
151 3.072949 6 C s 122 -2.461252 5 C s
238 -2.328880 9 C s 130 2.149873 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282444D+01
MO Center= -4.7D-01, -5.3D-01, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.363017 2 N s 271 -5.179873 10 N s
35 4.894966 2 N s 267 -4.671942 10 N s
47 -2.339578 2 N dxx 52 -2.339257 2 N dzz
50 -2.314837 2 N dyy 279 2.239088 10 N dxx
282 2.242351 10 N dyy 284 2.239039 10 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284268D+01
MO Center= -3.6D-01, -6.3D-01, -3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.534286 10 N s 39 5.093036 2 N s
267 4.814616 10 N s 35 4.684685 2 N s
279 -2.333703 10 N dxx 282 -2.330133 10 N dyy
284 -2.333633 10 N dzz 47 -2.246583 2 N dxx
52 -2.246230 2 N dzz 50 -2.227603 2 N dyy
Vector 385 Occ=0.000000D+00 E= 1.789295D+01
MO Center= 1.4D+00, -1.6D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.372118 10 N s 296 5.169457 11 O s
300 4.917548 11 O s 304 -4.474343 11 O s
335 4.221754 13 O s 339 3.943406 13 O s
364 -3.490474 14 O s 159 -3.353845 6 C s
368 -3.153926 14 O s 343 -2.930738 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794196D+01
MO Center= -1.5D+00, 5.5D-01, -1.6D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.956923 2 N s 64 4.904364 3 O s
68 4.838479 3 O s 6 4.781447 1 O s
10 4.525904 1 O s 159 4.394525 6 C s
14 -4.291492 1 O s 72 -4.225627 3 O s
130 -3.863662 5 C s 133 -3.408755 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.795910D+01
MO Center= 9.9D-01, -5.0D-02, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.753794 14 O s 368 5.629734 14 O s
275 4.466880 10 N s 43 3.549020 2 N s
339 3.394192 13 O s 335 3.363345 13 O s
343 -3.207094 13 O s 376 -2.553400 14 O dxx
381 -2.552315 14 O dzz 379 -2.537689 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812599D+01
MO Center= -2.0D+00, 3.8D-01, -2.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.181960 1 O s 72 -7.022911 3 O s
68 5.823995 3 O s 10 -5.788076 1 O s
45 -5.644720 2 N py 6 -5.018474 1 O s
64 5.026988 3 O s 18 2.264153 1 O dxx
21 2.265677 1 O dyy 23 2.265033 1 O dzz
Vector 389 Occ=0.000000D+00 E= 1.814908D+01
MO Center= 9.8D-01, -2.0D+00, 1.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.880763 11 O s 343 -7.179749 13 O s
300 -6.282513 11 O s 339 5.827589 13 O s
296 -4.971923 11 O s 335 4.720524 13 O s
276 -3.959882 10 N px 278 -3.961857 10 N pz
277 -2.668227 10 N py 130 2.519927 5 C s
Vector 390 Occ=0.000000D+00 E= 3.499585D+01
MO Center= 2.7D-01, 1.2D+00, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.975755 6 C s 151 4.412987 6 C s
147 -3.106311 6 C s 213 2.957273 8 C s
242 2.970044 9 C s 122 2.833139 5 C s
97 2.817737 4 C s 238 2.707003 9 C s
43 -2.629988 2 N s 130 2.599466 5 C s
Vector 391 Occ=0.000000D+00 E= 3.590796D+01
MO Center= 1.7D-02, 1.1D+00, -8.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.724238 5 C s 155 -5.244950 6 C s
213 4.604333 8 C s 122 4.161025 5 C s
159 3.924437 6 C s 242 -3.414962 9 C s
118 -3.068715 5 C s 130 -3.029892 5 C s
188 2.927329 7 C s 275 -2.541020 10 N s
Vector 392 Occ=0.000000D+00 E= 3.605746D+01
MO Center= 3.8D-01, 9.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.543155 4 C s 184 5.378573 7 C s
126 -5.027983 5 C s 180 3.905522 7 C s
122 -3.053499 5 C s 176 -3.054800 7 C s
118 2.560301 5 C s 213 2.237104 8 C s
209 2.211762 8 C s 198 -2.123894 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.624801D+01
MO Center= 3.8D-01, 2.8D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.653901 8 C s 184 6.372855 7 C s
238 -4.579581 9 C s 97 -3.620059 4 C s
151 3.236489 6 C s 180 3.026972 7 C s
176 -2.681370 7 C s 234 2.439766 9 C s
201 -2.231956 7 C dyy 203 -2.048886 7 C dzz
Vector 394 Occ=0.000000D+00 E= 3.635054D+01
MO Center= -2.7D-01, 2.2D-01, -3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.477796 4 C s 213 -5.892773 8 C s
93 4.388047 4 C s 43 -3.846260 2 N s
89 -3.645535 4 C s 209 -3.512867 8 C s
205 2.837256 8 C s 116 -2.748702 4 C dzz
111 -2.733924 4 C dxx 114 -2.711864 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.663997D+01
MO Center= 1.2D-01, 4.0D-01, 9.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.556956 7 C s 242 5.420892 9 C s
213 -5.261088 8 C s 238 4.698040 9 C s
155 -4.389985 6 C s 97 -3.876694 4 C s
126 3.824920 5 C s 151 -3.278500 6 C s
234 -2.932466 9 C s 180 2.397737 7 C s
Vector 396 Occ=0.000000D+00 E= 5.102676D+01
MO Center= -7.1D-01, -3.4D-01, -7.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.505515 2 N s 271 -5.124769 10 N s
35 4.230340 2 N s 31 -3.494241 2 N s
267 -3.422979 10 N s 263 2.829543 10 N s
53 -2.168295 2 N dxx 58 -2.166739 2 N dzz
30 2.058049 2 N s 47 -2.055739 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.123801D+01
MO Center= -1.3D-01, -8.3D-01, -6.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.683159 10 N s 39 5.362334 2 N s
267 4.189564 10 N s 263 -3.510010 10 N s
35 3.415857 2 N s 31 -2.840150 2 N s
285 -2.219553 10 N dxx 290 -2.222309 10 N dzz
288 -2.199843 10 N dyy 262 2.061526 10 N s
Vector 398 Occ=0.000000D+00 E= 6.763069D+01
MO Center= 1.2D+00, -1.8D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.606750 10 N s 300 5.012795 11 O s
304 -4.836285 11 O s 339 4.417924 13 O s
159 -4.228722 6 C s 343 -3.682596 13 O s
296 3.556144 11 O s 335 3.193526 13 O s
292 -2.992003 11 O s 331 -2.679900 13 O s
Vector 399 Occ=0.000000D+00 E= 6.777265D+01
MO Center= -1.8D+00, 6.1D-01, -2.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.324827 2 N s 68 5.079939 3 O s
10 4.866707 1 O s 14 -4.885674 1 O s
72 -4.854566 3 O s 159 4.724272 6 C s
130 -4.536191 5 C s 133 -3.857118 5 C pz
131 -3.744846 5 C px 101 -3.667293 4 C s
Vector 400 Occ=0.000000D+00 E= 6.788482D+01
MO Center= 1.4D+00, 1.0D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.387549 14 O s 275 4.416011 10 N s
364 4.406649 14 O s 360 -3.743480 14 O s
343 -3.594668 13 O s 339 3.309440 13 O s
43 2.607510 2 N s 359 2.322173 14 O s
382 -2.274355 14 O dxx 385 -2.271585 14 O dyy
Vector 401 Occ=0.000000D+00 E= 6.842628D+01
MO Center= -2.1D+00, 4.9D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.336225 1 O s 72 -8.151089 3 O s
45 -6.676967 2 N py 68 6.175646 3 O s
10 -6.140795 1 O s 6 -3.555208 1 O s
64 3.555412 3 O s 2 3.073808 1 O s
60 -3.079587 3 O s 24 1.957937 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.862569D+01
MO Center= 1.2D+00, -2.0D+00, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.240782 11 O s 343 -8.205625 13 O s
300 -6.876535 11 O s 339 6.113448 13 O s
276 -4.638195 10 N px 278 -4.641752 10 N pz
296 -3.568916 11 O s 335 3.233806 13 O s
292 3.174604 11 O s 130 3.155660 5 C s
center of mass
--------------
x = -0.01837424 y = -0.07092237 z = -0.01279286
moments of inertia (a.u.)
------------------
3067.476933617430 422.028796794336 -1465.842272881330
422.028796794336 2955.568376493819 588.056709141871
-1465.842272881330 588.056709141871 2792.582975285070
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.138132 0.417657 0.417657 -0.973446
1 0 1 0 -1.281242 2.080450 2.080450 -5.442141
1 0 0 1 -0.024290 0.246285 0.246285 -0.516860
2 2 0 0 -69.210239 -374.931010 -374.931010 680.651780
2 1 1 0 -1.319800 105.633872 105.633872 -212.587544
2 1 0 1 -14.255945 -379.230420 -379.230420 744.204894
2 0 2 0 -80.094492 -412.201571 -412.201571 744.308650
2 0 1 1 0.932925 149.178906 149.178906 -297.424887
2 0 0 2 -70.947823 -445.435255 -445.435255 819.922687
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.079115 3.211613 -4.646817 0.000022 0.000044 0.000029
2 N -3.396212 1.182791 -3.726079 -0.000080 -0.000038 -0.000064
3 O -4.246133 -0.875294 -4.432834 0.000100 0.000090 0.000088
4 C -1.505996 1.234512 -1.720314 -0.000111 0.000013 -0.000152
5 C -0.483606 3.558575 -0.852494 -0.000358 -0.000226 -0.000361
6 C 1.316286 3.738328 1.044128 0.000235 -0.000016 0.000259
7 C 2.072309 1.401677 2.069282 -0.000220 -0.000058 -0.000242
8 C 1.059674 -0.963165 1.221361 -0.000088 0.000552 -0.000114
9 C -0.751990 -1.031110 -0.700134 0.000001 -0.000053 0.000015
10 N 1.812567 -3.373376 2.252358 -0.000079 -0.000637 -0.000027
11 O 3.434552 -3.420240 3.983013 0.000105 0.000098 0.000104
12 H 4.132292 -0.318732 4.419857 0.000190 -0.000519 0.000243
13 O 0.872541 -5.337316 1.438077 0.000114 0.000361 0.000076
14 O 3.824291 1.437353 3.923109 0.000142 0.000326 0.000129
15 H -1.193702 5.249132 -1.765193 0.000045 0.000092 0.000031
16 H -1.515660 -2.800282 -1.342843 -0.000019 -0.000028 -0.000014
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 87.95 |
----------------------------------------
| WALL | 0.04 | 88.07 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -716.12703788 -1.1D-05 0.00085 0.00024 0.00215 0.00812 8481.5
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23313 0.00002
2 Stretch 2 3 1.23624 -0.00014
3 Stretch 2 4 1.45871 -0.00007
4 Stretch 4 5 1.41990 -0.00017
5 Stretch 4 9 1.37406 0.00007
6 Stretch 5 6 1.38692 0.00035
7 Stretch 5 15 1.08388 0.00005
8 Stretch 6 7 1.40829 -0.00001
9 Stretch 7 8 1.43336 0.00016
10 Stretch 7 14 1.34991 0.00019
11 Stretch 8 9 1.39796 0.00024
12 Stretch 8 10 1.44330 0.00085
13 Stretch 9 16 1.07493 0.00004
14 Stretch 10 11 1.25541 0.00047
15 Stretch 10 13 1.23012 -0.00038
16 Stretch 11 12 1.69808 -0.00042
17 Bend 1 2 3 122.74163 0.00005
18 Bend 1 2 4 118.17174 -0.00001
19 Bend 2 4 5 120.85475 -0.00002
20 Bend 2 4 9 117.94517 0.00006
21 Bend 3 2 4 119.08663 -0.00004
22 Bend 4 5 6 123.71926 0.00001
23 Bend 4 5 15 116.01958 0.00005
24 Bend 4 9 8 117.54645 0.00014
25 Bend 4 9 16 121.76614 -0.00007
26 Bend 5 4 9 121.20005 -0.00003
27 Bend 5 6 7 114.43322 0.00010
28 Bend 6 5 15 120.26115 -0.00005
29 Bend 6 7 8 122.66829 -0.00010
30 Bend 6 7 14 117.56565 -0.00017
31 Bend 7 8 9 120.43261 -0.00012
32 Bend 7 8 10 123.36618 0.00061
33 Bend 8 7 14 119.76607 0.00027
34 Bend 8 9 16 120.68741 -0.00007
35 Bend 8 10 11 118.81246 0.00085
36 Bend 8 10 13 120.16866 -0.00047
37 Bend 9 8 10 116.20116 -0.00050
38 Bend 10 11 12 103.23113 0.00072
39 Bend 11 10 13 121.01887 -0.00038
40 Torsion 1 2 4 5 0.04805 -0.00000
41 Torsion 1 2 4 9 179.98070 -0.00000
42 Torsion 2 4 5 6 -179.98277 -0.00000
43 Torsion 2 4 5 15 0.05242 -0.00000
44 Torsion 2 4 9 8 -179.98575 0.00000
45 Torsion 2 4 9 16 0.01479 0.00000
46 Torsion 3 2 4 5 -179.94720 -0.00000
47 Torsion 3 2 4 9 -0.01455 -0.00000
48 Torsion 4 5 6 7 -0.01700 0.00000
49 Torsion 4 9 8 7 -0.04144 0.00000
50 Torsion 4 9 8 10 -179.96967 0.00000
51 Torsion 5 4 9 8 -0.05334 -0.00000
52 Torsion 5 4 9 16 179.94719 -0.00000
53 Torsion 5 6 7 8 -0.08069 -0.00000
54 Torsion 5 6 7 14 179.90464 0.00000
55 Torsion 6 5 4 9 0.08679 -0.00000
56 Torsion 6 7 8 9 0.11381 -0.00000
57 Torsion 6 7 8 10 -179.96329 -0.00000
58 Torsion 7 6 5 15 179.94639 0.00000
59 Torsion 7 8 9 16 179.95804 0.00000
60 Torsion 7 8 10 11 0.07544 -0.00000
61 Torsion 7 8 10 13 -179.90387 0.00000
62 Torsion 8 10 11 12 -0.12651 -0.00000
63 Torsion 9 4 5 15 -179.87802 -0.00000
64 Torsion 9 8 7 14 -179.87121 -0.00000
65 Torsion 9 8 10 11 -179.99865 -0.00000
66 Torsion 9 8 10 13 0.02204 -0.00000
67 Torsion 10 8 7 14 0.05169 -0.00001
68 Torsion 10 8 9 16 0.02980 0.00000
69 Torsion 12 11 10 13 179.85262 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24960E-07
Largest S eigenvalue : 8.84535E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.25D-07 1.24D-06 1.89D-06 5.44D-06 8.85D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 8486.5
Time prior to 1st pass: 8486.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1270376158 -1.48D+03 2.34D-05 1.78D-05 8521.3
d= 0,ls=0.0,diis 2 -716.1270375720 4.38D-08 1.00D-05 2.14D-05 8555.9
Total DFT energy = -716.127037571964
One electron energy = -2505.336820150659
Coulomb energy = 1116.863160161254
Exchange-Corr. energy = -90.541722556730
Nuclear repulsion energy = 762.888344974171
Numeric. integr. density = 93.999976269879
Total iterative time = 69.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905713D+01
MO Center= 1.8D+00, -1.8D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552699 11 O s 292 0.463222 11 O s
304 -0.058545 11 O s 300 0.047109 11 O s
275 0.036503 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905512D+01
MO Center= 4.6D-01, -2.8D+00, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552693 13 O s 331 0.463243 13 O s
343 -0.054887 13 O s 339 0.045473 13 O s
275 0.037022 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904305D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552690 1 O s 2 0.463246 1 O s
14 -0.056544 1 O s 10 0.044445 1 O s
43 0.041206 2 N s 45 0.028925 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904156D+01
MO Center= -2.2D+00, -4.6D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552692 3 O s 60 0.463245 3 O s
72 -0.055673 3 O s 68 0.044956 3 O s
43 0.041223 2 N s 45 -0.028152 2 N py
159 0.025738 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903427D+01
MO Center= 2.0D+00, 7.6D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552703 14 O s 360 0.463220 14 O s
368 0.040727 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444735D+01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559276 10 N s 263 0.457671 10 N s
271 0.049880 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443485D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559272 2 N s 31 0.457687 2 N s
39 0.050967 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013288D+01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565249 7 C s 176 0.452788 7 C s
184 0.055596 7 C s 180 0.034217 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011875D+01
MO Center= 5.6D-01, -5.1D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565172 8 C s 205 0.452522 8 C s
213 0.070734 8 C s 209 0.031738 8 C s
275 -0.026194 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010649D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565168 4 C s 89 0.452526 4 C s
97 0.074981 4 C s 43 -0.035607 2 N s
93 0.030983 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008336D+01
MO Center= -4.0D-01, -5.5D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565094 9 C s 234 0.452535 9 C s
238 0.044933 9 C s 155 0.026707 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005588D+01
MO Center= -2.6D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565174 5 C s 118 0.452835 5 C s
126 0.048921 5 C s 122 0.037659 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993669D+00
MO Center= 7.0D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565151 6 C s 147 0.453177 6 C s
151 0.040729 6 C s 155 0.036874 6 C s
242 0.027252 9 C s
Vector 14 Occ=2.000000D+00 E=-1.119132D+00
MO Center= 1.0D+00, -2.1D+00, 1.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386681 10 N s 335 0.275081 13 O s
296 0.257770 11 O s 271 0.164750 10 N s
339 0.165140 13 O s 300 0.150162 11 O s
263 -0.138429 10 N s 275 0.096659 10 N s
331 -0.094609 13 O s 262 -0.091623 10 N s
Vector 15 Occ=2.000000D+00 E=-1.108174D+00
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391059 2 N s 6 0.269745 1 O s
64 0.263778 3 O s 10 0.156983 1 O s
68 0.155191 3 O s 39 0.153207 2 N s
31 -0.139281 2 N s 43 0.100565 2 N s
2 -0.092470 1 O s 30 -0.092254 2 N s
Vector 16 Occ=2.000000D+00 E=-9.541955D-01
MO Center= 1.5D+00, -6.3D-01, 1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.368082 14 O s 368 0.249728 14 O s
335 -0.243319 13 O s 296 0.229487 11 O s
339 -0.190631 13 O s 300 0.181970 11 O s
360 -0.124879 14 O s 180 0.117495 7 C s
331 0.083663 13 O s 268 0.081467 10 N px
Vector 17 Occ=2.000000D+00 E=-9.342394D-01
MO Center= 1.4D+00, -8.5D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.344702 14 O s 296 -0.288142 11 O s
335 0.245422 13 O s 368 0.230599 14 O s
300 -0.220426 11 O s 339 0.187937 13 O s
360 -0.116447 14 O s 292 0.098680 11 O s
268 -0.098078 10 N px 270 -0.098423 10 N pz
Vector 18 Occ=2.000000D+00 E=-9.330207D-01
MO Center= -2.0D+00, 6.0D-01, -2.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.358106 3 O s 6 0.354531 1 O s
68 -0.266440 3 O s 10 0.261593 1 O s
37 0.206852 2 N py 33 0.145125 2 N py
60 0.122655 3 O s 2 -0.121225 1 O s
59 0.079446 3 O s 1 -0.078531 1 O s
Vector 19 Occ=2.000000D+00 E=-7.657937D-01
MO Center= -4.3D-02, -2.8D-02, -4.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.255651 8 C s 238 0.240945 9 C s
93 0.238627 4 C s 122 0.138126 5 C s
180 0.118897 7 C s 213 0.099986 8 C s
205 -0.096178 8 C s 242 0.093333 9 C s
234 -0.091189 9 C s 335 -0.089437 13 O s
Vector 20 Occ=2.000000D+00 E=-7.072709D-01
MO Center= -1.5D-01, -2.3D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.253447 4 C s 209 -0.231806 8 C s
267 -0.158768 10 N s 275 0.148657 10 N s
269 -0.134950 10 N py 43 -0.132231 2 N s
296 0.128174 11 O s 335 0.127232 13 O s
35 0.120795 2 N s 122 0.121121 5 C s
Vector 21 Occ=2.000000D+00 E=-6.427636D-01
MO Center= 1.1D-01, 7.9D-01, 4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.256959 6 C s 180 0.220994 7 C s
122 0.200651 5 C s 35 -0.141492 2 N s
64 0.109426 3 O s 267 -0.105883 10 N s
68 0.097458 3 O s 147 -0.093683 6 C s
155 0.093452 6 C s 6 0.088315 1 O s
Vector 22 Occ=2.000000D+00 E=-5.962808D-01
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.325146 9 C s 267 -0.197493 10 N s
35 -0.154130 2 N s 296 0.142519 11 O s
122 -0.137957 5 C s 300 0.134899 11 O s
242 0.130212 9 C s 6 0.123117 1 O s
234 -0.118789 9 C s 10 0.109727 1 O s
Vector 23 Occ=2.000000D+00 E=-5.555153D-01
MO Center= 1.6D-01, 7.8D-01, 9.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.283134 7 C s 122 0.267665 5 C s
35 -0.180157 2 N s 126 0.129207 5 C s
64 0.126446 3 O s 68 0.123128 3 O s
364 0.111331 14 O s 267 0.107458 10 N s
184 -0.105798 7 C s 211 -0.102418 8 C py
Vector 24 Occ=2.000000D+00 E=-4.974693D-01
MO Center= 9.3D-01, -8.3D-01, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.224003 10 N s 300 -0.202428 11 O s
335 -0.194993 13 O s 339 -0.184474 13 O s
209 -0.169731 8 C s 296 -0.166395 11 O s
271 0.127247 10 N s 238 0.111652 9 C s
366 0.110139 14 O py 213 -0.105000 8 C s
Vector 25 Occ=2.000000D+00 E=-4.672209D-01
MO Center= -4.8D-01, 3.6D-01, -5.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.212973 6 C s 35 0.195239 2 N s
68 -0.192677 3 O s 64 -0.181540 3 O s
93 -0.165397 4 C s 10 -0.159934 1 O s
6 -0.149949 1 O s 182 0.128113 7 C py
66 0.110719 3 O py 39 0.109514 2 N s
Vector 26 Occ=2.000000D+00 E=-4.503336D-01
MO Center= -4.8D-02, -3.8D-01, -1.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.154894 11 O s 10 0.143439 1 O s
296 0.141195 11 O s 6 0.127484 1 O s
68 0.126353 3 O s 269 0.124991 10 N py
64 0.111851 3 O s 35 -0.111092 2 N s
8 0.109531 1 O py 66 -0.109315 3 O py
Vector 27 Occ=2.000000D+00 E=-4.284399D-01
MO Center= 9.5D-01, -1.8D+00, 1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240142 10 N px 270 -0.225793 10 N pz
264 0.157256 10 N px 272 0.152774 10 N px
266 -0.147867 10 N pz 274 -0.143641 10 N pz
336 0.130733 13 O px 297 0.126607 11 O px
338 -0.122709 13 O pz 299 -0.118898 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.219608D-01
MO Center= 1.0D-01, 8.6D-01, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.172502 1 O s 151 0.161666 6 C s
6 0.155043 1 O s 367 0.128305 14 O pz
366 -0.123405 14 O py 8 0.115258 1 O py
95 -0.113165 4 C py 365 0.109614 14 O px
321 0.103760 12 H s 183 -0.099177 7 C pz
Vector 29 Occ=2.000000D+00 E=-4.165838D-01
MO Center= 2.9D-01, -1.7D+00, 4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.258250 13 O s 335 0.209030 13 O s
337 -0.188873 13 O py 269 0.170210 10 N py
130 0.154732 5 C s 300 -0.141051 11 O s
159 -0.137675 6 C s 333 -0.132783 13 O py
68 -0.122903 3 O s 341 -0.122250 13 O py
Vector 30 Occ=2.000000D+00 E=-4.161940D-01
MO Center= -1.8D+00, 5.8D-01, -2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.241611 2 N px 38 -0.228057 2 N pz
32 0.158273 2 N px 40 0.154286 2 N px
34 -0.149393 2 N pz 42 -0.145335 2 N pz
7 0.130817 1 O px 65 0.129203 3 O px
9 -0.123056 1 O pz 67 -0.121606 3 O pz
Vector 31 Occ=2.000000D+00 E=-4.002855D-01
MO Center= -6.0D-01, -3.4D-01, -6.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.186177 3 O s 37 0.167481 2 N py
66 -0.153221 3 O py 64 0.148950 3 O s
300 -0.140059 11 O s 10 -0.137202 1 O s
93 -0.129321 4 C s 296 -0.115121 11 O s
33 0.109348 2 N py 270 0.109480 10 N pz
Vector 32 Occ=2.000000D+00 E=-3.892948D-01
MO Center= -7.1D-01, 6.6D-01, -8.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.153103 2 N py 93 0.147288 4 C s
10 -0.136334 1 O s 68 0.135816 3 O s
389 -0.130043 15 H s 8 -0.128902 1 O py
124 -0.120313 5 C py 122 -0.112660 5 C s
64 0.108773 3 O s 240 0.106078 9 C py
Vector 33 Occ=2.000000D+00 E=-3.622239D-01
MO Center= 2.0D-01, 3.3D-02, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.129667 9 C pz 368 0.130014 14 O s
239 0.126367 9 C px 366 0.119063 14 O py
182 0.118052 7 C py 364 0.117334 14 O s
399 -0.110513 16 H s 212 -0.101362 8 C pz
210 -0.100190 8 C px 130 -0.098397 5 C s
Vector 34 Occ=2.000000D+00 E=-3.029578D-01
MO Center= -1.6D-01, 5.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.194210 4 C py 240 -0.189656 9 C py
124 -0.148856 5 C py 91 0.134524 4 C py
236 -0.134057 9 C py 399 0.129382 16 H s
180 0.117687 7 C s 99 0.114515 4 C py
398 0.113978 16 H s 244 -0.111603 9 C py
Vector 35 Occ=2.000000D+00 E=-2.917809D-01
MO Center= 1.2D+00, 5.0D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.200281 14 O px 367 -0.188803 14 O pz
369 0.174315 14 O px 371 -0.164351 14 O pz
181 0.152378 7 C px 183 -0.143948 7 C pz
361 0.136452 14 O px 363 -0.128630 14 O pz
177 0.098752 7 C px 179 -0.093281 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.693454D-01
MO Center= 1.0D+00, 8.2D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.197951 14 O py 368 0.168567 14 O s
365 0.154380 14 O px 370 0.149682 14 O py
367 0.143856 14 O pz 130 -0.140179 5 C s
362 0.138263 14 O py 369 0.128521 14 O px
371 0.121200 14 O pz 188 0.118230 7 C s
Vector 37 Occ=2.000000D+00 E=-2.541234D-01
MO Center= 5.3D-01, 7.0D-01, 4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.179135 11 O py 302 0.170993 11 O py
389 0.147311 15 H s 124 0.139467 5 C py
182 0.137075 7 C py 294 0.124700 11 O py
125 -0.112622 5 C pz 154 0.110764 6 C pz
388 0.110521 15 H s 366 -0.108041 14 O py
Vector 38 Occ=2.000000D+00 E=-2.354183D-01
MO Center= 3.7D-01, 1.3D-01, 3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.155433 14 O px 367 -0.146877 14 O pz
369 0.138806 14 O px 94 -0.133636 4 C px
239 -0.134265 9 C px 371 -0.131204 14 O pz
96 0.125585 4 C pz 241 0.126141 9 C pz
361 0.106172 14 O px 297 0.100072 11 O px
Vector 39 Occ=2.000000D+00 E=-2.140283D-01
MO Center= 4.9D-01, -1.4D+00, 6.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.201166 13 O py 298 0.182574 11 O py
341 0.174842 13 O py 302 0.171985 11 O py
338 -0.165598 13 O pz 342 -0.157643 13 O pz
333 0.141165 13 O py 275 -0.131600 10 N s
294 0.128237 11 O py 366 0.120644 14 O py
Vector 40 Occ=2.000000D+00 E=-2.137044D-01
MO Center= 1.1D+00, -2.0D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.224837 13 O px 297 0.217396 11 O px
299 -0.209609 11 O pz 340 -0.203681 13 O px
301 0.201496 11 O px 338 0.197369 13 O pz
303 -0.193477 11 O pz 342 0.178093 13 O pz
332 -0.154377 13 O px 293 0.149384 11 O px
Vector 41 Occ=2.000000D+00 E=-2.022232D-01
MO Center= -1.5D+00, -9.5D-02, -1.6D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.194112 2 N s 67 -0.190476 3 O pz
65 -0.175415 3 O px 71 -0.174750 3 O pz
9 -0.173091 1 O pz 7 -0.165356 1 O px
69 -0.159817 3 O px 13 -0.154214 1 O pz
11 -0.148872 1 O px 63 -0.134300 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.015954D-01
MO Center= -2.2D+00, 5.9D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232617 3 O px 7 0.225909 1 O px
67 0.218988 3 O pz 9 -0.212012 1 O pz
69 -0.211793 3 O px 11 0.204837 1 O px
71 0.199367 3 O pz 13 -0.192214 1 O pz
61 -0.159820 3 O px 3 0.155099 1 O px
Vector 43 Occ=2.000000D+00 E=-1.910824D-01
MO Center= 9.9D-01, -1.4D+00, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.311883 11 O py 302 0.301924 11 O py
294 0.216382 11 O py 338 0.182944 13 O pz
336 0.166502 13 O px 342 0.164327 13 O pz
366 0.150833 14 O py 340 0.147905 13 O px
334 0.127464 13 O pz 248 0.125798 9 C py
Vector 44 Occ=2.000000D+00 E=-1.781216D-01
MO Center= -2.0D+00, 6.2D-01, -2.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.332732 6 C s 130 0.309918 5 C s
188 -0.264411 7 C s 101 0.260353 4 C s
133 0.251830 5 C pz 131 0.248553 5 C px
8 -0.213211 1 O py 66 -0.205624 3 O py
162 0.186912 6 C pz 12 -0.184957 1 O py
Vector 45 Occ=2.000000D+00 E=-1.476452D-01
MO Center= 1.2D-01, 3.0D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177744 8 C px 212 -0.167115 8 C pz
214 0.157491 8 C px 123 -0.147501 5 C px
216 -0.148187 8 C pz 125 0.138924 5 C pz
127 -0.117383 5 C px 206 0.116135 8 C px
94 -0.111038 4 C px 129 0.110608 5 C pz
Vector 46 Occ=2.000000D+00 E=-1.113628D-01
MO Center= 3.9D-01, 8.8D-01, 3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.142546 6 C px 365 -0.140203 14 O px
369 -0.135883 14 O px 154 -0.134084 6 C pz
367 0.132388 14 O pz 371 0.128231 14 O pz
239 -0.116872 9 C px 181 0.115518 7 C px
156 0.112867 6 C px 185 0.111429 7 C px
Vector 47 Occ=2.000000D+00 E=-4.775366D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.352952 6 C s 153 0.267451 6 C py
151 0.233325 6 C s 157 0.231643 6 C py
149 0.188903 6 C py 159 0.118604 6 C s
152 0.113003 6 C px 122 -0.104707 5 C s
372 -0.098710 14 O s 154 0.094815 6 C pz
Vector 48 Occ=0.000000D+00 E= 9.846702D-03
MO Center= 3.0D-01, -1.2D+00, 4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.243851 10 N px 274 -0.229094 10 N pz
268 0.213044 10 N px 270 -0.200215 10 N pz
301 -0.161062 11 O px 340 -0.161866 13 O px
303 0.151374 11 O pz 342 0.152120 13 O pz
297 -0.144313 11 O px 336 -0.145008 13 O px
Vector 49 Occ=0.000000D+00 E= 2.876783D-02
MO Center= -9.0D-01, 5.0D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238890 2 N px 42 -0.224600 2 N pz
36 0.205672 2 N px 38 -0.193430 2 N pz
69 -0.157257 3 O px 11 -0.153493 1 O px
185 0.149638 7 C px 71 0.147895 3 O pz
13 0.144320 1 O pz 65 -0.140546 3 O px
Vector 50 Occ=0.000000D+00 E= 1.052173D-01
MO Center= -1.8D-02, -1.1D+00, 8.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.425084 16 H s 248 3.363327 9 C py
275 -3.033782 10 N s 219 -2.663467 8 C py
43 -2.449813 2 N s 130 -1.735894 5 C s
247 1.743262 9 C px 391 1.720685 15 H s
104 -1.580353 4 C pz 102 -1.547005 4 C px
Vector 51 Occ=0.000000D+00 E= 1.172910D-01
MO Center= 6.3D-01, 1.7D+00, 5.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.577436 15 H s 132 -3.651498 5 C py
133 3.574696 5 C pz 131 3.041048 5 C px
323 -2.656968 12 H s 159 -2.532727 6 C s
191 2.266942 7 C pz 43 -2.050156 2 N s
189 2.005302 7 C px 104 -1.852383 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.239980D-01
MO Center= 3.4D-02, 7.3D-02, 3.1D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.689252 16 H s 159 4.993390 6 C s
391 -4.877921 15 H s 248 4.577329 9 C py
133 -4.475042 5 C pz 130 -4.061385 5 C s
131 -4.036786 5 C px 188 3.848810 7 C s
101 -3.479583 4 C s 190 3.163173 7 C py
Vector 53 Occ=0.000000D+00 E= 1.268845D-01
MO Center= 3.5D-01, 3.0D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.583502 8 C px 220 -0.550385 8 C pz
247 -0.453114 9 C px 249 0.431678 9 C pz
131 0.350385 5 C px 160 -0.327832 6 C px
133 -0.325163 5 C pz 162 0.308762 6 C pz
214 0.286936 8 C px 216 -0.269574 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.384684D-01
MO Center= -2.0D-01, 6.7D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.857706 4 C px 104 -0.786650 4 C pz
247 -0.532379 9 C px 249 0.488431 9 C pz
131 -0.432408 5 C px 133 0.390948 5 C pz
44 -0.314709 2 N px 98 0.303560 4 C px
46 0.293332 2 N pz 100 -0.283026 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.537209D-01
MO Center= 4.6D-03, -3.9D-01, 4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.449360 10 N s 43 6.730700 2 N s
130 -4.166235 5 C s 219 3.828307 8 C py
101 -3.563391 4 C s 401 3.515484 16 H s
246 -2.983785 9 C s 104 2.541144 4 C pz
217 -2.451858 8 C s 102 2.428272 4 C px
Vector 56 Occ=0.000000D+00 E= 1.565545D-01
MO Center= -4.1D-01, -1.9D-01, -4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 5.280875 4 C pz 43 5.249908 2 N s
102 4.672217 4 C px 159 4.686241 6 C s
130 -4.521654 5 C s 219 -4.371467 8 C py
220 3.941559 8 C pz 275 -3.700344 10 N s
101 -3.666353 4 C s 218 3.307867 8 C px
Vector 57 Occ=0.000000D+00 E= 1.693845D-01
MO Center= -8.6D-02, 3.3D-02, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.427668 9 C px 249 -0.391006 9 C pz
189 0.342007 7 C px 191 -0.306042 7 C pz
131 0.213714 5 C px 243 -0.196880 9 C px
245 0.186861 9 C pz 133 -0.151504 5 C pz
127 -0.127378 5 C px 104 -0.119766 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.742100D-01
MO Center= 1.2D+00, 8.4D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.245214 6 C s 130 -4.754363 5 C s
191 -3.540174 7 C pz 101 -3.359546 4 C s
103 -3.205540 4 C py 189 -3.093765 7 C px
14 -2.883847 1 O s 133 -2.843593 5 C pz
188 2.837336 7 C s 219 -2.816096 8 C py
Vector 59 Occ=0.000000D+00 E= 1.979752D-01
MO Center= 1.6D-01, 5.7D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.031015 8 C px 220 -0.919826 8 C pz
102 -0.716019 4 C px 104 0.649827 4 C pz
191 -0.527686 7 C pz 189 0.515203 7 C px
131 -0.452244 5 C px 276 -0.428070 10 N px
278 0.389341 10 N pz 44 0.380341 2 N px
Vector 60 Occ=0.000000D+00 E= 2.006118D-01
MO Center= 1.5D-01, 8.1D-01, 7.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.494204 5 C s 159 -9.059339 6 C s
101 8.232599 4 C s 275 6.396070 10 N s
190 -5.730291 7 C py 162 5.667675 6 C pz
160 5.308955 6 C px 188 -5.148653 7 C s
103 4.974858 4 C py 133 4.512124 5 C pz
Vector 61 Occ=0.000000D+00 E= 2.013717D-01
MO Center= 2.3D-01, 7.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.986682 9 C px 249 -0.946077 9 C pz
160 -0.470375 6 C px 162 0.464168 6 C pz
189 -0.464361 7 C px 191 0.462478 7 C pz
104 0.345928 4 C pz 102 -0.338693 4 C px
218 0.208809 8 C px 220 -0.188043 8 C pz
Vector 62 Occ=0.000000D+00 E= 2.049372D-01
MO Center= -8.9D-02, 1.1D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.239306 2 N s 130 -11.265060 5 C s
159 10.562238 6 C s 101 -8.430319 4 C s
188 7.730749 7 C s 162 -6.346724 6 C pz
131 -6.176273 5 C px 133 -6.148703 5 C pz
160 -5.825191 6 C px 103 -5.549820 4 C py
Vector 63 Occ=0.000000D+00 E= 2.125468D-01
MO Center= -2.5D-01, -8.4D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.781583 2 N s 104 6.175715 4 C pz
275 -6.192293 10 N s 159 5.990221 6 C s
102 5.385874 4 C px 220 5.243654 8 C pz
218 4.712895 8 C px 103 -4.674701 4 C py
133 -4.383085 5 C pz 249 -4.313142 9 C pz
Vector 64 Occ=0.000000D+00 E= 2.228846D-01
MO Center= -9.9D-01, -1.0D+00, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.483061 9 C py 401 7.375001 16 H s
275 -5.625616 10 N s 219 -5.094027 8 C py
43 -3.454687 2 N s 14 3.314406 1 O s
130 -3.102314 5 C s 246 -2.936229 9 C s
247 2.687913 9 C px 220 2.474576 8 C pz
Vector 65 Occ=0.000000D+00 E= 2.331467D-01
MO Center= -3.3D-01, 1.8D+00, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.333555 6 C s 133 -12.123297 5 C pz
131 -11.161894 5 C px 188 10.836313 7 C s
130 -10.778186 5 C s 101 -9.956640 4 C s
190 8.185752 7 C py 391 -8.109087 15 H s
162 -6.843629 6 C pz 160 -6.303497 6 C px
Vector 66 Occ=0.000000D+00 E= 2.414249D-01
MO Center= 5.8D-02, 8.1D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.442805 4 C px 218 -2.435608 8 C px
189 2.417400 7 C px 104 -2.297375 4 C pz
191 -2.279856 7 C pz 220 2.287474 8 C pz
131 -1.789283 5 C px 133 1.697283 5 C pz
44 -0.574489 2 N px 46 0.539590 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.422388D-01
MO Center= 3.3D-01, 8.4D-01, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.980709 10 N s 391 7.455498 15 H s
132 -7.298152 5 C py 133 6.433318 5 C pz
248 -5.943820 9 C py 219 5.765345 8 C py
131 5.396543 5 C px 159 -5.140903 6 C s
103 4.936166 4 C py 304 -4.748790 11 O s
Vector 68 Occ=0.000000D+00 E= 2.473033D-01
MO Center= 1.5D-01, 6.7D-01, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.774008 9 C px 249 -2.625326 9 C pz
218 -2.299280 8 C px 220 2.115086 8 C pz
102 -1.921609 4 C px 104 1.824032 4 C pz
160 1.238077 6 C px 162 -1.079903 6 C pz
276 0.387517 10 N px 243 -0.336410 9 C px
Vector 69 Occ=0.000000D+00 E= 2.497479D-01
MO Center= 2.8D-01, 4.6D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.045512 10 N s 159 -10.199447 6 C s
130 8.811408 5 C s 101 6.511889 4 C s
219 6.255393 8 C py 132 5.250524 5 C py
304 -4.811151 11 O s 220 -4.716110 8 C pz
188 -4.482921 7 C s 162 4.349628 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.550292D-01
MO Center= 6.3D-01, -4.7D-01, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.326425 11 O s 343 -6.722848 13 O s
276 -5.096435 10 N px 278 -5.109017 10 N pz
401 -4.558315 16 H s 72 -3.448994 3 O s
188 3.447000 7 C s 277 -3.386813 10 N py
162 -2.869775 6 C pz 132 -2.695645 5 C py
Vector 71 Occ=0.000000D+00 E= 2.628183D-01
MO Center= 2.4D-01, 9.8D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.754782 10 N s 43 10.133845 2 N s
219 9.078689 8 C py 130 -8.557414 5 C s
188 6.504135 7 C s 101 -6.183946 4 C s
161 6.119074 6 C py 133 -6.074879 5 C pz
131 -5.927508 5 C px 14 -5.677131 1 O s
Vector 72 Occ=0.000000D+00 E= 2.648571D-01
MO Center= 4.2D-01, 1.0D+00, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.971114 8 C px 189 -5.618950 7 C px
220 -5.560956 8 C pz 102 5.447763 4 C px
104 -5.353284 4 C pz 191 5.364375 7 C pz
247 -4.990493 9 C px 249 4.775012 9 C pz
131 -4.693058 5 C px 160 4.621850 6 C px
Vector 73 Occ=0.000000D+00 E= 2.668323D-01
MO Center= 5.7D-02, 1.8D-01, 4.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.765299 2 N s 104 7.773094 4 C pz
102 7.470684 4 C px 72 -6.181719 3 O s
275 6.062382 10 N s 248 -5.264657 9 C py
401 -4.292926 16 H s 101 -3.853301 4 C s
131 -3.379360 5 C px 191 -3.332948 7 C pz
Vector 74 Occ=0.000000D+00 E= 2.787223D-01
MO Center= -1.4D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.169845 4 C px 218 2.139315 8 C px
104 -1.727492 4 C pz 220 -1.728484 8 C pz
247 -1.507265 9 C px 249 1.187326 9 C pz
44 -1.035600 2 N px 276 -1.035506 10 N px
131 -1.020823 5 C px 46 0.925254 2 N pz
Vector 75 Occ=0.000000D+00 E= 2.801312D-01
MO Center= 7.8D-02, -2.4D-01, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.324336 8 C pz 249 -7.959594 9 C pz
218 7.576824 8 C px 247 -7.344885 9 C px
304 6.964806 11 O s 104 6.176063 4 C pz
275 -6.090021 10 N s 276 -5.670658 10 N px
278 -5.672723 10 N pz 159 5.476594 6 C s
Vector 76 Occ=0.000000D+00 E= 2.835330D-01
MO Center= -2.3D-01, 4.5D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.214497 5 C s 103 12.494095 4 C py
45 -9.995363 2 N py 14 8.900326 1 O s
275 -8.875807 10 N s 101 8.078823 4 C s
188 -8.049564 7 C s 248 -7.971167 9 C py
159 -7.543776 6 C s 43 -7.485091 2 N s
Vector 77 Occ=0.000000D+00 E= 2.906803D-01
MO Center= 1.3D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.396300 2 N s 133 -7.302824 5 C pz
131 -7.071270 5 C px 104 6.827047 4 C pz
102 6.318601 4 C px 72 -6.261048 3 O s
101 -5.909711 4 C s 159 5.483606 6 C s
130 -5.305625 5 C s 45 -4.506155 2 N py
Vector 78 Occ=0.000000D+00 E= 2.991013D-01
MO Center= -6.0D-01, 3.8D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.017477 11 O s 343 -5.639925 13 O s
276 -4.900971 10 N px 278 -4.915695 10 N pz
277 -3.126402 10 N py 190 -3.108201 7 C py
14 3.044690 1 O s 219 3.013535 8 C py
189 -2.929952 7 C px 130 -2.908829 5 C s
Vector 79 Occ=0.000000D+00 E= 3.076609D-01
MO Center= 2.7D-01, 2.5D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.752176 6 C s 130 -21.657329 5 C s
101 -17.235310 4 C s 43 16.867314 2 N s
188 16.574267 7 C s 275 -15.269772 10 N s
162 -15.073297 6 C pz 131 -14.602199 5 C px
133 -14.479179 5 C pz 160 -13.655535 6 C px
Vector 80 Occ=0.000000D+00 E= 3.097564D-01
MO Center= 1.4D-01, 1.1D+00, 4.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.625035 5 C px 162 2.410983 6 C pz
102 -1.869571 4 C px 160 -1.851194 6 C px
133 -1.816557 5 C pz 247 1.720860 9 C px
249 -1.698059 9 C pz 104 1.473463 4 C pz
218 -1.439585 8 C px 191 -1.299950 7 C pz
Vector 81 Occ=0.000000D+00 E= 3.174798D-01
MO Center= 7.7D-01, -3.3D-01, 8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.674670 10 N s 130 -14.377392 5 C s
219 12.183979 8 C py 162 -10.677823 6 C pz
188 10.129670 7 C s 160 -9.320496 6 C px
101 -9.083700 4 C s 304 -8.537218 11 O s
161 8.199352 6 C py 132 -7.311588 5 C py
Vector 82 Occ=0.000000D+00 E= 3.212502D-01
MO Center= -3.8D-01, 1.1D+00, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.031815 6 C s 130 -26.479372 5 C s
188 25.617893 7 C s 101 -20.045729 4 C s
133 -17.338682 5 C pz 131 -17.209543 5 C px
162 -16.481997 6 C pz 43 -15.024133 2 N s
160 -14.810838 6 C px 190 13.514039 7 C py
Vector 83 Occ=0.000000D+00 E= 3.270147D-01
MO Center= -3.1D-02, -3.4D-01, -2.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.900690 11 O px 189 -0.861049 7 C px
307 -0.852347 11 O pz 102 0.827188 4 C px
191 0.825343 7 C pz 104 -0.715312 4 C pz
15 -0.656555 1 O px 17 0.611461 1 O pz
160 0.529576 6 C px 344 -0.461475 13 O px
Vector 84 Occ=0.000000D+00 E= 3.379199D-01
MO Center= -3.8D-01, -8.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.600480 4 C px 104 -3.405091 4 C pz
218 -3.393235 8 C px 220 3.194069 8 C pz
189 1.785128 7 C px 191 -1.707745 7 C pz
133 1.670870 5 C pz 131 -1.513752 5 C px
44 -1.356176 2 N px 46 1.243961 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.402085D-01
MO Center= -2.8D-01, 1.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.183992 5 C s 43 -13.104770 2 N s
101 12.646898 4 C s 159 -12.511466 6 C s
190 -10.747723 7 C py 188 -9.726752 7 C s
162 9.470363 6 C pz 160 8.734998 6 C px
131 6.722782 5 C px 133 6.713412 5 C pz
Vector 86 Occ=0.000000D+00 E= 3.448750D-01
MO Center= 1.4D-01, 7.2D-01, 9.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 47.018441 5 C s 159 -45.403014 6 C s
188 -39.877904 7 C s 101 35.604291 4 C s
162 30.833220 6 C pz 131 30.592708 5 C px
133 30.213543 5 C pz 160 27.292811 6 C px
132 24.568720 5 C py 161 -19.453668 6 C py
Vector 87 Occ=0.000000D+00 E= 3.583846D-01
MO Center= 7.7D-01, -2.8D-01, 8.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.196336 5 C s 159 -14.160311 6 C s
188 -13.083821 7 C s 101 12.483814 4 C s
162 10.650974 6 C pz 133 9.733091 5 C pz
131 9.579836 5 C px 160 9.606393 6 C px
190 -9.597854 7 C py 275 -7.752205 10 N s
Vector 88 Occ=0.000000D+00 E= 3.709695D-01
MO Center= -5.0D-01, -3.6D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.826573 7 C px 191 -2.471403 7 C pz
160 -2.017850 6 C px 162 1.979286 6 C pz
247 -1.427093 9 C px 131 1.326336 5 C px
220 1.249502 8 C pz 73 1.080790 3 O px
133 -1.071368 5 C pz 75 -1.051828 3 O pz
Vector 89 Occ=0.000000D+00 E= 3.719514D-01
MO Center= -8.2D-02, -4.1D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.261280 5 C s 249 -7.012385 9 C pz
247 -6.524321 9 C px 43 -6.087394 2 N s
101 5.240739 4 C s 304 4.958771 11 O s
401 -4.893834 16 H s 278 -4.335318 10 N pz
276 -4.190622 10 N px 190 -3.610286 7 C py
Vector 90 Occ=0.000000D+00 E= 3.772056D-01
MO Center= 8.7D-02, -2.5D-02, 9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.899494 6 C pz 160 7.145658 6 C px
130 7.104130 5 C s 304 6.204218 11 O s
189 -5.785820 7 C px 191 -5.718338 7 C pz
343 -5.653817 13 O s 132 5.596694 5 C py
159 -5.452490 6 C s 277 -5.404906 10 N py
Vector 91 Occ=0.000000D+00 E= 3.809629D-01
MO Center= -3.6D-01, 3.8D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.206223 5 C s 159 -24.666654 6 C s
101 21.124687 4 C s 188 -18.489966 7 C s
131 16.671360 5 C px 133 16.262351 5 C pz
132 15.583183 5 C py 162 15.224905 6 C pz
160 13.458942 6 C px 190 -12.530108 7 C py
Vector 92 Occ=0.000000D+00 E= 3.888511D-01
MO Center= -6.8D-01, 1.4D-02, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.279371 9 C py 130 -5.973299 5 C s
401 5.778612 16 H s 247 4.921544 9 C px
249 4.430954 9 C pz 190 4.219760 7 C py
219 -4.065496 8 C py 400 4.070060 16 H s
155 -3.706444 6 C s 391 3.652439 15 H s
Vector 93 Occ=0.000000D+00 E= 3.933449D-01
MO Center= 8.9D-01, -1.3D-01, 9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.413163 6 C s 130 20.857524 5 C s
101 16.916266 4 C s 188 -16.326208 7 C s
133 15.471972 5 C pz 131 15.123355 5 C px
162 12.000402 6 C pz 190 -11.895820 7 C py
160 10.737225 6 C px 103 8.657503 4 C py
Vector 94 Occ=0.000000D+00 E= 3.962855D-01
MO Center= 4.4D-01, -1.5D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.602807 10 N px 278 -2.548348 10 N pz
44 1.872098 2 N px 46 -1.768685 2 N pz
305 -1.528091 11 O px 307 1.434241 11 O pz
15 -1.243058 1 O px 17 1.165957 1 O pz
344 -0.978122 13 O px 373 0.940504 14 O px
Vector 95 Occ=0.000000D+00 E= 4.015767D-01
MO Center= 9.7D-02, 6.6D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.952822 6 C s 130 13.490278 5 C s
133 12.481454 5 C pz 101 11.769702 4 C s
131 11.738979 5 C px 190 -10.431503 7 C py
188 -9.876446 7 C s 162 8.064712 6 C pz
160 7.318448 6 C px 249 -7.147470 9 C pz
Vector 96 Occ=0.000000D+00 E= 4.073388D-01
MO Center= 9.6D-03, -9.7D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.878142 8 C px 220 -6.453319 8 C pz
276 -5.315553 10 N px 278 4.988388 10 N pz
189 -3.634258 7 C px 191 3.433628 7 C pz
44 3.392239 2 N px 46 -3.164660 2 N pz
102 -2.376441 4 C px 104 2.197576 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.082320D-01
MO Center= -2.0D-01, 6.3D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.365108 5 C s 159 -22.075230 6 C s
188 -17.993381 7 C s 103 16.914020 4 C py
133 16.384429 5 C pz 101 15.919651 4 C s
131 15.322345 5 C px 45 -12.015504 2 N py
162 10.817517 6 C pz 190 -10.194267 7 C py
Vector 98 Occ=0.000000D+00 E= 4.219187D-01
MO Center= 2.8D-01, 4.7D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.710426 5 C s 277 -6.965573 10 N py
343 -6.714115 13 O s 159 -6.443401 6 C s
219 6.132281 8 C py 190 -6.062884 7 C py
45 -5.211496 2 N py 103 5.078470 4 C py
162 4.915903 6 C pz 275 4.876519 10 N s
Vector 99 Occ=0.000000D+00 E= 4.306814D-01
MO Center= 4.9D-02, 3.0D-01, 2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.016378 4 C px 104 -5.581894 4 C pz
189 -5.190264 7 C px 218 5.052261 8 C px
191 4.871982 7 C pz 220 -4.607867 8 C pz
44 -4.401132 2 N px 247 -4.319760 9 C px
46 4.158463 2 N pz 249 4.007639 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.317519D-01
MO Center= 5.2D-01, -1.1D+00, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.987239 5 C s 159 -12.127243 6 C s
101 9.885798 4 C s 190 -8.441955 7 C py
188 -7.975490 7 C s 131 7.538349 5 C px
133 7.427960 5 C pz 162 7.117560 6 C pz
132 6.953547 5 C py 160 6.458801 6 C px
Vector 101 Occ=0.000000D+00 E= 4.403544D-01
MO Center= -1.9D-01, -3.4D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.748398 6 C s 103 -12.562079 4 C py
248 11.461136 9 C py 133 -11.350305 5 C pz
130 -11.097721 5 C s 131 -10.535613 5 C px
188 10.438953 7 C s 220 9.908465 8 C pz
101 -9.226516 4 C s 218 8.766703 8 C px
Vector 102 Occ=0.000000D+00 E= 4.479915D-01
MO Center= -1.8D-02, 6.3D-02, -2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.188151 5 C s 159 -20.050857 6 C s
190 -16.620223 7 C py 101 15.722728 4 C s
131 14.235709 5 C px 133 14.212287 5 C pz
162 14.143569 6 C pz 188 -14.179425 7 C s
160 12.752950 6 C px 103 11.166374 4 C py
Vector 103 Occ=0.000000D+00 E= 4.572813D-01
MO Center= 4.1D-01, -1.5D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.831584 6 C s 130 -23.829538 5 C s
101 -19.911692 4 C s 188 19.867620 7 C s
132 -18.308672 5 C py 162 -17.016965 6 C pz
131 -15.846923 5 C px 133 -15.133613 5 C pz
160 -15.105855 6 C px 161 10.263132 6 C py
Vector 104 Occ=0.000000D+00 E= 4.616476D-01
MO Center= 5.9D-01, 1.0D+00, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 6.510788 7 C py 45 6.114586 2 N py
103 -5.522231 4 C py 372 -5.496805 14 O s
159 4.818221 6 C s 130 -4.445257 5 C s
132 4.365065 5 C py 14 -3.988865 1 O s
43 3.892205 2 N s 161 -3.877463 6 C py
Vector 105 Occ=0.000000D+00 E= 4.659001D-01
MO Center= -1.6D-01, -9.8D-01, -8.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.228456 10 N s 219 7.570045 8 C py
304 -7.194193 11 O s 277 -6.857355 10 N py
159 -6.380319 6 C s 213 5.570249 8 C s
343 -5.577278 13 O s 14 5.328662 1 O s
104 -5.354332 4 C pz 103 5.307473 4 C py
Vector 106 Occ=0.000000D+00 E= 4.778347D-01
MO Center= -8.8D-01, 5.6D-01, -9.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.458928 6 C s 130 35.199408 5 C s
188 -29.718900 7 C s 133 27.446394 5 C pz
101 26.990013 4 C s 131 26.942717 5 C px
162 19.917636 6 C pz 160 17.717102 6 C px
190 -16.778796 7 C py 103 15.765726 4 C py
Vector 107 Occ=0.000000D+00 E= 4.973748D-01
MO Center= -5.4D-01, 2.2D-02, -5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.669953 2 N s 72 -8.219674 3 O s
159 -7.138287 6 C s 220 -7.036449 8 C pz
218 -6.151807 8 C px 249 6.041693 9 C pz
191 5.787420 7 C pz 278 5.570079 10 N pz
189 5.228616 7 C px 247 5.219157 9 C px
Vector 108 Occ=0.000000D+00 E= 5.043919D-01
MO Center= -1.2D-01, 1.3D-02, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.295614 2 N s 104 10.404143 4 C pz
219 -9.838399 8 C py 102 9.374955 4 C px
14 -9.322359 1 O s 248 8.343598 9 C py
46 -7.263663 2 N pz 44 -6.493633 2 N px
72 -6.371010 3 O s 249 -6.074556 9 C pz
Vector 109 Occ=0.000000D+00 E= 5.070992D-01
MO Center= -9.1D-02, -4.5D-01, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.356133 5 C s 188 -23.080979 7 C s
159 -22.792440 6 C s 133 20.383894 5 C pz
101 19.812356 4 C s 131 19.697773 5 C px
162 15.035349 6 C pz 160 13.268965 6 C px
190 -10.981318 7 C py 161 -9.788375 6 C py
Vector 110 Occ=0.000000D+00 E= 5.116879D-01
MO Center= 8.7D-01, 2.7D-01, 9.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.048735 10 N s 219 10.505508 8 C py
248 -7.222939 9 C py 372 -6.489962 14 O s
43 -5.954372 2 N s 72 5.443558 3 O s
220 -4.837925 8 C pz 304 -4.259681 11 O s
133 4.086923 5 C pz 191 4.003862 7 C pz
Vector 111 Occ=0.000000D+00 E= 5.267164D-01
MO Center= -3.5D-01, 2.0D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.351821 6 C s 275 -16.789716 10 N s
130 -14.572480 5 C s 101 -12.100210 4 C s
43 11.840451 2 N s 188 11.661662 7 C s
133 -10.018809 5 C pz 343 10.015927 13 O s
131 -9.745348 5 C px 249 6.747870 9 C pz
Vector 112 Occ=0.000000D+00 E= 5.350490D-01
MO Center= 1.1D-01, -7.6D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.991736 10 N s 343 -11.140320 13 O s
43 -10.827002 2 N s 372 -10.087132 14 O s
219 9.080523 8 C py 304 -8.486416 11 O s
104 -7.935948 4 C pz 102 -7.106987 4 C px
322 7.087197 12 H s 242 6.403836 9 C s
Vector 113 Occ=0.000000D+00 E= 5.554080D-01
MO Center= 5.8D-01, 3.8D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.448892 6 C s 275 -16.446192 10 N s
130 -14.914756 5 C s 101 -10.894862 4 C s
188 10.598319 7 C s 184 10.059387 7 C s
131 -9.738317 5 C px 103 -9.634698 4 C py
133 -9.634917 5 C pz 162 -8.876912 6 C pz
Vector 114 Occ=0.000000D+00 E= 5.669354D-01
MO Center= -2.6D-01, 6.0D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.375665 2 N s 275 -11.399277 10 N s
188 -9.293625 7 C s 242 8.510526 9 C s
126 -7.654100 5 C s 72 -7.210007 3 O s
130 7.236211 5 C s 343 6.857716 13 O s
104 6.194970 4 C pz 102 6.098091 4 C px
Vector 115 Occ=0.000000D+00 E= 5.832193D-01
MO Center= -4.4D-01, 4.5D-02, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.425397 2 N s 275 21.394235 10 N s
130 -18.354260 5 C s 14 -17.490908 1 O s
101 -11.254552 4 C s 304 -11.162386 11 O s
188 10.494350 7 C s 159 9.653460 6 C s
190 9.574182 7 C py 242 -9.596325 9 C s
Vector 116 Occ=0.000000D+00 E= 5.878315D-01
MO Center= -2.8D-01, 3.1D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.639781 3 O s 14 -8.233310 1 O s
45 8.018649 2 N py 155 5.669615 6 C s
130 -5.020324 5 C s 343 4.792961 13 O s
159 4.730152 6 C s 43 -4.443843 2 N s
188 3.916920 7 C s 103 -3.330132 4 C py
Vector 117 Occ=0.000000D+00 E= 5.979964D-01
MO Center= -6.9D-01, 2.8D-01, -7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.151828 3 O s 159 -17.062266 6 C s
45 16.093644 2 N py 188 -14.928407 7 C s
43 -14.538519 2 N s 133 13.661591 5 C pz
131 13.532073 5 C px 101 12.668107 4 C s
130 11.188302 5 C s 14 -10.318634 1 O s
Vector 118 Occ=0.000000D+00 E= 6.174849D-01
MO Center= 8.2D-01, -1.3D+00, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.716322 11 O s 343 -26.484318 13 O s
130 22.982769 5 C s 159 -22.050685 6 C s
276 -19.025915 10 N px 278 -19.070476 10 N pz
101 18.907033 4 C s 162 18.026957 6 C pz
190 -17.304678 7 C py 131 16.195150 5 C px
Vector 119 Occ=0.000000D+00 E= 6.257202D-01
MO Center= 1.8D-01, 4.5D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.746689 4 C px 104 -1.651679 4 C pz
218 1.491912 8 C px 220 -1.425722 8 C pz
249 1.267231 9 C pz 247 -1.213927 9 C px
131 -0.973885 5 C px 44 -0.741462 2 N px
46 0.700047 2 N pz 133 0.689873 5 C pz
Vector 120 Occ=0.000000D+00 E= 6.361339D-01
MO Center= -3.4D-01, -6.0D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.322838 9 C px 102 2.186875 4 C px
249 2.037279 9 C pz 104 -1.945039 4 C pz
218 1.889489 8 C px 220 -1.674730 8 C pz
276 -1.194509 10 N px 44 -1.160669 2 N px
131 -1.135492 5 C px 133 1.114776 5 C pz
Vector 121 Occ=0.000000D+00 E= 6.390166D-01
MO Center= -6.3D-01, 8.7D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.709589 1 O s 45 -20.319485 2 N py
72 -15.233318 3 O s 304 -12.870731 11 O s
275 12.572800 10 N s 43 -10.674624 2 N s
249 10.132287 9 C pz 104 -9.092540 4 C pz
132 -9.136902 5 C py 219 8.968573 8 C py
Vector 122 Occ=0.000000D+00 E= 6.602515D-01
MO Center= -4.1D-01, -2.2D-03, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.178549 2 N s 97 -10.745939 4 C s
130 -10.767981 5 C s 159 9.915889 6 C s
45 -9.364697 2 N py 101 -9.074993 4 C s
132 -8.591602 5 C py 72 -8.500230 3 O s
188 7.857023 7 C s 275 -7.869595 10 N s
Vector 123 Occ=0.000000D+00 E= 6.616851D-01
MO Center= -2.5D-01, 1.4D+00, -4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.044698 2 N s 155 9.660486 6 C s
104 8.378751 4 C pz 102 7.771863 4 C px
126 -6.819393 5 C s 97 -5.931897 4 C s
249 -5.332779 9 C pz 275 4.933614 10 N s
247 -4.781570 9 C px 72 -4.155563 3 O s
Vector 124 Occ=0.000000D+00 E= 6.647671D-01
MO Center= -2.5D-01, 1.6D+00, -4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.978353 5 C px 133 -0.901359 5 C pz
127 -0.815193 5 C px 44 0.755214 2 N px
129 0.739920 5 C pz 46 -0.707999 2 N pz
104 0.664153 4 C pz 102 -0.626258 4 C px
100 0.478658 4 C pz 98 -0.471273 4 C px
Vector 125 Occ=0.000000D+00 E= 6.735773D-01
MO Center= 7.3D-01, -6.1D-02, 9.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.593165 10 N s 155 9.899690 6 C s
184 -9.060500 7 C s 213 -8.424566 8 C s
304 -7.546861 11 O s 219 6.583947 8 C py
220 -4.849758 8 C pz 218 -4.479533 8 C px
277 4.040384 10 N py 278 3.803708 10 N pz
Vector 126 Occ=0.000000D+00 E= 6.739345D-01
MO Center= 6.6D-01, 3.3D-01, 4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.706604 6 C s 130 4.363158 5 C s
304 3.986651 11 O s 184 3.205873 7 C s
275 -3.094191 10 N s 276 -2.981449 10 N px
101 2.768343 4 C s 343 -2.709371 13 O s
278 -2.441464 10 N pz 190 -2.255829 7 C py
Vector 127 Occ=0.000000D+00 E= 6.740787D-01
MO Center= 5.7D-01, 7.0D-01, 5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.551991 5 C s 159 -5.960892 6 C s
322 5.583303 12 H s 343 -5.428528 13 O s
45 -5.265396 2 N py 103 4.261158 4 C py
101 4.131885 4 C s 275 4.110669 10 N s
14 3.930276 1 O s 72 -3.512781 3 O s
Vector 128 Occ=0.000000D+00 E= 7.128708D-01
MO Center= 7.5D-01, 5.8D-01, 7.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.229070 7 C s 213 -11.646793 8 C s
159 -9.260694 6 C s 188 -8.363299 7 C s
130 7.882395 5 C s 133 7.892660 5 C pz
131 7.471321 5 C px 101 7.308131 4 C s
43 -5.712750 2 N s 126 -5.597932 5 C s
Vector 129 Occ=0.000000D+00 E= 7.215368D-01
MO Center= 4.9D-01, 6.0D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.774394 2 N px 46 -0.747004 2 N pz
131 0.733441 5 C px 98 -0.703563 4 C px
100 0.641961 4 C pz 162 0.600330 6 C pz
218 0.598441 8 C px 156 0.589234 6 C px
133 -0.572093 5 C pz 158 -0.564059 6 C pz
Vector 130 Occ=0.000000D+00 E= 7.292307D-01
MO Center= 6.4D-01, 1.0D+00, 5.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.200838 5 C s 159 -23.309226 6 C s
101 17.526201 4 C s 188 -17.415346 7 C s
162 15.492081 6 C pz 160 13.908405 6 C px
131 12.985292 5 C px 133 12.666226 5 C pz
190 -12.293929 7 C py 132 12.073167 5 C py
Vector 131 Occ=0.000000D+00 E= 7.345851D-01
MO Center= 3.0D-01, 3.3D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.275833 8 C px 216 -1.147172 8 C pz
276 -0.867327 10 N px 185 -0.839150 7 C px
278 0.770906 10 N pz 187 0.759545 7 C pz
127 0.734327 5 C px 129 -0.721273 5 C pz
133 0.702138 5 C pz 131 -0.612675 5 C px
Vector 132 Occ=0.000000D+00 E= 7.486479D-01
MO Center= -2.1D-01, 3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.428754 4 C s 43 14.161294 2 N s
155 -11.929045 6 C s 242 10.916801 9 C s
126 10.681276 5 C s 213 -9.616306 8 C s
184 8.167761 7 C s 275 7.826399 10 N s
14 -5.595834 1 O s 130 -5.133780 5 C s
Vector 133 Occ=0.000000D+00 E= 7.564445D-01
MO Center= -1.3D-01, 1.1D+00, -2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.210986 4 C px 100 -1.155783 4 C pz
243 -0.843845 9 C px 245 0.797207 9 C pz
185 0.717439 7 C px 44 -0.690417 2 N px
187 -0.686957 7 C pz 46 0.673222 2 N pz
156 -0.630749 6 C px 189 -0.624512 7 C px
Vector 134 Occ=0.000000D+00 E= 7.734376D-01
MO Center= 2.5D-01, 3.4D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.056411 6 C s 130 17.180385 5 C s
101 13.606155 4 C s 133 13.537908 5 C pz
131 12.792929 5 C px 188 -12.551966 7 C s
103 11.030995 4 C py 190 -10.940701 7 C py
248 -9.867792 9 C py 162 9.203152 6 C pz
Vector 135 Occ=0.000000D+00 E= 7.887536D-01
MO Center= 3.0D-01, -2.4D-02, 3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.817323 7 C s 372 -10.350631 14 O s
322 9.874233 12 H s 43 6.207365 2 N s
97 -5.185470 4 C s 104 5.091432 4 C pz
14 -4.821058 1 O s 102 4.421954 4 C px
126 4.192414 5 C s 159 4.005345 6 C s
Vector 136 Occ=0.000000D+00 E= 7.912033D-01
MO Center= -2.6D-01, 1.3D+00, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.031957 5 C s 132 11.993153 5 C py
97 -10.687356 4 C s 322 -8.582274 12 H s
130 6.932958 5 C s 162 6.446773 6 C pz
159 -6.031702 6 C s 390 -6.049819 15 H s
43 5.941985 2 N s 160 5.753756 6 C px
Vector 137 Occ=0.000000D+00 E= 7.990963D-01
MO Center= 1.9D-01, 8.3D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.551332 6 C pz 131 1.504546 5 C px
160 -1.430052 6 C px 156 1.363550 6 C px
185 -1.344831 7 C px 187 1.272002 7 C pz
133 -1.265075 5 C pz 158 -1.247426 6 C pz
189 1.218271 7 C px 127 -1.172827 5 C px
Vector 138 Occ=0.000000D+00 E= 8.056294D-01
MO Center= 1.1D-01, 7.5D-01, 3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.743898 10 N px 156 0.569433 6 C px
97 -0.556734 4 C s 184 -0.555641 7 C s
247 0.521998 9 C px 189 0.501987 7 C px
162 0.499095 6 C pz 158 -0.494802 6 C pz
218 -0.473214 8 C px 102 -0.441428 4 C px
Vector 139 Occ=0.000000D+00 E= 8.073160D-01
MO Center= -1.7D-02, 4.9D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.557888 7 C s 97 12.877223 4 C s
213 -12.088569 8 C s 155 -9.781034 6 C s
43 -8.642790 2 N s 275 8.375749 10 N s
343 -6.240471 13 O s 249 -6.175423 9 C pz
247 -5.465687 9 C px 271 -4.776065 10 N s
Vector 140 Occ=0.000000D+00 E= 8.488335D-01
MO Center= 6.5D-02, -4.5D-02, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.990200 7 C s 126 -6.975759 5 C s
155 -6.550527 6 C s 39 -6.226544 2 N s
275 -6.157402 10 N s 271 6.102760 10 N s
130 5.653272 5 C s 97 4.676817 4 C s
188 -4.358744 7 C s 248 -3.767771 9 C py
Vector 141 Occ=0.000000D+00 E= 8.552602D-01
MO Center= -5.6D-01, 9.9D-02, -6.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.256667 8 C s 39 8.759342 2 N s
130 8.078485 5 C s 275 -7.376599 10 N s
372 6.385994 14 O s 322 -6.221682 12 H s
101 5.744892 4 C s 242 -4.917742 9 C s
184 -4.799145 7 C s 162 4.689402 6 C pz
Vector 142 Occ=0.000000D+00 E= 8.608606D-01
MO Center= 2.9D-01, -5.5D-01, 3.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.629157 4 C s 271 9.269410 10 N s
43 -6.575678 2 N s 155 5.795298 6 C s
130 4.811605 5 C s 242 -4.751998 9 C s
244 -4.664222 9 C py 343 -4.050160 13 O s
39 3.833569 2 N s 372 -3.668161 14 O s
Vector 143 Occ=0.000000D+00 E= 8.853848D-01
MO Center= 1.6D-01, 1.6D+00, 3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.716628 5 C s 155 -10.618097 6 C s
97 7.980222 4 C s 213 7.384348 8 C s
322 -6.606048 12 H s 242 -5.114264 9 C s
158 4.662849 6 C pz 43 -4.474445 2 N s
156 4.355962 6 C px 127 3.954568 5 C px
Vector 144 Occ=0.000000D+00 E= 8.895668D-01
MO Center= 7.3D-01, 2.7D-01, 7.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.778202 8 C px 220 -1.711000 8 C pz
189 -1.598973 7 C px 191 1.499206 7 C pz
276 -1.465618 10 N px 278 1.416457 10 N pz
160 0.931774 6 C px 162 -0.792907 6 C pz
127 0.718934 5 C px 131 -0.639733 5 C px
Vector 145 Occ=0.000000D+00 E= 8.931882D-01
MO Center= 1.2D-01, 3.4D-01, 8.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.170043 6 C s 126 -14.602509 5 C s
184 -13.838084 7 C s 242 9.720119 9 C s
213 5.903273 8 C s 215 4.915884 8 C py
185 4.281426 7 C px 187 4.156636 7 C pz
128 3.991833 5 C py 186 3.993250 7 C py
Vector 146 Occ=0.000000D+00 E= 8.987433D-01
MO Center= -1.7D-01, 4.8D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.041953 4 C px 104 -1.010975 4 C pz
44 -0.888290 2 N px 46 0.860152 2 N pz
40 0.655682 2 N px 42 -0.634504 2 N pz
158 -0.510887 6 C pz 214 0.513322 8 C px
127 -0.503392 5 C px 156 0.502458 6 C px
Vector 147 Occ=0.000000D+00 E= 9.187705D-01
MO Center= 6.3D-01, 2.2D-02, 6.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.865701 8 C pz 214 0.810199 8 C px
272 -0.582251 10 N px 187 0.575985 7 C pz
185 -0.571441 7 C px 274 0.564812 10 N pz
112 0.493151 4 C dxy 115 -0.447070 4 C dyz
327 -0.448251 12 H px 329 0.423497 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.239555D-01
MO Center= -2.0D-02, 2.2D-01, -3.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.420579 9 C s 97 -18.859665 4 C s
213 -18.266329 8 C s 155 -17.888239 6 C s
126 15.129645 5 C s 184 13.098212 7 C s
271 6.644112 10 N s 244 4.972503 9 C py
304 -4.833903 11 O s 39 4.297012 2 N s
Vector 149 Occ=0.000000D+00 E= 9.446448D-01
MO Center= 3.0D-01, -6.2D-01, 3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.029867 8 C px 220 -1.887610 8 C pz
276 -1.596145 10 N px 278 1.578337 10 N pz
272 1.126226 10 N px 274 -1.115119 10 N pz
189 -0.891354 7 C px 249 0.877609 9 C pz
191 0.852579 7 C pz 247 -0.757726 9 C px
Vector 150 Occ=0.000000D+00 E= 9.472785D-01
MO Center= -5.3D-02, 7.2D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.486549 5 C s 97 -10.847542 4 C s
99 -10.272026 4 C py 130 8.650427 5 C s
159 -7.718805 6 C s 184 7.337582 7 C s
128 -6.780505 5 C py 101 6.548392 4 C s
188 -6.527893 7 C s 131 5.975109 5 C px
Vector 151 Occ=0.000000D+00 E= 9.673930D-01
MO Center= -6.6D-01, 6.5D-01, -7.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.738574 4 C px 44 1.654154 2 N px
104 1.587730 4 C pz 46 -1.525025 2 N pz
40 -1.208803 2 N px 42 1.124136 2 N pz
218 0.978299 8 C px 276 -0.942393 10 N px
220 -0.932835 8 C pz 278 0.915827 10 N pz
Vector 152 Occ=0.000000D+00 E= 9.688576D-01
MO Center= -1.7D-01, 5.1D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.419440 9 C s 213 -13.658516 8 C s
99 11.850865 4 C py 186 -9.641148 7 C py
184 8.424928 7 C s 215 -8.175126 8 C py
97 -6.754612 4 C s 244 5.900431 9 C py
129 4.367522 5 C pz 127 4.271108 5 C px
Vector 153 Occ=0.000000D+00 E= 9.811877D-01
MO Center= 5.6D-02, -3.6D-01, 9.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.764114 8 C px 220 -1.630633 8 C pz
102 -1.458546 4 C px 276 -1.406733 10 N px
104 1.397754 4 C pz 278 1.295942 10 N pz
44 1.227008 2 N px 46 -1.179286 2 N pz
272 0.983460 10 N px 274 -0.925747 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.005779D+00
MO Center= -3.2D-01, 3.4D-01, -3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -8.967825 9 C s 213 8.860859 8 C s
43 6.875636 2 N s 372 -6.199057 14 O s
184 5.994692 7 C s 72 -5.489450 3 O s
130 4.955239 5 C s 248 -4.732460 9 C py
187 4.295664 7 C pz 185 4.228566 7 C px
Vector 155 Occ=0.000000D+00 E= 1.029230D+00
MO Center= 6.7D-01, -3.7D-01, 7.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -12.696174 7 C py 155 11.566164 6 C s
275 8.308312 10 N s 215 -7.636019 8 C py
242 -7.126049 9 C s 97 7.090156 4 C s
214 -6.578214 8 C px 216 -6.249264 8 C pz
157 -6.024919 6 C py 128 5.586723 5 C py
Vector 156 Occ=0.000000D+00 E= 1.034205D+00
MO Center= 3.8D-01, 3.9D-01, 3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.558084 4 C s 39 6.206305 2 N s
275 5.309843 10 N s 155 -4.585072 6 C s
100 3.554194 4 C pz 190 3.485996 7 C py
98 3.262852 4 C px 186 3.276370 7 C py
159 2.950550 6 C s 219 -2.883850 8 C py
Vector 157 Occ=0.000000D+00 E= 1.049658D+00
MO Center= 1.9D-01, -3.1D-01, 2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.449376 8 C s 271 -8.801112 10 N s
155 -8.590818 6 C s 186 7.291691 7 C py
130 7.052042 5 C s 372 6.751087 14 O s
39 -6.430108 2 N s 97 6.087818 4 C s
159 -5.898124 6 C s 188 -5.865982 7 C s
Vector 158 Occ=0.000000D+00 E= 1.063329D+00
MO Center= -2.0D-01, 2.2D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.859464 8 C s 97 -7.836554 4 C s
43 -5.937343 2 N s 39 5.621300 2 N s
271 -5.590467 10 N s 372 -4.381847 14 O s
186 4.113749 7 C py 128 -3.666364 5 C py
275 3.360780 10 N s 14 3.084714 1 O s
Vector 159 Occ=0.000000D+00 E= 1.109764D+00
MO Center= 1.5D-02, -3.5D-01, 4.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.488216 9 C px 98 -1.278638 4 C px
245 -1.113702 9 C pz 100 0.899671 4 C pz
129 -0.568602 5 C pz 216 0.532463 8 C pz
249 0.522204 9 C pz 405 -0.481442 16 H px
227 0.464971 8 C dxx 112 0.447394 4 C dxy
Vector 160 Occ=0.000000D+00 E= 1.112984D+00
MO Center= 2.8D-01, 3.3D-01, 2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.446094 8 C s 184 -8.722108 7 C s
155 6.833640 6 C s 187 5.303149 7 C pz
185 4.724474 7 C px 99 3.704840 4 C py
245 -3.582813 9 C pz 243 -3.345406 9 C px
215 3.295004 8 C py 126 -3.163250 5 C s
Vector 161 Occ=0.000000D+00 E= 1.134498D+00
MO Center= -4.0D-01, 6.0D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.085831 5 C px 129 -0.996535 5 C pz
214 0.715018 8 C px 216 -0.680726 8 C pz
98 -0.663847 4 C px 100 0.504294 4 C pz
115 0.499802 4 C dyz 112 -0.492930 4 C dxy
395 -0.491363 15 H px 397 0.460961 15 H pz
Vector 162 Occ=0.000000D+00 E= 1.144460D+00
MO Center= -4.8D-02, 2.2D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.079158 5 C s 155 -13.145042 6 C s
97 -8.194313 4 C s 213 -7.842785 8 C s
100 -7.667758 4 C pz 98 -7.279085 4 C px
184 6.821002 7 C s 43 -5.634603 2 N s
242 5.430097 9 C s 39 -4.883773 2 N s
Vector 163 Occ=0.000000D+00 E= 1.158594D+00
MO Center= 2.3D-01, -3.8D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.903305 4 C px 243 -0.840864 9 C px
245 0.678063 9 C pz 405 0.631481 16 H px
199 0.627368 7 C dxy 202 -0.614392 7 C dyz
301 0.602684 11 O px 407 -0.597403 16 H pz
100 -0.593462 4 C pz 303 -0.561449 11 O pz
Vector 164 Occ=0.000000D+00 E= 1.165730D+00
MO Center= 8.8D-01, -8.8D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -16.663267 9 C s 155 16.359993 6 C s
184 -14.386787 7 C s 215 13.758763 8 C py
126 -10.836113 5 C s 97 10.608921 4 C s
213 8.644076 8 C s 244 -8.352936 9 C py
187 6.451581 7 C pz 372 -6.266250 14 O s
Vector 165 Occ=0.000000D+00 E= 1.173400D+00
MO Center= 3.3D-01, -6.9D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.697202 10 N s 184 16.471250 7 C s
155 -14.832313 6 C s 159 13.597094 6 C s
242 13.328382 9 C s 215 -11.948449 8 C py
275 -10.143834 10 N s 130 -10.080799 5 C s
97 -9.398160 4 C s 126 8.991609 5 C s
Vector 166 Occ=0.000000D+00 E= 1.176714D+00
MO Center= -3.9D-01, -8.2D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.764315 13 O px 342 -0.645479 13 O pz
11 0.605287 1 O px 271 -0.590078 10 N s
69 -0.567744 3 O px 13 -0.542524 1 O pz
301 -0.524397 11 O px 184 0.514082 7 C s
71 0.507287 3 O pz 54 -0.502685 2 N dxy
Vector 167 Occ=0.000000D+00 E= 1.185179D+00
MO Center= -8.2D-01, -2.1D-02, -8.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.640134 3 O px 71 0.612633 3 O pz
11 0.601201 1 O px 13 -0.555193 1 O pz
256 -0.507150 9 C dxx 261 0.508938 9 C dzz
73 0.447601 3 O px 340 -0.444291 13 O px
15 -0.439976 1 O px 199 0.425381 7 C dxy
Vector 168 Occ=0.000000D+00 E= 1.187323D+00
MO Center= 8.0D-02, 2.3D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.081414 5 C s 39 15.346229 2 N s
155 13.134160 6 C s 242 -9.748793 9 C s
100 8.822575 4 C pz 98 8.186846 4 C px
213 7.939089 8 C s 129 -6.759713 5 C pz
127 -5.988754 5 C px 368 -4.375039 14 O s
Vector 169 Occ=0.000000D+00 E= 1.197204D+00
MO Center= -1.5D+00, 5.0D-01, -1.7D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.498666 6 C s 130 14.010789 5 C s
188 -12.599188 7 C s 101 11.096380 4 C s
133 11.087484 5 C pz 131 10.871471 5 C px
43 -8.962883 2 N s 162 8.065181 6 C pz
72 7.641015 3 O s 160 7.176342 6 C px
Vector 170 Occ=0.000000D+00 E= 1.205510D+00
MO Center= -5.6D-01, -6.6D-01, -5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.066894 8 C px 220 -1.044789 8 C pz
247 -0.933055 9 C px 249 0.913436 9 C pz
340 -0.816648 13 O px 276 -0.780711 10 N px
342 0.761028 13 O pz 278 0.722680 10 N pz
344 0.709561 13 O px 257 -0.697444 9 C dxy
Vector 171 Occ=0.000000D+00 E= 1.217745D+00
MO Center= -1.7D+00, 8.5D-01, -1.9D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.682661 2 N px 46 -1.586012 2 N pz
11 1.125417 1 O px 15 -1.089922 1 O px
13 -1.067051 1 O pz 17 1.034097 1 O pz
73 -0.836635 3 O px 69 0.815746 3 O px
71 -0.770433 3 O pz 75 0.774283 3 O pz
Vector 172 Occ=0.000000D+00 E= 1.218195D+00
MO Center= -6.3D-02, 2.1D-01, -8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.705344 4 C s 155 11.167694 6 C s
159 10.323830 6 C s 126 -9.268412 5 C s
130 -8.895131 5 C s 133 -7.791434 5 C pz
184 -7.667838 7 C s 131 -7.435076 5 C px
188 7.137793 7 C s 101 -7.100185 4 C s
Vector 173 Occ=0.000000D+00 E= 1.221561D+00
MO Center= 1.1D+00, -1.6D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.490164 10 N px 278 -1.390332 10 N pz
301 1.131744 11 O px 303 -1.055121 11 O pz
305 -1.003063 11 O px 307 0.925515 11 O pz
340 0.823622 13 O px 344 -0.793139 13 O px
342 -0.771174 13 O pz 346 0.745533 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.241050D+00
MO Center= 5.2D-01, -3.4D-01, 5.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.395623 4 C s 213 9.256236 8 C s
242 -8.628471 9 C s 126 -8.417512 5 C s
275 8.062134 10 N s 343 -7.600200 13 O s
100 6.015746 4 C pz 98 5.918446 4 C px
128 5.482771 5 C py 188 5.422006 7 C s
Vector 175 Occ=0.000000D+00 E= 1.253014D+00
MO Center= -5.9D-02, -4.9D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.693393 9 C s 72 10.829753 3 O s
43 -10.720922 2 N s 275 9.873423 10 N s
97 -9.366844 4 C s 155 -7.802332 6 C s
126 7.751230 5 C s 343 -7.671653 13 O s
100 -5.991232 4 C pz 45 5.912783 2 N py
Vector 176 Occ=0.000000D+00 E= 1.260545D+00
MO Center= -9.1D-02, -6.6D-01, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.948597 9 C s 97 -16.203048 4 C s
155 -11.968324 6 C s 126 11.188375 5 C s
213 -8.519017 8 C s 343 7.850548 13 O s
100 -7.748736 4 C pz 244 7.535627 9 C py
304 -7.260958 11 O s 98 -7.136792 4 C px
Vector 177 Occ=0.000000D+00 E= 1.262483D+00
MO Center= 1.6D+00, 6.0D-01, 1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.224600 7 C px 191 -2.147418 7 C pz
218 -1.890768 8 C px 220 1.829275 8 C pz
369 1.519563 14 O px 371 -1.421129 14 O pz
373 -1.225708 14 O px 375 1.166194 14 O pz
102 -1.105893 4 C px 104 1.014698 4 C pz
Vector 178 Occ=0.000000D+00 E= 1.270156D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.231328 8 C s 155 15.143347 6 C s
242 -13.980110 9 C s 184 -13.812834 7 C s
215 8.974440 8 C py 126 -7.585756 5 C s
159 -6.718034 6 C s 97 6.414878 4 C s
130 6.386956 5 C s 244 -6.322087 9 C py
Vector 179 Occ=0.000000D+00 E= 1.277365D+00
MO Center= -4.6D-01, 6.8D-01, -5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.204028 4 C px 104 -1.138622 4 C pz
141 -0.911546 5 C dxy 44 -0.875748 2 N px
98 -0.859097 4 C px 100 0.832923 4 C pz
46 0.817426 2 N pz 144 0.819994 5 C dyz
40 0.793160 2 N px 247 -0.782781 9 C px
Vector 180 Occ=0.000000D+00 E= 1.282144D+00
MO Center= -5.6D-01, -7.6D-02, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.493399 1 O s 304 -13.588853 11 O s
43 -12.780304 2 N s 343 8.519176 13 O s
45 -7.621124 2 N py 39 -7.557466 2 N s
155 -7.520870 6 C s 97 6.759553 4 C s
276 6.546850 10 N px 278 6.562035 10 N pz
Vector 181 Occ=0.000000D+00 E= 1.296955D+00
MO Center= 6.5D-02, 1.8D-01, 5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.487308 8 C s 184 -8.869059 7 C s
159 8.395302 6 C s 186 7.559833 7 C py
130 -6.836110 5 C s 14 -6.475639 1 O s
245 -6.302317 9 C pz 155 -6.248840 6 C s
243 -5.976911 9 C px 242 -5.907440 9 C s
Vector 182 Occ=0.000000D+00 E= 1.306775D+00
MO Center= -1.9D-01, 4.1D-01, -2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.435360 9 C s 126 -8.661219 5 C s
72 -7.392599 3 O s 155 -6.785775 6 C s
184 -5.937754 7 C s 43 5.541910 2 N s
99 5.055816 4 C py 130 4.981752 5 C s
45 -4.521597 2 N py 343 -4.535562 13 O s
Vector 183 Occ=0.000000D+00 E= 1.318212D+00
MO Center= 1.2D-01, -3.9D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.886921 8 C px 220 -1.792754 8 C pz
189 -1.459351 7 C px 247 -1.448988 9 C px
102 1.431095 4 C px 191 1.393145 7 C pz
249 1.365472 9 C pz 104 -1.339443 4 C pz
214 -1.212021 8 C px 216 1.150088 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.322789D+00
MO Center= 4.0D-02, 3.7D-01, 8.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.628212 9 C s 130 8.842077 5 C s
97 -8.596883 4 C s 14 7.333071 1 O s
72 -7.101066 3 O s 159 -6.974840 6 C s
244 6.823025 9 C py 45 -6.778004 2 N py
213 -6.608726 8 C s 343 -5.806246 13 O s
Vector 185 Occ=0.000000D+00 E= 1.338306D+00
MO Center= 1.6D-02, -4.4D-01, 5.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.126799 9 C s 275 -17.302297 10 N s
97 -14.470944 4 C s 304 10.995544 11 O s
184 10.350504 7 C s 244 9.988699 9 C py
14 9.736011 1 O s 43 -9.134293 2 N s
99 8.649028 4 C py 271 -8.318278 10 N s
Vector 186 Occ=0.000000D+00 E= 1.346722D+00
MO Center= 2.2D-01, -4.2D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.643209 13 O s 242 9.189068 9 C s
43 -8.289406 2 N s 275 -8.060304 10 N s
215 -5.910468 8 C py 213 -5.173660 8 C s
184 5.050676 7 C s 10 -5.019854 1 O s
368 5.014540 14 O s 278 4.613695 10 N pz
Vector 187 Occ=0.000000D+00 E= 1.357347D+00
MO Center= 1.3D-01, -5.5D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.229292 2 N s 130 -14.139381 5 C s
184 13.866856 7 C s 159 13.050617 6 C s
304 -12.583062 11 O s 343 12.280065 13 O s
101 -11.326253 4 C s 242 -11.241691 9 C s
72 -10.957075 3 O s 131 -10.674025 5 C px
Vector 188 Occ=0.000000D+00 E= 1.383472D+00
MO Center= -1.6D-01, -3.0D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.399601 3 O s 14 -8.411583 1 O s
45 7.311185 2 N py 97 6.893235 4 C s
159 -6.434157 6 C s 244 -5.871612 9 C py
99 -5.057549 4 C py 242 -4.953157 9 C s
101 4.590306 4 C s 271 4.602298 10 N s
Vector 189 Occ=0.000000D+00 E= 1.394273D+00
MO Center= 2.2D-01, 7.9D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.066527 6 C dxx 174 -1.067274 6 C dzz
261 -0.798171 9 C dzz 257 -0.788801 9 C dxy
256 0.761321 9 C dxx 127 0.724774 5 C px
140 0.678082 5 C dxx 227 0.648440 8 C dxx
129 -0.639994 5 C pz 145 -0.637089 5 C dzz
Vector 190 Occ=0.000000D+00 E= 1.402005D+00
MO Center= 6.6D-01, -9.3D-02, 7.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.877568 10 N s 304 -11.327533 11 O s
130 -11.220358 5 C s 188 8.964982 7 C s
101 -8.672498 4 C s 213 -7.765829 8 C s
45 -7.616075 2 N py 219 7.575228 8 C py
159 7.203250 6 C s 99 6.966960 4 C py
Vector 191 Occ=0.000000D+00 E= 1.411140D+00
MO Center= -1.3D-01, -4.5D-01, -9.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.449584 10 N s 339 6.412139 13 O s
343 -6.323028 13 O s 97 -5.977217 4 C s
213 -5.601654 8 C s 242 4.712634 9 C s
68 3.895360 3 O s 271 -3.359510 10 N s
159 -3.324306 6 C s 72 -3.280856 3 O s
Vector 192 Occ=0.000000D+00 E= 1.416260D+00
MO Center= -1.5D-01, 7.6D-01, -2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.374778 6 C s 242 -9.159405 9 C s
159 8.439498 6 C s 43 7.403939 2 N s
99 -7.266172 4 C py 130 -6.879179 5 C s
126 -6.805736 5 C s 72 -6.718949 3 O s
101 -6.453074 4 C s 133 -6.325865 5 C pz
Vector 193 Occ=0.000000D+00 E= 1.426586D+00
MO Center= -1.5D-01, -2.3D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.485015 11 O s 14 11.401755 1 O s
343 -10.962769 13 O s 155 -8.667469 6 C s
300 -8.540444 11 O s 45 -7.846519 2 N py
10 -6.809755 1 O s 72 -6.082351 3 O s
339 6.108417 13 O s 276 -5.783896 10 N px
Vector 194 Occ=0.000000D+00 E= 1.432457D+00
MO Center= 5.3D-02, 9.0D-01, -3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.434053 6 C dxy 173 -1.400779 6 C dyz
156 -1.221451 6 C px 158 1.136463 6 C pz
185 1.065580 7 C px 187 -0.966952 7 C pz
141 -0.944656 5 C dxy 144 0.793253 5 C dyz
260 0.770412 9 C dyz 127 0.733256 5 C px
Vector 195 Occ=0.000000D+00 E= 1.435398D+00
MO Center= -2.4D-01, 1.4D-01, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.585005 2 N s 184 10.827964 7 C s
304 8.985003 11 O s 159 8.671947 6 C s
104 7.804764 4 C pz 72 -7.489769 3 O s
68 7.247604 3 O s 130 -7.195419 5 C s
14 -7.155708 1 O s 242 -7.186382 9 C s
Vector 196 Occ=0.000000D+00 E= 1.451380D+00
MO Center= -8.5D-01, -1.2D-03, -9.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.032279 3 O s 45 8.513355 2 N py
343 -8.256889 13 O s 126 -7.613492 5 C s
159 -7.179859 6 C s 68 -6.991005 3 O s
43 -6.777187 2 N s 275 6.431045 10 N s
101 6.281361 4 C s 184 6.312119 7 C s
Vector 197 Occ=0.000000D+00 E= 1.461960D+00
MO Center= -4.1D-01, 1.1D-01, -4.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.239755 9 C s 213 10.641632 8 C s
275 -9.666243 10 N s 14 -9.524662 1 O s
184 -8.607576 7 C s 304 7.794812 11 O s
10 7.753037 1 O s 45 7.226926 2 N py
126 -6.768424 5 C s 43 6.607701 2 N s
Vector 198 Occ=0.000000D+00 E= 1.464254D+00
MO Center= 1.3D-01, 7.3D-02, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.265554 4 C dxy 115 -1.253211 4 C dyz
199 1.208930 7 C dxy 202 -1.127137 7 C dyz
231 -0.838205 8 C dyz 228 0.788072 8 C dxy
242 0.721614 9 C s 232 -0.665021 8 C dzz
140 0.600855 5 C dxx 213 0.577069 8 C s
Vector 199 Occ=0.000000D+00 E= 1.480877D+00
MO Center= -2.6D-01, 5.6D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.160909 6 C s 213 6.420712 8 C s
368 -5.673896 14 O s 216 -4.339580 8 C pz
130 -4.309249 5 C s 159 4.299204 6 C s
214 -3.978003 8 C px 188 3.708519 7 C s
275 -3.561459 10 N s 97 -3.533355 4 C s
Vector 200 Occ=0.000000D+00 E= 1.499368D+00
MO Center= 1.1D-01, -3.4D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.246802 8 C dxy 231 -1.079021 8 C dyz
141 -0.856407 5 C dxy 144 0.768918 5 C dyz
111 -0.593257 4 C dxx 116 0.560145 4 C dzz
260 0.542437 9 C dyz 257 -0.538166 9 C dxy
232 0.506025 8 C dzz 272 0.505131 10 N px
Vector 201 Occ=0.000000D+00 E= 1.502893D+00
MO Center= 7.8D-02, -1.3D-01, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.502884 4 C py 215 -9.587337 8 C py
126 -9.332247 5 C s 214 -9.343143 8 C px
184 8.982859 7 C s 216 -9.011985 8 C pz
245 -8.955722 9 C pz 186 -8.217077 7 C py
155 7.889462 6 C s 243 -7.838967 9 C px
Vector 202 Occ=0.000000D+00 E= 1.531338D+00
MO Center= 2.6D-01, 3.2D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.620514 4 C s 213 -19.619136 8 C s
126 -12.479781 5 C s 184 11.310441 7 C s
300 -6.168655 11 O s 343 -6.192136 13 O s
304 5.274254 11 O s 72 5.035175 3 O s
128 4.956557 5 C py 278 -4.527517 10 N pz
Vector 203 Occ=0.000000D+00 E= 1.536714D+00
MO Center= 3.8D-01, 9.2D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.723677 9 C s 99 13.787808 4 C py
159 7.072815 6 C s 244 6.953096 9 C py
130 -6.753829 5 C s 126 -6.636862 5 C s
127 6.392885 5 C px 129 6.328498 5 C pz
128 4.989396 5 C py 155 -4.679333 6 C s
Vector 204 Occ=0.000000D+00 E= 1.550228D+00
MO Center= 2.0D-01, 1.7D-01, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 27.085338 9 C s 213 -20.294510 8 C s
97 -17.863189 4 C s 216 10.115935 8 C pz
214 9.829772 8 C px 155 8.394441 6 C s
243 7.454545 9 C px 245 7.321438 9 C pz
184 -7.215737 7 C s 244 6.397259 9 C py
Vector 205 Occ=0.000000D+00 E= 1.553415D+00
MO Center= 7.6D-02, 1.0D+00, -1.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 14.301255 4 C py 97 -10.580269 4 C s
242 10.097998 9 C s 215 -9.951242 8 C py
244 9.613182 9 C py 186 -8.790142 7 C py
245 -8.283514 9 C pz 155 7.614033 6 C s
243 -6.909705 9 C px 184 -6.872343 7 C s
Vector 206 Occ=0.000000D+00 E= 1.577123D+00
MO Center= 5.7D-01, -5.5D-02, 6.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.741062 9 C s 213 -14.006571 8 C s
126 -11.371858 5 C s 216 10.249479 8 C pz
271 -9.872086 10 N s 214 9.239263 8 C px
300 7.700477 11 O s 99 6.472635 4 C py
273 -5.980593 10 N py 368 5.446030 14 O s
Vector 207 Occ=0.000000D+00 E= 1.599603D+00
MO Center= 9.1D-01, 4.2D-01, 9.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.809565 4 C s 126 -13.174049 5 C s
184 11.732055 7 C s 242 -9.612646 9 C s
215 -8.462433 8 C py 99 8.308410 4 C py
186 -8.343101 7 C py 128 7.438385 5 C py
368 6.505826 14 O s 322 -6.125154 12 H s
Vector 208 Occ=0.000000D+00 E= 1.618963D+00
MO Center= 1.3D-01, 5.9D-01, 6.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.332373 8 C s 97 18.837999 4 C s
184 -13.428201 7 C s 242 -12.859560 9 C s
215 8.197824 8 C py 186 7.746239 7 C py
244 -7.630510 9 C py 39 -6.418317 2 N s
99 -5.816789 4 C py 155 5.784608 6 C s
Vector 209 Occ=0.000000D+00 E= 1.620539D+00
MO Center= -5.7D-01, 1.8D-01, -6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.417071 9 C dxy 213 1.375960 8 C s
260 -1.303461 9 C dyz 97 1.023092 4 C s
111 -0.981717 4 C dxx 184 -0.897502 7 C s
156 -0.870715 6 C px 185 0.850088 7 C px
116 0.830229 4 C dzz 242 -0.832289 9 C s
Vector 210 Occ=0.000000D+00 E= 1.632435D+00
MO Center= -4.7D-02, -9.0D-01, 3.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.682760 4 C dyz 141 0.659475 5 C dxy
144 -0.660590 5 C dyz 112 0.654623 4 C dxy
261 0.526097 9 C dzz 256 -0.508560 9 C dxx
358 0.500591 13 O dzz 353 -0.481203 13 O dxx
318 0.447247 11 O dyz 315 -0.443126 11 O dxy
Vector 211 Occ=0.000000D+00 E= 1.643811D+00
MO Center= -1.3D+00, 1.8D-01, -1.4D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.678664 4 C dxy 115 -0.633535 4 C dyz
28 0.540884 1 O dyz 83 -0.534427 3 O dxy
25 -0.497136 1 O dxy 86 0.438226 3 O dyz
24 -0.434672 1 O dxx 140 0.388806 5 C dxx
29 0.385743 1 O dzz 315 -0.377974 11 O dxy
Vector 212 Occ=0.000000D+00 E= 1.652099D+00
MO Center= 1.6D-01, 1.0D+00, 7.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.167502 6 C s 184 -15.164754 7 C s
126 -14.661887 5 C s 97 10.233581 4 C s
159 -8.370604 6 C s 130 7.326377 5 C s
101 6.350044 4 C s 190 -5.950812 7 C py
103 5.405372 4 C py 133 5.262288 5 C pz
Vector 213 Occ=0.000000D+00 E= 1.662001D+00
MO Center= -2.0D-02, -1.3D-01, -9.8D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.123104 9 C s 213 -21.751376 8 C s
184 20.732828 7 C s 97 -17.840479 4 C s
155 -16.452173 6 C s 126 14.005876 5 C s
275 6.936106 10 N s 100 -4.557838 4 C pz
215 -4.545599 8 C py 43 4.456149 2 N s
Vector 214 Occ=0.000000D+00 E= 1.687072D+00
MO Center= -1.3D-01, 3.7D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.076718 5 C s 155 -16.267704 6 C s
242 9.742241 9 C s 216 8.895262 8 C pz
214 8.472365 8 C px 213 -8.201814 8 C s
245 7.495612 9 C pz 243 6.979398 9 C px
99 -6.238439 4 C py 186 6.194690 7 C py
Vector 215 Occ=0.000000D+00 E= 1.723526D+00
MO Center= -7.7D-01, 3.8D-01, -8.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.732909 2 N s 271 -6.293128 10 N s
100 5.113611 4 C pz 98 5.016761 4 C px
128 4.311875 5 C py 390 -3.718652 15 H s
215 -3.369725 8 C py 132 3.151268 5 C py
42 2.786977 2 N pz 104 2.798509 4 C pz
Vector 216 Occ=0.000000D+00 E= 1.728998D+00
MO Center= 4.2D-01, -5.0D-01, 5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.207684 4 C dxy 199 -1.201035 7 C dxy
115 -1.159744 4 C dyz 202 1.121677 7 C dyz
232 0.982089 8 C dzz 227 -0.964238 8 C dxx
144 -0.959307 5 C dyz 141 0.876300 5 C dxy
170 -0.876011 6 C dxy 174 -0.840604 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.755591D+00
MO Center= 2.2D-03, 5.1D-01, -4.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.302609 7 C s 215 -6.877255 8 C py
159 5.761345 6 C s 128 5.331848 5 C py
99 5.040650 4 C py 133 -5.049191 5 C pz
186 -4.789596 7 C py 130 -4.675301 5 C s
131 -4.676146 5 C px 188 4.544048 7 C s
Vector 218 Occ=0.000000D+00 E= 1.769187D+00
MO Center= -1.4D-01, 4.0D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.391368 8 C s 159 4.515588 6 C s
130 -4.237960 5 C s 242 -4.179240 9 C s
184 -3.885111 7 C s 188 3.745961 7 C s
39 -3.683045 2 N s 216 -3.171170 8 C pz
101 -2.847622 4 C s 214 -2.821472 8 C px
Vector 219 Occ=0.000000D+00 E= 1.770264D+00
MO Center= 5.7D-01, -4.5D-01, 6.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.458558 9 C s 271 7.348636 10 N s
339 -5.531690 13 O s 215 4.710399 8 C py
300 3.946905 11 O s 274 -3.764112 10 N pz
272 -3.712136 10 N px 39 3.080807 2 N s
214 2.967760 8 C px 372 -2.908004 14 O s
Vector 220 Occ=0.000000D+00 E= 1.823464D+00
MO Center= -1.2D+00, 3.4D-01, -1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.157140 4 C dzz 111 1.126867 4 C dxx
257 -1.080704 9 C dxy 260 1.062490 9 C dyz
40 0.909522 2 N px 42 -0.845478 2 N pz
228 0.749100 8 C dxy 231 -0.675018 8 C dyz
141 0.631574 5 C dxy 53 0.602277 2 N dxx
Vector 221 Occ=0.000000D+00 E= 1.841582D+00
MO Center= 5.5D-01, -3.9D-01, 6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.325855 8 C dyz 228 -1.312488 8 C dxy
199 -1.265546 7 C dxy 112 1.216344 4 C dxy
202 1.219743 7 C dyz 115 -1.194281 4 C dyz
257 0.821471 9 C dxy 144 -0.805313 5 C dyz
141 0.753791 5 C dxy 261 0.752061 9 C dzz
Vector 222 Occ=0.000000D+00 E= 1.865261D+00
MO Center= -1.9D-01, 4.7D-01, -2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.093815 4 C s 271 -5.000485 10 N s
213 4.670399 8 C s 39 -4.526994 2 N s
389 3.786557 15 H s 186 3.669046 7 C py
42 -3.630156 2 N pz 273 -3.641672 10 N py
40 -3.280694 2 N px 99 -3.013901 4 C py
Vector 223 Occ=0.000000D+00 E= 1.895044D+00
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.579402 7 C s 130 5.153408 5 C s
215 -5.112538 8 C py 159 -4.568524 6 C s
242 4.149056 9 C s 271 -4.074465 10 N s
273 -4.024687 10 N py 101 3.936745 4 C s
188 -3.895180 7 C s 131 3.060021 5 C px
Vector 224 Occ=0.000000D+00 E= 1.916380D+00
MO Center= -3.8D-01, 1.5D-01, -4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.251206 2 N s 100 6.380479 4 C pz
216 6.019973 8 C pz 98 5.694239 4 C px
273 -5.685424 10 N py 271 -5.614782 10 N s
126 -5.264867 5 C s 214 5.206508 8 C px
186 5.135423 7 C py 215 -5.046668 8 C py
Vector 225 Occ=0.000000D+00 E= 1.973869D+00
MO Center= 2.4D-01, 1.1D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.153376 8 C py 186 8.713672 7 C py
99 -6.294271 4 C py 214 4.871386 8 C px
97 -4.479810 4 C s 128 -4.485140 5 C py
130 4.435948 5 C s 216 4.301058 8 C pz
158 -4.131680 6 C pz 274 -4.005513 10 N pz
Vector 226 Occ=0.000000D+00 E= 1.994292D+00
MO Center= -1.1D+00, 1.1D-01, -1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.413775 10 N s 99 6.801822 4 C py
41 -5.866354 2 N py 126 -5.139801 5 C s
39 4.338031 2 N s 68 -4.341320 3 O s
213 -3.762671 8 C s 186 -3.615011 7 C py
273 3.528882 10 N py 216 -3.493368 8 C pz
Vector 227 Occ=0.000000D+00 E= 2.020072D+00
MO Center= -1.1D+00, -9.0D-02, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.485794 2 N s 242 -10.673021 9 C s
271 6.532373 10 N s 43 -4.930423 2 N s
216 -4.813618 8 C pz 214 -4.715348 8 C px
155 4.224332 6 C s 41 4.166515 2 N py
99 -3.976267 4 C py 186 -3.966965 7 C py
Vector 228 Occ=0.000000D+00 E= 2.037593D+00
MO Center= 5.0D-01, -1.5D-01, 5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.838238 9 C s 99 8.617994 4 C py
97 -6.064520 4 C s 213 -6.016055 8 C s
216 6.029436 8 C pz 214 5.463521 8 C px
244 5.317208 9 C py 273 -4.641035 10 N py
41 -4.537249 2 N py 322 -3.673586 12 H s
Vector 229 Occ=0.000000D+00 E= 2.053678D+00
MO Center= -2.0D-01, -3.6D-01, -1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.645720 10 N s 39 -12.272659 2 N s
242 10.787693 9 C s 213 -7.680225 8 C s
215 6.194592 8 C py 100 -5.935212 4 C pz
98 -5.587155 4 C px 245 4.715768 9 C pz
243 4.509759 9 C px 275 -3.766303 10 N s
Vector 230 Occ=0.000000D+00 E= 2.058902D+00
MO Center= 1.6D+00, -6.1D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.224632 14 O dxy 386 -1.200910 14 O dyz
199 -0.919355 7 C dxy 202 0.848240 7 C dyz
369 -0.644862 14 O px 371 0.642555 14 O pz
272 0.588763 10 N px 242 -0.580947 9 C s
327 0.582528 12 H px 271 -0.574599 10 N s
Vector 231 Occ=0.000000D+00 E= 2.073880D+00
MO Center= -3.6D-02, -4.0D-01, 1.8D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.251950 9 C s 271 -11.881759 10 N s
39 11.672125 2 N s 97 -8.123625 4 C s
99 6.246774 4 C py 244 5.831005 9 C py
216 5.540190 8 C pz 215 -4.876615 8 C py
214 4.761450 8 C px 159 4.053160 6 C s
Vector 232 Occ=0.000000D+00 E= 2.085097D+00
MO Center= 1.6D+00, -4.9D-03, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.947588 7 C dxx 203 -0.923189 7 C dzz
387 -0.867695 14 O dzz 382 0.824480 14 O dxx
276 -0.710287 10 N px 218 0.670391 8 C px
228 0.640307 8 C dxy 231 -0.632792 8 C dyz
278 0.633278 10 N pz 220 -0.602594 8 C pz
Vector 233 Occ=0.000000D+00 E= 2.121723D+00
MO Center= -6.1D-01, 2.7D-01, -6.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.889714 10 N s 215 6.537374 8 C py
213 4.560976 8 C s 242 -4.333323 9 C s
184 -4.241814 7 C s 99 -3.413772 4 C py
273 2.780884 10 N py 126 2.706865 5 C s
187 2.707243 7 C pz 185 2.629228 7 C px
Vector 234 Occ=0.000000D+00 E= 2.163903D+00
MO Center= 1.9D-01, 6.4D-02, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.127004 10 N s 184 -4.351900 7 C s
209 -4.336339 8 C s 201 4.277990 7 C dyy
238 4.095131 9 C s 114 -3.930184 4 C dyy
130 3.752085 5 C s 144 3.366403 5 C dyz
141 3.177649 5 C dxy 258 2.985081 9 C dxz
Vector 235 Occ=0.000000D+00 E= 2.186832D+00
MO Center= -2.7D-01, 6.6D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.147660 9 C s 39 -4.978252 2 N s
99 4.276015 4 C py 271 3.535937 10 N s
130 -3.395283 5 C s 155 -3.405558 6 C s
201 2.834807 7 C dyy 129 2.729231 5 C pz
159 2.723680 6 C s 100 -2.637405 4 C pz
Vector 236 Occ=0.000000D+00 E= 2.210536D+00
MO Center= -1.7D+00, 4.2D-01, -1.9D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.046755 1 O dxy 83 -1.043452 3 O dxy
86 0.994417 3 O dyz 28 -0.968606 1 O dyz
58 0.920728 2 N dzz 53 -0.915189 2 N dxx
102 0.677419 4 C px 44 -0.647802 2 N px
40 0.630587 2 N px 104 -0.632764 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.236541D+00
MO Center= 8.8D-01, -1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.214593 10 N dxy 228 1.208489 8 C dxy
231 -1.068210 8 C dyz 289 -1.072108 10 N dyz
198 0.885730 7 C dxx 203 -0.814897 7 C dzz
314 -0.628363 11 O dxx 290 0.601815 10 N dzz
260 0.561185 9 C dyz 257 -0.556653 9 C dxy
Vector 238 Occ=0.000000D+00 E= 2.246088D+00
MO Center= 1.2D+00, -5.3D-01, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.770473 10 N s 215 4.971019 8 C py
372 -4.388198 14 O s 213 -3.079466 8 C s
322 2.978577 12 H s 321 -2.877338 12 H s
185 2.344487 7 C px 187 2.349656 7 C pz
242 2.343245 9 C s 245 2.243259 9 C pz
Vector 239 Occ=0.000000D+00 E= 2.295891D+00
MO Center= -3.1D-01, 3.6D-01, -3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.777503 16 H s 113 7.104069 4 C dxz
259 -6.729543 9 C dyy 257 -5.808506 9 C dxy
43 5.403257 2 N s 260 -5.058200 9 C dyz
184 -4.941865 7 C s 116 4.869190 4 C dzz
242 4.544622 9 C s 97 -4.405625 4 C s
Vector 240 Occ=0.000000D+00 E= 2.351167D+00
MO Center= -2.9D-01, -8.4D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.237822 2 N dxy 57 -1.177064 2 N dyz
354 0.860541 13 O dxy 357 -0.849837 13 O dyz
285 0.832538 10 N dxx 289 -0.808378 10 N dyz
290 -0.772778 10 N dzz 286 0.704502 10 N dxy
86 -0.641297 3 O dyz 83 0.612517 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.372807D+00
MO Center= 2.4D-02, 3.2D-01, -4.7D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.276488 2 N s 271 -5.286664 10 N s
231 -3.807352 8 C dyz 399 3.235306 16 H s
200 -3.133345 7 C dxz 228 -3.145160 8 C dxy
230 2.929561 8 C dyy 273 -2.795563 10 N py
126 -2.602983 5 C s 257 -2.508960 9 C dxy
Vector 242 Occ=0.000000D+00 E= 2.396668D+00
MO Center= -5.6D-01, -3.0D-01, -5.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.474066 2 N dxy 57 -1.380201 2 N dyz
112 -1.040515 4 C dxy 115 0.982276 4 C dyz
199 0.809354 7 C dxy 202 -0.796360 7 C dyz
285 -0.795258 10 N dxx 290 0.760329 10 N dzz
25 0.720064 1 O dxy 354 -0.702370 13 O dxy
Vector 243 Occ=0.000000D+00 E= 2.440247D+00
MO Center= 1.2D+00, -7.0D-01, 1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.791733 10 N s 368 -4.885442 14 O s
184 4.414891 7 C s 39 4.098259 2 N s
275 3.740305 10 N s 288 -3.566749 10 N dyy
242 -3.481327 9 C s 304 -3.497852 11 O s
155 3.410045 6 C s 230 3.414090 8 C dyy
Vector 244 Occ=0.000000D+00 E= 2.482198D+00
MO Center= -2.8D-02, 2.5D-01, -5.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.295542 14 O s 39 -5.326358 2 N s
43 -3.478539 2 N s 122 3.202585 5 C s
186 3.099955 7 C py 114 -2.993063 4 C dyy
200 -2.966919 7 C dxz 230 2.938441 8 C dyy
216 2.888531 8 C pz 214 2.792933 8 C px
Vector 245 Occ=0.000000D+00 E= 2.552070D+00
MO Center= 1.2D+00, -8.5D-02, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.907343 11 O s 213 3.357320 8 C s
231 3.249619 8 C dyz 372 -3.166145 14 O s
228 3.074315 8 C dxy 39 2.936740 2 N s
321 -2.691945 12 H s 130 -2.664763 5 C s
260 2.596600 9 C dyz 215 2.528354 8 C py
Vector 246 Occ=0.000000D+00 E= 2.606386D+00
MO Center= 9.2D-01, -2.8D-01, 1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 9.848685 14 O s 271 4.455322 10 N s
39 4.111565 2 N s 321 -4.013448 12 H s
97 3.539235 4 C s 244 -3.392573 9 C py
201 -3.101026 7 C dyy 300 -3.115845 11 O s
180 -2.884717 7 C s 187 -2.396520 7 C pz
Vector 247 Occ=0.000000D+00 E= 2.618540D+00
MO Center= 3.3D-01, -3.3D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.740117 14 O s 300 5.178726 11 O s
275 4.778202 10 N s 10 4.361208 1 O s
39 -3.457661 2 N s 155 -3.128907 6 C s
201 -2.952983 7 C dyy 271 -2.898050 10 N s
339 2.756121 13 O s 180 -2.730665 7 C s
Vector 248 Occ=0.000000D+00 E= 2.641190D+00
MO Center= -1.0D+00, 5.1D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.985811 2 N s 68 -6.130722 3 O s
10 -5.657738 1 O s 43 -5.281985 2 N s
300 4.545513 11 O s 271 -3.547954 10 N s
70 -3.047451 3 O py 275 2.961900 10 N s
12 2.856968 1 O py 242 2.462173 9 C s
Vector 249 Occ=0.000000D+00 E= 2.663902D+00
MO Center= 3.2D-01, -1.6D+00, 5.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.196566 13 O s 273 4.686651 10 N py
242 -4.643835 9 C s 216 -4.394979 8 C pz
214 -4.163759 8 C px 341 3.660093 13 O py
272 3.365141 10 N px 300 -3.176116 11 O s
274 3.136005 10 N pz 322 3.145782 12 H s
Vector 250 Occ=0.000000D+00 E= 2.669849D+00
MO Center= -9.5D-01, 9.0D-02, -1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.629350 2 N py 68 7.410496 3 O s
10 -6.577682 1 O s 99 -6.575714 4 C py
242 -4.361710 9 C s 215 3.965154 8 C py
275 3.447342 10 N s 130 -3.374153 5 C s
300 3.287653 11 O s 372 -2.971118 14 O s
Vector 251 Occ=0.000000D+00 E= 2.724751D+00
MO Center= -4.8D-02, -6.4D-01, 1.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.452835 9 C s 339 -7.072966 13 O s
300 6.480189 11 O s 184 -5.907214 7 C s
214 5.639163 8 C px 216 5.550958 8 C pz
272 -5.316597 10 N px 274 -5.307457 10 N pz
215 4.690447 8 C py 41 -4.224674 2 N py
Vector 252 Occ=0.000000D+00 E= 2.740903D+00
MO Center= 1.4D-01, 5.9D-01, 9.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.484113 9 C px 210 0.476811 8 C px
181 0.453411 7 C px 94 0.440153 4 C px
183 -0.428840 7 C pz 212 -0.419453 8 C pz
235 -0.408029 9 C px 96 -0.402148 4 C pz
206 -0.402029 8 C px 241 -0.403391 9 C pz
Vector 253 Occ=0.000000D+00 E= 2.760001D+00
MO Center= -1.9D-01, 4.5D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.410775 10 N s 41 -4.041055 2 N py
115 -3.972372 4 C dyz 112 -3.788675 4 C dxy
68 -3.629243 3 O s 399 3.501566 16 H s
10 2.907874 1 O s 130 -2.786822 5 C s
343 -2.680660 13 O s 188 2.630897 7 C s
Vector 254 Occ=0.000000D+00 E= 2.841129D+00
MO Center= -1.6D+00, 3.8D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.451479 2 N s 39 4.957657 2 N s
213 4.527221 8 C s 126 -4.084419 5 C s
114 -3.707532 4 C dyy 14 -3.557943 1 O s
72 -3.413261 3 O s 155 3.365363 6 C s
245 -3.114784 9 C pz 271 -3.051747 10 N s
Vector 255 Occ=0.000000D+00 E= 2.877016D+00
MO Center= 1.2D+00, -1.3D+00, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.722392 14 O s 271 -7.735347 10 N s
242 5.197960 9 C s 275 -4.967675 10 N s
155 -4.876872 6 C s 321 -3.862372 12 H s
184 3.797661 7 C s 186 3.656728 7 C py
304 3.637064 11 O s 97 -3.446365 4 C s
Vector 256 Occ=0.000000D+00 E= 2.879601D+00
MO Center= 4.0D-01, -1.5D-01, 4.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.401702 9 C s 322 2.792882 12 H s
399 -2.642350 16 H s 126 -2.581755 5 C s
259 2.478427 9 C dyy 229 -2.345142 8 C dxz
115 2.327352 4 C dyz 257 2.327700 9 C dxy
159 2.303405 6 C s 228 2.178119 8 C dxy
Vector 257 Occ=0.000000D+00 E= 2.953149D+00
MO Center= -1.7D-01, 1.6D-01, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.885444 4 C px 210 -0.873872 8 C px
96 -0.834069 4 C pz 212 0.822731 8 C pz
90 -0.627727 4 C px 206 0.616042 8 C px
92 0.590650 4 C pz 208 -0.579167 8 C pz
123 0.390386 5 C px 44 0.377530 2 N px
Vector 258 Occ=0.000000D+00 E= 2.953963D+00
MO Center= -1.5D-01, 1.4D+00, -2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.977884 5 C px 125 -0.920320 5 C pz
119 -0.722020 5 C px 121 0.679559 5 C pz
112 -0.568539 4 C dxy 115 0.527057 4 C dyz
181 -0.453159 7 C px 94 -0.445989 4 C px
183 0.427507 7 C pz 96 0.418512 4 C pz
Vector 259 Occ=0.000000D+00 E= 2.982514D+00
MO Center= 5.6D-01, 3.0D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.965225 7 C px 183 -0.912412 7 C pz
239 -0.703297 9 C px 177 -0.680316 7 C px
241 0.658690 9 C pz 179 0.640885 7 C pz
235 0.492814 9 C px 237 -0.463916 9 C pz
227 -0.426108 8 C dxx 232 0.415636 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.993609D+00
MO Center= 2.3D-01, 6.7D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.806299 6 C px 154 -0.758342 6 C pz
239 0.656682 9 C px 210 -0.636833 8 C px
241 -0.617784 9 C pz 148 -0.597407 6 C px
212 0.597678 8 C pz 150 0.562466 6 C pz
94 -0.467492 4 C px 235 -0.458519 9 C px
Vector 261 Occ=0.000000D+00 E= 3.030857D+00
MO Center= 1.6D+00, -4.0D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.505007 10 N s 322 -3.349348 12 H s
184 2.890858 7 C s 300 -2.689481 11 O s
368 2.452699 14 O s 219 2.282098 8 C py
159 -2.269554 6 C s 321 2.006867 12 H s
339 1.794551 13 O s 220 -1.649713 8 C pz
Vector 262 Occ=0.000000D+00 E= 3.134059D+00
MO Center= -3.7D-01, 9.6D-01, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.448321 8 C s 126 5.342715 5 C s
389 4.945106 15 H s 215 4.307266 8 C py
242 -4.264515 9 C s 244 -4.159924 9 C py
399 -4.147393 16 H s 128 -3.944935 5 C py
343 3.759952 13 O s 14 -3.338443 1 O s
Vector 263 Occ=0.000000D+00 E= 3.166448D+00
MO Center= 2.2D-01, 6.0D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.723382 2 N py 72 3.740675 3 O s
213 2.776705 8 C s 242 -2.772407 9 C s
14 -2.210777 1 O s 343 -1.985011 13 O s
249 -1.943380 9 C pz 278 -1.764600 10 N pz
276 -1.748486 10 N px 43 -1.726280 2 N s
Vector 264 Occ=0.000000D+00 E= 3.200599D+00
MO Center= 8.2D-02, 6.7D-01, 2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.597582 9 C dxy 260 -0.585207 9 C dyz
181 0.553567 7 C px 152 -0.547508 6 C px
218 -0.533715 8 C px 102 -0.522915 4 C px
183 -0.522929 7 C pz 154 0.517875 6 C pz
123 0.506153 5 C px 220 0.501553 8 C pz
Vector 265 Occ=0.000000D+00 E= 3.216645D+00
MO Center= 1.1D-01, 6.0D-01, 6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.550216 4 C dxy 109 -0.519927 4 C dyz
193 0.506425 7 C dxy 196 -0.470560 7 C dyz
112 -0.464697 4 C dxy 115 0.428299 4 C dyz
255 -0.409313 9 C dzz 250 0.383917 9 C dxx
221 -0.374531 8 C dxx 226 0.363016 8 C dzz
Vector 266 Occ=0.000000D+00 E= 3.264212D+00
MO Center= 2.5D-01, 8.9D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.551404 6 C px 154 -0.511003 6 C pz
98 -0.408895 4 C px 164 0.398023 6 C dxy
254 0.396229 9 C dyz 167 -0.392399 6 C dyz
148 -0.387818 6 C px 135 0.380181 5 C dxy
170 -0.364950 6 C dxy 150 0.358845 6 C pz
Vector 267 Occ=0.000000D+00 E= 3.266476D+00
MO Center= -3.7D-01, 3.1D-01, -4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.474836 9 C s 213 -6.597635 8 C s
126 6.234781 5 C s 97 -5.859743 4 C s
43 5.396561 2 N s 184 5.303595 7 C s
72 -3.754324 3 O s 343 -3.460763 13 O s
244 3.406125 9 C py 215 -3.083583 8 C py
Vector 268 Occ=0.000000D+00 E= 3.317957D+00
MO Center= 6.8D-01, -1.2D+00, 8.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.922117 10 N s 304 -8.053046 11 O s
300 7.048935 11 O s 213 5.600666 8 C s
72 4.788086 3 O s 159 -4.674950 6 C s
339 4.478016 13 O s 68 -3.816184 3 O s
368 -3.827531 14 O s 242 -3.480976 9 C s
Vector 269 Occ=0.000000D+00 E= 3.360561D+00
MO Center= -1.8D-01, -3.3D-02, -1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.501000 2 N s 242 -9.983220 9 C s
14 -7.056460 1 O s 343 6.554969 13 O s
213 6.154573 8 C s 368 -5.753382 14 O s
97 5.486454 4 C s 10 4.676449 1 O s
68 4.661780 3 O s 339 -4.671311 13 O s
Vector 270 Occ=0.000000D+00 E= 3.383196D+00
MO Center= -1.4D+00, 7.8D-01, -1.6D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.522007 1 O s 72 -10.122458 3 O s
10 -10.012958 1 O s 45 -8.804370 2 N py
68 8.040586 3 O s 242 -4.020339 9 C s
213 3.985113 8 C s 368 -3.779684 14 O s
99 -2.893564 4 C py 126 2.810462 5 C s
Vector 271 Occ=0.000000D+00 E= 3.394250D+00
MO Center= 1.1D+00, -1.1D+00, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.229518 11 O s 300 -12.112364 11 O s
343 -9.921153 13 O s 339 7.151671 13 O s
278 -7.055334 10 N pz 276 -6.975601 10 N px
14 -5.562643 1 O s 72 5.327608 3 O s
368 -5.325057 14 O s 45 5.137385 2 N py
Vector 272 Occ=0.000000D+00 E= 3.412197D+00
MO Center= -5.4D-01, -3.3D-01, -5.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.888820 3 O s 43 7.737691 2 N s
343 -7.276884 13 O s 68 6.261154 3 O s
339 5.564239 13 O s 275 4.727688 10 N s
97 4.437878 4 C s 368 4.089741 14 O s
188 3.466868 7 C s 45 -2.877275 2 N py
Vector 273 Occ=0.000000D+00 E= 3.422947D+00
MO Center= -2.1D-01, 1.9D-01, -2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.361769 9 C s 343 7.127297 13 O s
159 6.619503 6 C s 339 -6.315554 13 O s
130 -6.135520 5 C s 275 -5.749611 10 N s
101 -4.341985 4 C s 190 3.539872 7 C py
133 -3.499599 5 C pz 131 -3.482123 5 C px
Vector 274 Occ=0.000000D+00 E= 3.437824D+00
MO Center= -4.9D-02, 5.6D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.618417 9 C s 130 3.828225 5 C s
39 -3.609266 2 N s 159 -3.519062 6 C s
133 3.428795 5 C pz 131 3.280735 5 C px
188 -3.232222 7 C s 97 -3.115221 4 C s
101 2.835407 4 C s 343 2.756841 13 O s
Vector 275 Occ=0.000000D+00 E= 3.441568D+00
MO Center= -1.6D-01, 6.8D-01, -2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.735271 4 C dxy 251 0.738031 9 C dxy
254 -0.732496 9 C dyz 135 0.604289 5 C dxy
115 -0.599556 4 C dyz 260 0.539708 9 C dyz
257 -0.532836 9 C dxy 138 -0.510846 5 C dyz
106 -0.496782 4 C dxy 140 0.458485 5 C dxx
Vector 276 Occ=0.000000D+00 E= 3.461335D+00
MO Center= -1.0D-01, 7.0D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.323030 4 C s 43 -4.531955 2 N s
126 -4.337924 5 C s 242 -3.953532 9 C s
159 -3.828813 6 C s 130 3.614489 5 C s
72 3.258068 3 O s 93 -3.216215 4 C s
389 -3.077249 15 H s 101 2.992148 4 C s
Vector 277 Occ=0.000000D+00 E= 3.475222D+00
MO Center= 3.1D-01, 8.7D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.781172 7 C dxy 196 -0.733542 7 C dyz
199 -0.660921 7 C dxy 202 0.613295 7 C dyz
167 0.524502 6 C dyz 164 -0.517501 6 C dxy
214 -0.478873 8 C px 243 0.480565 9 C px
216 0.452563 8 C pz 245 -0.440824 9 C pz
Vector 278 Occ=0.000000D+00 E= 3.498193D+00
MO Center= 3.8D-01, 6.0D-01, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.902293 2 N s 97 -0.712561 4 C s
187 -0.584135 7 C pz 133 -0.549664 5 C pz
197 0.543778 7 C dzz 104 0.535233 4 C pz
203 -0.519489 7 C dzz 192 -0.514041 7 C dxx
368 0.514249 14 O s 130 -0.503221 5 C s
Vector 279 Occ=0.000000D+00 E= 3.500215D+00
MO Center= 1.1D-02, 9.1D-01, -7.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.774358 2 N s 97 -5.967235 4 C s
368 4.465522 14 O s 130 -4.113966 5 C s
159 3.972757 6 C s 14 -3.882448 1 O s
10 3.640155 1 O s 242 3.526462 9 C s
133 -3.459814 5 C pz 131 -3.366500 5 C px
Vector 280 Occ=0.000000D+00 E= 3.530946D+00
MO Center= 2.9D-01, 3.0D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.058067 9 C s 155 -7.566233 6 C s
275 -5.823706 10 N s 368 4.210041 14 O s
339 -3.946822 13 O s 99 3.106700 4 C py
151 2.816815 6 C s 229 2.799457 8 C dxz
304 2.782325 11 O s 216 2.767593 8 C pz
Vector 281 Occ=0.000000D+00 E= 3.532364D+00
MO Center= 1.8D-01, 7.5D-01, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.670167 5 C dxy 138 -0.645630 5 C dyz
141 -0.489097 5 C dxy 192 -0.473608 7 C dxx
144 0.466000 5 C dyz 98 -0.453659 4 C px
222 0.447801 8 C dxy 197 0.441559 7 C dzz
199 0.430075 7 C dxy 214 0.427492 8 C px
Vector 282 Occ=0.000000D+00 E= 3.594565D+00
MO Center= -9.8D-02, 1.9D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.254446 9 C s 97 -7.856860 4 C s
213 -4.995204 8 C s 244 4.183116 9 C py
238 -3.431986 9 C s 100 -3.410943 4 C pz
155 -3.404776 6 C s 98 -3.038416 4 C px
126 2.858423 5 C s 72 2.423873 3 O s
Vector 283 Occ=0.000000D+00 E= 3.618059D+00
MO Center= 1.7D-01, 9.1D-01, 9.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.903620 5 C s 213 -4.875570 8 C s
275 4.103336 10 N s 130 -3.834330 5 C s
271 3.289319 10 N s 43 -3.103418 2 N s
304 -3.061861 11 O s 188 3.031157 7 C s
372 -2.823988 14 O s 162 -2.739062 6 C pz
Vector 284 Occ=0.000000D+00 E= 3.631551D+00
MO Center= 4.8D-01, 8.3D-01, 4.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.342366 6 C s 368 4.122391 14 O s
215 -3.610464 8 C py 213 -3.511452 8 C s
186 -3.313427 7 C py 130 -2.844507 5 C s
129 -2.703247 5 C pz 126 -2.625326 5 C s
14 -2.506165 1 O s 127 -2.421768 5 C px
Vector 285 Occ=0.000000D+00 E= 3.660028D+00
MO Center= 5.6D-02, 3.0D-01, 3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.744159 4 C dxy 112 -0.741663 4 C dxy
115 0.720017 4 C dyz 109 -0.702565 4 C dyz
227 -0.655188 8 C dxx 232 0.633510 8 C dzz
221 0.593850 8 C dxx 226 -0.567530 8 C dzz
245 0.520280 9 C pz 199 -0.498685 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.667798D+00
MO Center= -2.6D-01, 6.4D-01, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.614931 5 C s 99 -7.044816 4 C py
213 -5.788281 8 C s 245 4.611275 9 C pz
243 4.402069 9 C px 41 3.772784 2 N py
39 -3.743107 2 N s 216 3.159529 8 C pz
98 -2.998604 4 C px 214 2.979287 8 C px
Vector 287 Occ=0.000000D+00 E= 3.683691D+00
MO Center= 1.2D-01, 4.9D-01, 8.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.149195 4 C py 126 -4.962674 5 C s
184 4.721207 7 C s 186 -4.123960 7 C py
215 -3.785755 8 C py 214 -3.281427 8 C px
216 -3.128417 8 C pz 128 2.734441 5 C py
155 2.706199 6 C s 245 -2.422211 9 C pz
Vector 288 Occ=0.000000D+00 E= 3.705851D+00
MO Center= 6.4D-01, 5.1D-01, 6.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.791348 7 C s 275 -5.675151 10 N s
213 4.247256 8 C s 97 -3.617865 4 C s
159 3.623419 6 C s 214 -3.622266 8 C px
216 -3.316189 8 C pz 304 3.274361 11 O s
300 -3.231726 11 O s 43 3.105256 2 N s
Vector 289 Occ=0.000000D+00 E= 3.705885D+00
MO Center= 3.8D-01, 8.1D-01, 3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.783520 7 C s 275 -2.742197 10 N s
213 2.060527 8 C s 216 -1.879808 8 C pz
97 -1.766992 4 C s 159 1.743982 6 C s
304 1.579077 11 O s 300 -1.564060 11 O s
242 -1.519211 9 C s 43 1.498488 2 N s
Vector 290 Occ=0.000000D+00 E= 3.717742D+00
MO Center= 3.7D-01, 3.0D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.408675 8 C dxy 231 -1.223242 8 C dyz
222 -1.029866 8 C dxy 225 0.921581 8 C dyz
198 0.677796 7 C dxx 203 -0.632493 7 C dzz
141 -0.455715 5 C dxy 192 -0.450528 7 C dxx
276 -0.445234 10 N px 278 0.439235 10 N pz
Vector 291 Occ=0.000000D+00 E= 3.731071D+00
MO Center= -6.0D-02, 8.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.833534 9 C dxy 260 -0.715843 9 C dyz
251 -0.602910 9 C dxy 116 0.595418 4 C dzz
111 -0.568850 4 C dxx 254 0.527734 9 C dyz
163 0.494285 6 C dxx 110 -0.491155 4 C dzz
168 -0.469126 6 C dzz 98 -0.465787 4 C px
Vector 292 Occ=0.000000D+00 E= 3.758949D+00
MO Center= 5.1D-01, 6.6D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.965854 4 C s 155 13.384215 6 C s
242 -12.742769 9 C s 126 -12.631074 5 C s
184 -12.404409 7 C s 213 11.522670 8 C s
244 -8.234838 9 C py 215 7.418395 8 C py
100 5.044735 4 C pz 98 4.580912 4 C px
Vector 293 Occ=0.000000D+00 E= 3.760933D+00
MO Center= -5.6D-02, 6.3D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.785220 6 C dyz 116 -0.752189 4 C dzz
170 -0.733732 6 C dxy 141 0.725796 5 C dxy
111 0.720051 4 C dxx 257 -0.722053 9 C dxy
231 -0.668666 8 C dyz 127 -0.654313 5 C px
158 -0.629130 6 C pz 144 -0.604190 5 C dyz
Vector 294 Occ=0.000000D+00 E= 3.811649D+00
MO Center= 5.3D-02, 6.2D-01, -2.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.469742 4 C s 126 -7.510478 5 C s
155 5.390160 6 C s 128 4.418955 5 C py
242 -3.175127 9 C s 98 2.938798 4 C px
100 2.926144 4 C pz 186 -2.814442 7 C py
157 -2.571502 6 C py 244 -2.271951 9 C py
Vector 295 Occ=0.000000D+00 E= 3.860920D+00
MO Center= 6.4D-01, 1.3D+00, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.588587 6 C s 184 -14.881683 7 C s
213 10.699349 8 C s 126 -9.081442 5 C s
215 6.793096 8 C py 97 5.782148 4 C s
242 -5.726204 9 C s 187 5.353834 7 C pz
185 5.163260 7 C px 157 -4.460798 6 C py
Vector 296 Occ=0.000000D+00 E= 3.868284D+00
MO Center= 8.9D-02, 4.9D-01, 4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.656436 9 C s 184 -3.495023 7 C s
126 -3.433518 5 C s 399 -3.377018 16 H s
112 -2.676779 4 C dxy 115 -2.638948 4 C dyz
258 2.640521 9 C dxz 99 2.367212 4 C py
41 -2.324968 2 N py 10 2.311423 1 O s
Vector 297 Occ=0.000000D+00 E= 3.872296D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.165823 4 C dxy 115 -0.846056 4 C dyz
199 -0.827331 7 C dxy 202 0.733322 7 C dyz
174 -0.720458 6 C dzz 140 0.693485 5 C dxx
256 -0.621849 9 C dxx 106 -0.601722 4 C dxy
145 -0.587691 5 C dzz 227 -0.584617 8 C dxx
Vector 298 Occ=0.000000D+00 E= 3.902914D+00
MO Center= 1.9D-01, -8.9D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.957201 10 N px 270 -0.899403 10 N pz
264 -0.717538 10 N px 218 -0.689038 8 C px
266 0.674229 10 N pz 220 0.645946 8 C pz
276 0.622671 10 N px 36 -0.617833 2 N px
38 0.579531 2 N pz 278 -0.579812 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.913662D+00
MO Center= 7.8D-02, 6.6D-01, 2.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.307163 9 C s 213 -5.394396 8 C s
155 -4.949951 6 C s 97 -4.311266 4 C s
184 3.534256 7 C s 99 3.195139 4 C py
144 -2.580812 5 C dyz 141 -2.399174 5 C dxy
186 2.353711 7 C py 202 -2.312588 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.928599D+00
MO Center= -8.7D-01, 2.7D-01, -9.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.988038 2 N px 38 -0.927038 2 N pz
32 -0.727295 2 N px 260 0.707689 9 C dyz
257 -0.687202 9 C dxy 34 0.683071 2 N pz
102 -0.658443 4 C px 104 0.622783 4 C pz
100 -0.600160 4 C pz 98 0.596551 4 C px
Vector 301 Occ=0.000000D+00 E= 3.964771D+00
MO Center= 4.0D-01, 5.2D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.072806 8 C s 97 -2.477063 4 C s
201 -2.320853 7 C dyy 184 -2.198983 7 C s
43 1.981512 2 N s 122 1.946983 5 C s
142 1.854610 5 C dxz 180 -1.754970 7 C s
258 1.698015 9 C dxz 215 1.635110 8 C py
Vector 302 Occ=0.000000D+00 E= 3.978201D+00
MO Center= 1.8D+00, -1.9D-02, 1.9D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.961536 7 C dxy 202 -0.925722 7 C dyz
324 -0.814175 12 H px 218 -0.791175 8 C px
326 0.767977 12 H pz 220 0.745919 8 C pz
189 0.597285 7 C px 191 -0.570100 7 C pz
327 0.534381 12 H px 231 -0.524419 8 C dyz
Vector 303 Occ=0.000000D+00 E= 4.058462D+00
MO Center= 7.3D-02, 8.2D-01, -8.1D-04, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.534631 7 C s 213 -3.649127 8 C s
115 -3.221214 4 C dyz 242 2.967952 9 C s
155 -2.897834 6 C s 142 -2.783034 5 C dxz
112 -2.723000 4 C dxy 202 -2.484483 7 C dyz
97 -2.326957 4 C s 114 2.241962 4 C dyy
Vector 304 Occ=0.000000D+00 E= 4.110222D+00
MO Center= -7.1D-01, -1.3D+00, -6.4D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.838034 16 H px 404 -0.786703 16 H pz
405 -0.764322 16 H px 407 0.718198 16 H pz
257 -0.674171 9 C dxy 260 0.668808 9 C dyz
254 -0.587681 9 C dyz 251 0.583273 9 C dxy
218 -0.355157 8 C px 220 0.326473 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.127078D+00
MO Center= -5.5D-01, 2.6D+00, -8.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.857969 15 H px 394 -0.781959 15 H pz
395 -0.742325 15 H px 397 0.677434 15 H pz
135 -0.542563 5 C dxy 144 -0.544103 5 C dyz
213 -0.524705 8 C s 127 0.506386 5 C px
126 0.498985 5 C s 97 -0.492014 4 C s
Vector 306 Occ=0.000000D+00 E= 4.129032D+00
MO Center= -9.0D-02, 4.4D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.419663 8 C s 97 8.328509 4 C s
126 -7.973679 5 C s 155 6.991199 6 C s
184 -6.447343 7 C s 242 -6.233116 9 C s
257 -4.014643 9 C dxy 201 3.908918 7 C dyy
209 -3.766334 8 C s 114 -3.718241 4 C dyy
Vector 307 Occ=0.000000D+00 E= 4.200439D+00
MO Center= 3.5D-01, 4.2D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.048425 9 C s 213 -5.846463 8 C s
216 3.405636 8 C pz 260 -3.286641 9 C dyz
214 3.207682 8 C px 257 -3.221267 9 C dxy
126 -3.091203 5 C s 399 3.106068 16 H s
339 -2.841267 13 O s 122 2.466598 5 C s
Vector 308 Occ=0.000000D+00 E= 4.216932D+00
MO Center= 1.4D-02, 7.6D-02, 7.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.771100 8 C s 184 5.608826 7 C s
231 3.010927 8 C dyz 126 -2.776061 5 C s
186 -2.528978 7 C py 228 2.508321 8 C dxy
113 2.369910 4 C dxz 214 -2.239179 8 C px
216 -2.192697 8 C pz 273 2.079025 10 N py
Vector 309 Occ=0.000000D+00 E= 4.227191D+00
MO Center= 8.5D-02, 1.1D+00, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.954583 9 C s 389 -5.144386 15 H s
97 -4.521417 4 C s 99 4.001810 4 C py
144 -3.970133 5 C dyz 143 3.597722 5 C dyy
141 -3.205303 5 C dxy 122 2.858735 5 C s
126 -2.742582 5 C s 113 -2.492440 4 C dxz
Vector 310 Occ=0.000000D+00 E= 4.302224D+00
MO Center= 4.7D-01, 4.4D-01, 4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.110873 9 C s 399 5.238245 16 H s
238 -5.012939 9 C s 155 -4.764426 6 C s
259 -4.649594 9 C dyy 151 3.327376 6 C s
122 -3.307098 5 C s 97 -2.955897 4 C s
201 -2.853833 7 C dyy 113 2.807753 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.340511D+00
MO Center= 8.6D-02, 9.2D-02, 8.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.611712 8 C s 155 -4.796090 6 C s
271 -2.688885 10 N s 99 2.656256 4 C py
245 -2.236593 9 C pz 126 2.051854 5 C s
243 -1.943502 9 C px 244 1.745744 9 C py
275 -1.749882 10 N s 127 1.661330 5 C px
Vector 312 Occ=0.000000D+00 E= 4.357860D+00
MO Center= -4.5D-01, 1.0D+00, -5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.899400 4 C s 242 -5.490264 9 C s
184 3.643164 7 C s 155 -3.144964 6 C s
126 -2.769003 5 C s 201 -2.127655 7 C dyy
151 1.691306 6 C s 93 -1.678018 4 C s
128 1.647804 5 C py 180 -1.638109 7 C s
Vector 313 Occ=0.000000D+00 E= 4.384298D+00
MO Center= 1.0D+00, -4.9D-02, 1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.767396 16 H s 238 3.569792 9 C s
259 3.454622 9 C dyy 322 3.145721 12 H s
275 2.886324 10 N s 180 2.864702 7 C s
372 -2.504300 14 O s 304 -2.447268 11 O s
184 -2.273542 7 C s 201 2.196492 7 C dyy
Vector 314 Occ=0.000000D+00 E= 4.403923D+00
MO Center= 3.8D-01, 3.7D-02, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.571933 9 C s 155 3.140955 6 C s
213 -3.124547 8 C s 97 -3.096028 4 C s
99 2.977648 4 C py 186 -2.865588 7 C py
126 -2.309220 5 C s 231 -2.156205 8 C dyz
228 -1.776832 8 C dxy 322 -1.759028 12 H s
Vector 315 Occ=0.000000D+00 E= 4.456908D+00
MO Center= 7.1D-01, 4.9D-01, 7.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.734864 5 C s 97 4.460003 4 C s
155 3.664894 6 C s 114 -2.793610 4 C dyy
184 -2.452152 7 C s 151 -2.006383 6 C s
244 -1.843073 9 C py 113 1.772400 4 C dxz
202 -1.675548 7 C dyz 199 -1.517433 7 C dxy
Vector 316 Occ=0.000000D+00 E= 4.511951D+00
MO Center= 7.4D-01, 3.4D-01, 7.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.585173 4 C s 213 -3.186985 8 C s
368 2.826856 14 O s 114 -2.701518 4 C dyy
159 -2.559433 6 C s 130 2.451773 5 C s
187 -2.175487 7 C pz 185 -2.146782 7 C px
113 2.061656 4 C dxz 128 1.909022 5 C py
Vector 317 Occ=0.000000D+00 E= 4.550931D+00
MO Center= -4.0D-02, -3.6D-02, -3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.517562 5 C s 159 -3.333389 6 C s
155 3.034305 6 C s 101 2.489942 4 C s
133 2.399710 5 C pz 188 -2.360672 7 C s
190 -2.363757 7 C py 131 2.283236 5 C px
103 2.152225 4 C py 304 2.067538 11 O s
Vector 318 Occ=0.000000D+00 E= 4.601972D+00
MO Center= -7.4D-01, 3.8D-01, -8.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.031606 4 C py 215 -4.952327 8 C py
244 4.637955 9 C py 186 -4.368470 7 C py
242 4.230714 9 C s 97 -3.575667 4 C s
245 -3.324995 9 C pz 213 -2.901599 8 C s
243 -2.704077 9 C px 127 2.644924 5 C px
Vector 319 Occ=0.000000D+00 E= 4.633222D+00
MO Center= 2.2D-01, -2.7D-01, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.546004 8 C s 99 5.356011 4 C py
231 -5.257239 8 C dyz 260 -5.102609 9 C dyz
257 -5.036426 9 C dxy 228 -4.923505 8 C dxy
126 -4.258088 5 C s 114 -4.130921 4 C dyy
186 -4.037359 7 C py 245 -4.035697 9 C pz
Vector 320 Occ=0.000000D+00 E= 4.762755D+00
MO Center= 1.1D-01, 3.3D-01, 8.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.309519 7 C s 97 -3.046072 4 C s
126 -2.973443 5 C s 389 2.806218 15 H s
368 -2.525971 14 O s 200 2.358377 7 C dxz
93 2.091142 4 C s 143 -1.864198 5 C dyy
130 -1.831935 5 C s 242 -1.820424 9 C s
Vector 321 Occ=0.000000D+00 E= 4.834188D+00
MO Center= -2.7D-01, -2.3D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.740768 16 H s 259 -4.113139 9 C dyy
242 -3.093964 9 C s 230 2.908589 8 C dyy
257 -2.900237 9 C dxy 238 -2.631089 9 C s
209 2.586939 8 C s 93 2.432099 4 C s
260 -2.303608 9 C dyz 113 2.248794 4 C dxz
Vector 322 Occ=0.000000D+00 E= 4.855727D+00
MO Center= -3.1D-01, 4.1D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.032992 6 C s 242 -3.633490 9 C s
389 -3.343369 15 H s 271 3.072452 10 N s
151 -2.253296 6 C s 39 2.217976 2 N s
143 1.959714 5 C dyy 144 -1.958783 5 C dyz
184 -1.947991 7 C s 238 1.849598 9 C s
Vector 323 Occ=0.000000D+00 E= 4.935048D+00
MO Center= 4.2D-01, -1.3D+00, 5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.829650 10 N dxx 284 -0.785271 10 N dzz
285 -0.782560 10 N dxx 290 0.734077 10 N dzz
283 -0.534932 10 N dyz 289 0.531567 10 N dyz
48 0.511428 2 N dxy 54 -0.477185 2 N dxy
227 0.453582 8 C dxx 51 -0.434227 2 N dyz
Vector 324 Occ=0.000000D+00 E= 4.942384D+00
MO Center= -2.2D-01, -1.7D-01, -2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.828291 2 N s 271 -3.784690 10 N s
213 2.451011 8 C s 273 -1.971189 10 N py
126 -1.796912 5 C s 230 1.621971 8 C dyy
114 -1.364839 4 C dyy 231 -1.350101 8 C dyz
97 -1.341745 4 C s 300 1.341370 11 O s
Vector 325 Occ=0.000000D+00 E= 4.945803D+00
MO Center= -1.1D+00, 2.4D-02, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.215400 2 N dxy 54 -1.175891 2 N dxy
51 -1.118270 2 N dyz 57 1.084328 2 N dyz
112 0.788625 4 C dxy 115 -0.751005 4 C dyz
280 -0.636603 10 N dxy 283 0.638080 10 N dyz
289 -0.570768 10 N dyz 286 0.562274 10 N dxy
Vector 326 Occ=0.000000D+00 E= 4.964628D+00
MO Center= -4.3D-02, -9.1D-01, 4.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.084374 10 N dxy 283 -0.961253 10 N dyz
286 -0.964035 10 N dxy 289 0.857302 10 N dyz
51 -0.563386 2 N dyz 57 0.541958 2 N dyz
228 -0.533776 8 C dxy 48 0.510330 2 N dxy
54 -0.500405 2 N dxy 47 0.491427 2 N dxx
Vector 327 Occ=0.000000D+00 E= 4.974778D+00
MO Center= -9.7D-01, -1.0D-01, -1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.833315 2 N dxx 52 -0.829618 2 N dzz
53 -0.729400 2 N dxx 58 0.725326 2 N dzz
280 -0.567788 10 N dxy 286 0.494893 10 N dxy
283 0.460182 10 N dyz 284 -0.432537 10 N dzz
289 -0.397986 10 N dyz 290 0.393791 10 N dzz
Vector 328 Occ=0.000000D+00 E= 5.104905D+00
MO Center= 9.7D-01, -1.8D+00, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.861763 11 O px 299 -0.808928 11 O pz
293 -0.704236 11 O px 295 0.661351 11 O pz
336 -0.567182 13 O px 301 -0.561870 11 O px
338 0.531205 13 O pz 303 0.527571 11 O pz
332 0.468466 13 O px 334 -0.438644 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.126944D+00
MO Center= -7.6D-01, -4.9D-01, -7.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.641470 3 O px 297 -0.611858 11 O px
67 -0.602163 3 O pz 299 0.574658 11 O pz
7 -0.559188 1 O px 9 0.525026 1 O pz
61 -0.526112 3 O px 63 0.493910 3 O pz
293 0.492900 11 O px 295 -0.462962 11 O pz
Vector 330 Occ=0.000000D+00 E= 5.130391D+00
MO Center= -1.5D-01, -1.5D+00, -1.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.869414 13 O px 338 -0.817241 13 O pz
332 -0.703416 13 O px 334 0.661343 13 O pz
340 -0.624790 13 O px 342 0.588164 13 O pz
276 -0.568061 10 N px 7 -0.527802 1 O px
278 0.529010 10 N pz 9 0.495399 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.140080D+00
MO Center= -2.0D+00, 4.8D-01, -2.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.800264 3 O px 7 0.750768 1 O px
67 -0.753998 3 O pz 44 -0.714742 2 N px
9 -0.704966 1 O pz 46 0.668601 2 N pz
61 -0.645586 3 O px 3 -0.605218 1 O px
63 0.608186 3 O pz 69 -0.592775 3 O px
Vector 332 Occ=0.000000D+00 E= 5.151319D+00
MO Center= -3.0D-01, -5.1D-01, -2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.783726 9 C s 257 2.907874 9 C dxy
231 2.810106 8 C dyz 184 2.745398 7 C s
260 2.750944 9 C dyz 228 2.619635 8 C dxy
155 -2.558446 6 C s 399 -2.383493 16 H s
130 2.326962 5 C s 213 -2.187017 8 C s
Vector 333 Occ=0.000000D+00 E= 5.160220D+00
MO Center= -8.8D-01, 1.4D+00, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.722207 5 C pz 131 2.504641 5 C px
159 -2.488894 6 C s 188 -1.987969 7 C s
101 1.809536 4 C s 72 1.582274 3 O s
130 1.529225 5 C s 99 1.498451 4 C py
390 1.483179 15 H s 14 -1.473960 1 O s
Vector 334 Occ=0.000000D+00 E= 5.177378D+00
MO Center= 1.9D+00, 6.8D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.130173 14 O px 367 -1.066232 14 O pz
189 -0.981050 7 C px 191 0.930207 7 C pz
361 -0.899600 14 O px 363 0.849173 14 O pz
369 -0.845462 14 O px 218 0.831953 8 C px
371 0.796399 14 O pz 220 -0.785952 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.227024D+00
MO Center= -1.9D-01, -1.2D+00, -9.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.545510 13 O s 159 1.998100 6 C s
14 1.944866 1 O s 130 -1.882906 5 C s
184 -1.861498 7 C s 242 -1.835308 9 C s
101 -1.765514 4 C s 45 -1.722635 2 N py
249 1.667417 9 C pz 399 -1.647498 16 H s
Vector 336 Occ=0.000000D+00 E= 5.230450D+00
MO Center= -1.2D+00, 2.4D-01, -1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.515382 6 C s 130 -4.030006 5 C s
101 -3.721970 4 C s 45 -3.637237 2 N py
188 3.520866 7 C s 72 -3.276886 3 O s
131 -3.154863 5 C px 133 -3.073763 5 C pz
132 -2.971023 5 C py 14 2.939279 1 O s
Vector 337 Occ=0.000000D+00 E= 5.243691D+00
MO Center= 1.1D+00, -1.5D+00, 1.3D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.306709 11 O s 275 -3.785381 10 N s
130 2.934703 5 C s 278 -2.753199 10 N pz
276 -2.558529 10 N px 249 -2.164483 9 C pz
188 -2.062697 7 C s 101 2.051932 4 C s
162 1.987202 6 C pz 190 -1.933910 7 C py
Vector 338 Occ=0.000000D+00 E= 5.247532D+00
MO Center= -1.2D+00, -1.6D-01, -1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.827567 2 N s 275 -3.417208 10 N s
72 -2.254686 3 O s 343 2.214023 13 O s
14 -2.053746 1 O s 113 1.708991 4 C dxz
219 -1.639632 8 C py 277 1.332992 10 N py
104 1.275223 4 C pz 188 -1.275366 7 C s
Vector 339 Occ=0.000000D+00 E= 5.334108D+00
MO Center= 2.0D-01, 5.7D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.076178 10 N s 182 -2.304495 7 C py
95 2.005012 4 C py 186 -1.767421 7 C py
154 1.653771 6 C pz 115 1.613044 4 C dyz
39 -1.561753 2 N s 184 -1.564959 7 C s
202 1.563483 7 C dyz 125 1.528575 5 C pz
Vector 340 Occ=0.000000D+00 E= 5.375064D+00
MO Center= -6.1D-01, -9.2D-03, -6.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.373196 2 N s 242 -6.376555 9 C s
271 5.585636 10 N s 126 -5.492215 5 C s
155 4.537697 6 C s 184 -4.300399 7 C s
114 -4.018415 4 C dyy 97 3.857036 4 C s
213 3.291478 8 C s 93 -3.171965 4 C s
Vector 341 Occ=0.000000D+00 E= 5.500431D+00
MO Center= -2.3D-01, -5.1D-01, -2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.542589 10 N s 39 -7.538434 2 N s
215 4.858045 8 C py 184 -2.910492 7 C s
126 2.695177 5 C s 98 -2.631924 4 C px
100 -2.605789 4 C pz 209 -2.348186 8 C s
267 -2.296982 10 N s 93 2.140401 4 C s
Vector 342 Occ=0.000000D+00 E= 5.598952D+00
MO Center= 4.8D-01, -1.2D+00, 6.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.619579 10 N dyz 215 2.449772 8 C py
286 -2.440028 10 N dxy 184 -1.928322 7 C s
273 1.796130 10 N py 230 -1.687587 8 C dyy
229 1.670452 8 C dxz 213 1.442366 8 C s
271 1.302061 10 N s 114 1.219132 4 C dyy
Vector 343 Occ=0.000000D+00 E= 5.640567D+00
MO Center= -7.6D-01, 1.2D-01, -8.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.299377 4 C dyz 126 1.996366 5 C s
112 1.871646 4 C dxy 230 -1.874977 8 C dyy
184 -1.775136 7 C s 97 -1.669665 4 C s
242 1.675376 9 C s 42 -1.637010 2 N pz
113 1.563753 4 C dxz 229 1.557962 8 C dxz
Vector 344 Occ=0.000000D+00 E= 5.678471D+00
MO Center= -5.0D-01, -7.7D-01, -4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.401680 8 C py 273 1.962132 10 N py
228 1.721722 8 C dxy 231 1.722748 8 C dyz
57 -1.709504 2 N dyz 287 -1.688540 10 N dxz
112 -1.651179 4 C dxy 288 1.564689 10 N dyy
115 -1.506529 4 C dyz 100 -1.407047 4 C pz
Vector 345 Occ=0.000000D+00 E= 5.772744D+00
MO Center= -5.9D-01, -1.3D-01, -6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.987246 4 C dyz 112 3.859999 4 C dxy
242 -3.422444 9 C s 57 2.969539 2 N dyz
54 2.812992 2 N dxy 259 2.781913 9 C dyy
238 2.674590 9 C s 228 2.646565 8 C dxy
231 2.634683 8 C dyz 257 2.635730 9 C dxy
Vector 346 Occ=0.000000D+00 E= 5.946570D+00
MO Center= 1.6D+00, 2.7D-01, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.489169 6 C s 186 -2.405987 7 C py
229 2.185296 8 C dxz 130 -1.976281 5 C s
216 -1.858681 8 C pz 214 -1.799893 8 C px
228 -1.733298 8 C dxy 322 1.657609 12 H s
231 -1.638423 8 C dyz 159 1.494714 6 C s
Vector 347 Occ=0.000000D+00 E= 6.272405D+00
MO Center= 1.5D+00, -2.6D-01, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.230096 8 C s 271 1.959537 10 N s
215 1.494909 8 C py 200 -1.414481 7 C dxz
267 -1.209351 10 N s 184 -1.192247 7 C s
130 1.132755 5 C s 367 -1.038003 14 O pz
155 0.941156 6 C s 183 -0.931021 7 C pz
Vector 348 Occ=0.000000D+00 E= 6.389385D+00
MO Center= 9.6D-01, -9.3D-01, 1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -2.601469 8 C dyz 201 2.505938 7 C dyy
228 -2.421668 8 C dxy 155 2.069220 6 C s
229 -1.764096 8 C dxz 184 -1.676177 7 C s
242 -1.656044 9 C s 97 1.604262 4 C s
287 1.406681 10 N dxz 213 1.389004 8 C s
Vector 349 Occ=0.000000D+00 E= 6.407645D+00
MO Center= -1.4D+00, 5.5D-01, -1.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.201139 4 C dyy 213 -2.566057 8 C s
155 -2.259928 6 C s 56 -2.153221 2 N dyy
184 2.149660 7 C s 126 2.105626 5 C s
201 -2.057680 7 C dyy 122 -1.999138 5 C s
238 -1.977559 9 C s 231 1.795612 8 C dyz
Vector 350 Occ=0.000000D+00 E= 6.501647D+00
MO Center= 2.1D-01, -1.6D+00, 3.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.602135 7 C s 337 1.374012 13 O py
343 1.308616 13 O s 269 1.285800 10 N py
214 -1.262140 8 C px 216 -1.228928 8 C pz
268 1.197177 10 N px 215 -1.178989 8 C py
186 -1.170348 7 C py 37 -1.149514 2 N py
Vector 351 Occ=0.000000D+00 E= 6.525188D+00
MO Center= -1.4D+00, -8.5D-02, -1.5D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.192180 2 N py 99 -1.822863 4 C py
242 -1.700826 9 C s 41 1.569792 2 N py
57 -1.441927 2 N dyz 54 -1.378954 2 N dxy
14 -1.299323 1 O s 66 1.287594 3 O py
72 1.254904 3 O s 238 -1.238887 9 C s
Vector 352 Occ=0.000000D+00 E= 6.841225D+00
MO Center= 6.7D-01, -2.5D+00, 9.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.804060 13 O dzz 347 0.752958 13 O dxx
348 -0.641540 13 O dxy 312 -0.483755 11 O dyz
309 0.479637 11 O dxy 351 0.463808 13 O dyz
358 0.394372 13 O dzz 353 -0.368812 13 O dxx
354 0.320794 13 O dxy 357 -0.232864 13 O dyz
Vector 353 Occ=0.000000D+00 E= 6.847500D+00
MO Center= -2.2D+00, 7.1D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.686586 1 O dyz 77 -0.657042 3 O dxy
19 -0.623120 1 O dxy 18 -0.591852 1 O dxx
23 0.530876 1 O dzz 80 0.532144 3 O dyz
81 -0.500712 3 O dzz 76 0.445134 3 O dxx
28 -0.320183 1 O dyz 83 0.300445 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.856925D+00
MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.111551 11 O dxy 312 -1.037404 11 O dyz
315 -0.563847 11 O dxy 318 0.529341 11 O dyz
377 0.478267 14 O dxy 348 0.452169 13 O dxy
380 -0.453303 14 O dyz 351 -0.382136 13 O dyz
352 0.253212 13 O dzz 81 -0.247193 3 O dzz
Vector 355 Occ=0.000000D+00 E= 6.862595D+00
MO Center= -1.7D+00, 2.3D-01, -1.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.657876 3 O dzz 76 -0.626531 3 O dxx
18 -0.590063 1 O dxx 23 0.566695 1 O dzz
309 0.421584 11 O dxy 77 0.404194 3 O dxy
312 -0.393554 11 O dyz 87 -0.326772 3 O dzz
82 0.308646 3 O dxx 22 0.298597 1 O dyz
Vector 356 Occ=0.000000D+00 E= 6.949016D+00
MO Center= -1.7D+00, 4.6D-01, -1.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.474071 2 N s 97 -2.049005 4 C s
20 -1.322230 1 O dxz 213 -1.328760 8 C s
155 -1.254645 6 C s 242 0.909714 9 C s
275 0.884063 10 N s 78 -0.847364 3 O dxz
399 -0.801464 16 H s 126 0.777089 5 C s
Vector 357 Occ=0.000000D+00 E= 6.953834D+00
MO Center= -3.6D-01, -2.0D+00, -1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 -1.348494 13 O dxz 275 1.261791 10 N s
242 1.144783 9 C s 97 -1.121970 4 C s
215 0.940470 8 C py 43 -0.930684 2 N s
78 0.915600 3 O dxz 100 -0.911064 4 C pz
126 0.832719 5 C s 98 -0.806881 4 C px
Vector 358 Occ=0.000000D+00 E= 6.985673D+00
MO Center= -1.8D+00, 4.4D-02, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.046956 9 C s 213 -3.227730 8 C s
99 2.556788 4 C py 97 -2.374128 4 C s
41 -1.941610 2 N py 244 1.730454 9 C py
216 1.636318 8 C pz 214 1.537846 8 C px
10 1.182976 1 O s 78 -1.126619 3 O dxz
Vector 359 Occ=0.000000D+00 E= 7.016897D+00
MO Center= 1.3D+00, -2.0D+00, 1.6D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.853338 13 O dxy 351 -0.835211 13 O dyz
308 0.712761 11 O dxx 313 -0.713552 11 O dzz
354 -0.584118 13 O dxy 357 0.572570 13 O dyz
319 0.490278 11 O dzz 314 -0.487757 11 O dxx
377 -0.435610 14 O dxy 380 0.411229 14 O dyz
Vector 360 Occ=0.000000D+00 E= 7.040257D+00
MO Center= -2.2D+00, 6.5D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.835503 1 O dxy 80 -0.753319 3 O dyz
77 0.715334 3 O dxy 22 -0.701088 1 O dyz
25 -0.596503 1 O dxy 54 -0.566609 2 N dxy
86 0.538461 3 O dyz 57 0.530245 2 N dyz
83 -0.513143 3 O dxy 28 0.502175 1 O dyz
Vector 361 Occ=0.000000D+00 E= 7.057367D+00
MO Center= 1.2D+00, -1.9D+00, 1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 0.700927 13 O dyz 313 -0.668011 11 O dzz
308 0.662699 11 O dxx 348 -0.664175 13 O dxy
377 0.470780 14 O dxy 347 -0.463169 13 O dxx
357 -0.463393 13 O dyz 380 -0.462514 14 O dyz
314 -0.453836 11 O dxx 319 0.454976 11 O dzz
Vector 362 Occ=0.000000D+00 E= 7.069898D+00
MO Center= 1.9D+00, 4.0D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.900507 14 O dxx 381 -0.855004 14 O dzz
382 -0.592237 14 O dxx 387 0.562957 14 O dzz
380 -0.553671 14 O dyz 377 0.417370 14 O dxy
386 0.351193 14 O dyz 203 0.345895 7 C dzz
198 -0.332485 7 C dxx 369 0.301375 14 O px
Vector 363 Occ=0.000000D+00 E= 7.078178D+00
MO Center= -2.2D+00, 5.4D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.974665 3 O dxy 19 0.960692 1 O dxy
80 0.959023 3 O dyz 22 -0.863656 1 O dyz
83 0.667254 3 O dxy 25 -0.655420 1 O dxy
86 -0.656261 3 O dyz 28 0.589597 1 O dyz
40 -0.388688 2 N px 42 0.365050 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.087143D+00
MO Center= 1.8D+00, -2.2D-02, 1.9D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.086519 14 O dxy 380 -0.939616 14 O dyz
383 -0.713887 14 O dxy 386 0.616422 14 O dyz
309 -0.531651 11 O dxy 381 0.509549 14 O dzz
312 0.496687 11 O dyz 351 -0.431675 13 O dyz
348 0.428590 13 O dxy 376 -0.413517 14 O dxx
Vector 365 Occ=0.000000D+00 E= 7.154759D+00
MO Center= 1.0D+00, -1.3D+00, 1.2D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.909795 9 C s 155 -2.046024 6 C s
97 -2.004379 4 C s 126 1.376355 5 C s
186 1.263338 7 C py 216 1.116360 8 C pz
214 1.062802 8 C px 300 -1.067380 11 O s
275 -1.060212 10 N s 231 0.932066 8 C dyz
Vector 366 Occ=0.000000D+00 E= 7.179282D+00
MO Center= -1.6D+00, 3.7D-01, -1.8D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.029192 9 C s 126 1.497754 5 C s
97 -1.392725 4 C s 213 -1.241590 8 C s
41 1.101349 2 N py 155 -1.075258 6 C s
216 1.077987 8 C pz 214 0.995184 8 C px
186 0.839285 7 C py 243 0.785662 9 C px
Vector 367 Occ=0.000000D+00 E= 7.192425D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.369343 7 C s 215 -1.159599 8 C py
271 -1.146603 10 N s 274 0.899485 10 N pz
97 -0.891246 4 C s 309 -0.894020 11 O dxy
272 0.873384 10 N px 339 0.824909 13 O s
310 -0.809004 11 O dxz 312 -0.789384 11 O dyz
Vector 368 Occ=0.000000D+00 E= 7.298990D+00
MO Center= -7.6D-02, -9.4D-01, 8.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.178674 10 N s 242 -1.985725 9 C s
215 1.925945 8 C py 39 1.823542 2 N s
184 -1.773510 7 C s 275 1.684640 10 N s
273 1.534430 10 N py 126 -1.441638 5 C s
155 1.383000 6 C s 100 1.354692 4 C pz
Vector 369 Occ=0.000000D+00 E= 7.339908D+00
MO Center= -8.8D-01, -4.0D-01, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.362250 2 N s 271 -3.672450 10 N s
215 -3.156568 8 C py 126 -2.407928 5 C s
98 2.226929 4 C px 100 2.226575 4 C pz
213 1.969006 8 C s 43 1.873630 2 N s
42 1.742897 2 N pz 245 -1.687658 9 C pz
Vector 370 Occ=0.000000D+00 E= 7.457902D+00
MO Center= 1.4D+00, -4.6D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.930565 14 O s 271 -3.709766 10 N s
155 -3.209162 6 C s 339 1.970440 13 O s
187 -1.922313 7 C pz 321 -1.802083 12 H s
370 -1.748379 14 O py 186 1.680374 7 C py
185 -1.661104 7 C px 300 1.603202 11 O s
Vector 371 Occ=0.000000D+00 E= 7.494251D+00
MO Center= 1.4D+00, -9.1D-01, 1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.679343 14 O s 300 -2.690962 11 O s
187 -2.300380 7 C pz 215 -2.243774 8 C py
275 -2.146879 10 N s 185 -2.118288 7 C px
155 -2.106183 6 C s 273 -2.088921 10 N py
242 1.986069 9 C s 180 -1.947823 7 C s
Vector 372 Occ=0.000000D+00 E= 7.511514D+00
MO Center= -1.8D+00, 5.4D-01, -2.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.039193 3 O s 10 2.825479 1 O s
43 2.717796 2 N s 368 -2.572944 14 O s
242 -2.544358 9 C s 155 1.667358 6 C s
70 1.610660 3 O py 35 -1.582921 2 N s
159 -1.528669 6 C s 12 -1.516920 1 O py
Vector 373 Occ=0.000000D+00 E= 7.538171D+00
MO Center= 5.5D-01, -9.4D-01, 6.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.793508 11 O s 339 -3.139230 13 O s
214 2.684035 8 C px 216 2.680570 8 C pz
68 2.496410 3 O s 41 2.441567 2 N py
10 -2.383270 1 O s 272 -2.386844 10 N px
274 -2.370522 10 N pz 99 -2.257803 4 C py
Vector 374 Occ=0.000000D+00 E= 7.566871D+00
MO Center= -1.2D+00, -5.2D-03, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.272082 9 C s 41 -4.717974 2 N py
10 4.467006 1 O s 68 -4.367003 3 O s
99 4.135460 4 C py 300 2.748606 11 O s
126 -2.532045 5 C s 339 -2.370692 13 O s
216 2.003839 8 C pz 214 1.900045 8 C px
Vector 375 Occ=0.000000D+00 E= 7.616084D+00
MO Center= 1.5D+00, -6.3D-01, 1.7D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.435890 13 O s 242 -3.538133 9 C s
300 -2.987616 11 O s 216 -2.908176 8 C pz
214 -2.837276 8 C px 273 2.626363 10 N py
186 -2.518439 7 C py 184 2.401800 7 C s
272 2.166613 10 N px 275 2.158975 10 N s
Vector 376 Occ=0.000000D+00 E= 7.700677D+00
MO Center= 2.0D+00, 4.6D-01, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.542763 8 C py 321 -2.268147 12 H s
372 -2.238286 14 O s 186 2.109010 7 C py
328 -1.778919 12 H py 275 1.628244 10 N s
213 1.600159 8 C s 185 1.451025 7 C px
386 -1.394129 14 O dyz 370 -1.367883 14 O py
Vector 377 Occ=0.000000D+00 E= 8.740432D+00
MO Center= 1.2D-02, 5.6D-01, -4.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.774755 9 C s 97 3.713278 4 C s
122 3.227203 5 C s 213 3.214559 8 C s
43 -2.923445 2 N s 93 2.717360 4 C s
151 2.539494 6 C s 180 2.453739 7 C s
209 2.450302 8 C s 242 2.256973 9 C s
Vector 378 Occ=0.000000D+00 E= 8.824883D+00
MO Center= 2.3D-01, 8.3D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.530614 6 C s 238 -3.966400 9 C s
184 3.345053 7 C s 213 -3.201593 8 C s
126 3.070142 5 C s 97 -2.708601 4 C s
122 2.154188 5 C s 180 2.010122 7 C s
163 -1.733965 6 C dxx 166 -1.728479 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.865652D+00
MO Center= 2.8D-01, 5.5D-01, 2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.012709 8 C s 209 3.673595 8 C s
97 -3.580168 4 C s 180 3.529876 7 C s
184 3.154529 7 C s 122 -3.101561 5 C s
93 -2.877788 4 C s 275 -2.732126 10 N s
43 2.425998 2 N s 221 -1.806753 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.043926D+00
MO Center= 7.2D-02, 7.3D-01, 6.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.382476 4 C s 184 5.079422 7 C s
155 -4.316822 6 C s 242 -3.885642 9 C s
93 3.315771 4 C s 151 -2.968738 6 C s
180 2.807590 7 C s 238 -2.468438 9 C s
43 -2.180547 2 N s 116 -2.003458 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.055793D+00
MO Center= 2.0D-01, 5.3D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.376745 8 C s 126 4.718936 5 C s
242 -4.416576 9 C s 184 -3.870019 7 C s
122 3.355988 5 C s 159 3.083285 6 C s
209 3.094328 8 C s 130 -2.484877 5 C s
275 -2.427747 10 N s 188 2.383316 7 C s
Vector 382 Occ=0.000000D+00 E= 9.187218D+00
MO Center= 1.2D-01, 1.0D+00, 3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.733794 6 C s 97 7.041285 4 C s
126 -7.058026 5 C s 242 -6.750726 9 C s
184 -6.375405 7 C s 213 6.178727 8 C s
151 3.077591 6 C s 122 -2.469061 5 C s
238 -2.329742 9 C s 130 2.150967 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282453D+01
MO Center= -4.9D-01, -5.2D-01, -4.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.385290 2 N s 271 -5.157781 10 N s
35 4.915419 2 N s 267 -4.650257 10 N s
47 -2.349459 2 N dxx 52 -2.349134 2 N dzz
50 -2.324672 2 N dyy 279 2.228759 10 N dxx
282 2.232085 10 N dyy 284 2.228706 10 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284277D+01
MO Center= -3.5D-01, -6.4D-01, -3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.560020 10 N s 39 5.068305 2 N s
267 4.834722 10 N s 35 4.663113 2 N s
279 -2.343573 10 N dxx 282 -2.340047 10 N dyy
284 -2.343499 10 N dzz 47 -2.236206 2 N dxx
52 -2.235852 2 N dzz 50 -2.217376 2 N dyy
Vector 385 Occ=0.000000D+00 E= 1.789311D+01
MO Center= 1.4D+00, -1.6D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.383938 10 N s 296 5.169956 11 O s
300 4.916784 11 O s 304 -4.473096 11 O s
335 4.229800 13 O s 339 3.952885 13 O s
364 -3.481408 14 O s 159 -3.359136 6 C s
368 -3.145243 14 O s 343 -2.943647 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794201D+01
MO Center= -1.5D+00, 5.5D-01, -1.7D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.972672 2 N s 64 4.914399 3 O s
68 4.849015 3 O s 6 4.790421 1 O s
10 4.534912 1 O s 159 4.393055 6 C s
14 -4.298010 1 O s 72 -4.237421 3 O s
130 -3.885491 5 C s 133 -3.422142 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.795909D+01
MO Center= 1.0D+00, -4.9D-02, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.772446 14 O s 368 5.646812 14 O s
275 4.458039 10 N s 43 3.514958 2 N s
339 3.393790 13 O s 335 3.363033 13 O s
343 -3.210838 13 O s 376 -2.561667 14 O dxx
381 -2.560567 14 O dzz 379 -2.545793 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812592D+01
MO Center= -2.0D+00, 3.8D-01, -2.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.181081 1 O s 72 -7.016468 3 O s
68 5.817972 3 O s 10 -5.787679 1 O s
45 -5.642163 2 N py 6 -5.018847 1 O s
64 5.021962 3 O s 343 -2.275679 13 O s
18 2.264277 1 O dxx 21 2.265803 1 O dyy
Vector 389 Occ=0.000000D+00 E= 1.814891D+01
MO Center= 9.7D-01, -2.0D+00, 1.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.877648 11 O s 343 -7.171425 13 O s
300 -6.282246 11 O s 339 5.819808 13 O s
296 -4.973107 11 O s 335 4.714226 13 O s
276 -3.957722 10 N px 278 -3.959530 10 N pz
277 -2.666307 10 N py 130 2.516777 5 C s
Vector 390 Occ=0.000000D+00 E= 3.499663D+01
MO Center= 2.7D-01, 1.2D+00, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.970667 6 C s 151 4.413504 6 C s
147 -3.105302 6 C s 242 2.976027 9 C s
213 2.953046 8 C s 97 2.817340 4 C s
122 2.830953 5 C s 238 2.708849 9 C s
43 -2.626945 2 N s 130 2.589645 5 C s
Vector 391 Occ=0.000000D+00 E= 3.590889D+01
MO Center= 1.6D-02, 1.1D+00, -8.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.726157 5 C s 155 -5.243543 6 C s
213 4.598870 8 C s 122 4.162637 5 C s
159 3.908101 6 C s 242 -3.416539 9 C s
118 -3.068852 5 C s 130 -3.027340 5 C s
188 2.930705 7 C s 275 -2.542164 10 N s
Vector 392 Occ=0.000000D+00 E= 3.605812D+01
MO Center= 3.8D-01, 9.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.540761 4 C s 184 5.373539 7 C s
126 -5.026153 5 C s 180 3.902301 7 C s
122 -3.054349 5 C s 176 -3.052024 7 C s
118 2.560258 5 C s 213 2.250982 8 C s
209 2.216834 8 C s 198 -2.122006 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.624785D+01
MO Center= 3.9D-01, 2.8D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.677408 8 C s 184 6.391038 7 C s
238 -4.567741 9 C s 97 -3.604442 4 C s
151 3.236408 6 C s 180 3.031838 7 C s
176 -2.687324 7 C s 234 2.431035 9 C s
201 -2.236478 7 C dyy 203 -2.054752 7 C dzz
Vector 394 Occ=0.000000D+00 E= 3.635063D+01
MO Center= -2.7D-01, 2.2D-01, -3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.493077 4 C s 213 -5.872978 8 C s
93 4.394059 4 C s 43 -3.848871 2 N s
89 -3.650203 4 C s 209 -3.504517 8 C s
205 2.830540 8 C s 116 -2.752549 4 C dzz
111 -2.737532 4 C dxx 114 -2.713771 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.664038D+01
MO Center= 1.2D-01, 4.0D-01, 9.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.544500 7 C s 242 5.419213 9 C s
213 -5.253696 8 C s 238 4.702411 9 C s
155 -4.394926 6 C s 97 -3.867057 4 C s
126 3.831122 5 C s 151 -3.288582 6 C s
234 -2.933798 9 C s 180 2.388570 7 C s
Vector 396 Occ=0.000000D+00 E= 5.102619D+01
MO Center= -7.2D-01, -3.3D-01, -7.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.514957 2 N s 271 -5.113741 10 N s
35 4.235973 2 N s 31 -3.499246 2 N s
267 -3.415344 10 N s 263 2.823281 10 N s
53 -2.171544 2 N dxx 58 -2.169966 2 N dzz
30 2.061007 2 N s 47 -2.058667 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.123734D+01
MO Center= -1.3D-01, -8.4D-01, -5.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.694747 10 N s 39 5.350079 2 N s
267 4.195268 10 N s 263 -3.515029 10 N s
35 3.408014 2 N s 31 -2.833857 2 N s
285 -2.222860 10 N dxx 290 -2.225554 10 N dzz
288 -2.202998 10 N dyy 262 2.064487 10 N s
Vector 398 Occ=0.000000D+00 E= 6.763168D+01
MO Center= 1.2D+00, -1.8D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.628628 10 N s 300 5.015212 11 O s
304 -4.838004 11 O s 339 4.432193 13 O s
159 -4.234497 6 C s 343 -3.702285 13 O s
296 3.558159 11 O s 335 3.202236 13 O s
292 -2.993651 11 O s 331 -2.687494 13 O s
Vector 399 Occ=0.000000D+00 E= 6.777309D+01
MO Center= -1.8D+00, 6.1D-01, -2.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.340297 2 N s 68 5.088942 3 O s
10 4.876192 1 O s 14 -4.892726 1 O s
72 -4.865617 3 O s 159 4.717313 6 C s
130 -4.556888 5 C s 133 -3.869039 5 C pz
131 -3.757044 5 C px 101 -3.679548 4 C s
Vector 400 Occ=0.000000D+00 E= 6.788584D+01
MO Center= 1.4D+00, 1.1D-01, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.408215 14 O s 364 4.423030 14 O s
275 4.383443 10 N s 360 -3.757087 14 O s
343 -3.587020 13 O s 339 3.294948 13 O s
43 2.557422 2 N s 359 2.330585 14 O s
382 -2.282387 14 O dxx 385 -2.279879 14 O dyy
Vector 401 Occ=0.000000D+00 E= 6.842588D+01
MO Center= -2.1D+00, 4.9D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.337605 1 O s 72 -8.146410 3 O s
45 -6.676173 2 N py 10 -6.142271 1 O s
68 6.171314 3 O s 6 -3.556529 1 O s
64 3.553005 3 O s 2 3.074909 1 O s
60 -3.077580 3 O s 24 1.958569 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.862447D+01
MO Center= 1.2D+00, -2.0D+00, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.237250 11 O s 343 -8.199597 13 O s
300 -6.875777 11 O s 339 6.108496 13 O s
276 -4.636263 10 N px 278 -4.639565 10 N pz
296 -3.569295 11 O s 335 3.231427 13 O s
292 3.174817 11 O s 130 3.153598 5 C s
center of mass
--------------
x = -0.01824817 y = -0.07106496 z = -0.01265631
moments of inertia (a.u.)
------------------
3067.180586975831 421.689505890329 -1465.231753638013
421.689505890329 2954.350811411297 587.761605551148
-1465.231753638013 587.761605551148 2792.408376899622
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.134153 0.414459 0.414459 -0.963071
1 0 1 0 -1.273472 2.090474 2.090474 -5.454420
1 0 0 1 -0.020816 0.242390 0.242390 -0.505597
2 2 0 0 -69.196378 -374.783683 -374.783683 680.370987
2 1 1 0 -1.322301 105.546600 105.546600 -212.415502
2 1 0 1 -14.244285 -379.068169 -379.068169 743.892053
2 0 2 0 -80.119815 -412.305796 -412.305796 744.491777
2 0 1 1 0.933920 149.103703 149.103703 -297.273485
2 0 0 2 -70.932784 -445.256018 -445.256018 819.579252
Line search:
step= 1.00 grad=-4.0D-06 hess= 4.3D-06 energy= -716.127038 mode=accept
new step= 1.00 predicted energy= -716.127038
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.15817006 1.69921686 -2.45865139
2 N 7.0000 -1.79665518 0.62571583 -1.97118216
3 O 8.0000 -2.24665759 -0.46357528 -2.34537348
4 C 6.0000 -0.79636612 0.65342057 -0.90971511
5 C 6.0000 -0.25545779 1.88338298 -0.45059579
6 C 6.0000 0.69669322 1.97870589 0.55263952
7 C 6.0000 1.09656096 0.74190672 1.09489312
8 C 6.0000 0.56091725 -0.51021234 0.64647982
9 C 6.0000 -0.39774372 -0.54570293 -0.37031171
10 N 7.0000 0.95884308 -1.78511267 1.19155342
11 O 8.0000 1.81713310 -1.81013659 2.10740174
12 H 1.0000 2.18579321 -0.16777690 2.33781651
13 O 8.0000 0.46131884 -2.82497151 0.76072706
14 O 8.0000 2.02333569 0.76101443 2.07547575
15 H 1.0000 -0.63188918 2.77737494 -0.93413962
16 H 1.0000 -0.80215721 -1.48156375 -0.71080272
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 762.8883449742
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.9630709429 -5.4544202091 -0.5055972989
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24960E-07
Largest S eigenvalue : 8.84535E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.25D-07 1.24D-06 1.89D-06 5.44D-06 8.85D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 8566.3
Time prior to 1st pass: 8566.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1270380923 -1.48D+03 1.94D-05 1.54D-05 8599.9
d= 0,ls=0.0,diis 2 -716.1270260660 1.20D-05 1.45D-05 1.41D-04 8633.4
d= 0,ls=0.0,diis 3 -716.1270395681 -1.35D-05 4.39D-07 6.27D-08 8667.8
d= 0,ls=0.0,diis 4 -716.1270395718 -3.65D-09 2.94D-07 2.40D-08 8702.4
Total DFT energy = -716.127039571759
One electron energy = -2505.333879308014
Coulomb energy = 1116.859938271121
Exchange-Corr. energy = -90.541443509037
Nuclear repulsion energy = 762.888344974171
Numeric. integr. density = 93.999976263686
Total iterative time = 136.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905757D+01
MO Center= 1.8D+00, -1.8D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552702 11 O s 292 0.463225 11 O s
304 -0.058518 11 O s 300 0.047096 11 O s
275 0.036545 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905465D+01
MO Center= 4.6D-01, -2.8D+00, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552695 13 O s 331 0.463244 13 O s
343 -0.054916 13 O s 339 0.045485 13 O s
275 0.036980 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904312D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552692 1 O s 2 0.463248 1 O s
14 -0.056533 1 O s 10 0.044442 1 O s
43 0.041233 2 N s 45 0.028906 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904139D+01
MO Center= -2.2D+00, -4.6D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552693 3 O s 60 0.463247 3 O s
72 -0.055684 3 O s 68 0.044960 3 O s
43 0.041197 2 N s 45 -0.028172 2 N py
159 0.025726 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903441D+01
MO Center= 2.0D+00, 7.6D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552703 14 O s 360 0.463220 14 O s
368 0.040726 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444734D+01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559276 10 N s 263 0.457671 10 N s
271 0.049880 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443483D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559272 2 N s 31 0.457688 2 N s
39 0.050967 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013294D+01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565249 7 C s 176 0.452788 7 C s
184 0.055597 7 C s 180 0.034217 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011876D+01
MO Center= 5.6D-01, -5.1D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565173 8 C s 205 0.452522 8 C s
213 0.070735 8 C s 209 0.031738 8 C s
275 -0.026193 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010644D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565168 4 C s 89 0.452526 4 C s
97 0.074983 4 C s 43 -0.035607 2 N s
93 0.030983 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008331D+01
MO Center= -4.0D-01, -5.5D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565094 9 C s 234 0.452535 9 C s
238 0.044934 9 C s 155 0.026707 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005587D+01
MO Center= -2.6D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565174 5 C s 118 0.452835 5 C s
126 0.048921 5 C s 122 0.037659 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993700D+00
MO Center= 7.0D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565151 6 C s 147 0.453177 6 C s
151 0.040730 6 C s 155 0.036874 6 C s
242 0.027252 9 C s
Vector 14 Occ=2.000000D+00 E=-1.119107D+00
MO Center= 1.0D+00, -2.1D+00, 1.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386686 10 N s 335 0.274717 13 O s
296 0.258140 11 O s 271 0.164754 10 N s
339 0.164875 13 O s 300 0.150438 11 O s
263 -0.138431 10 N s 275 0.096652 10 N s
331 -0.094489 13 O s 262 -0.091624 10 N s
Vector 15 Occ=2.000000D+00 E=-1.108140D+00
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391060 2 N s 6 0.269844 1 O s
64 0.263673 3 O s 10 0.157052 1 O s
68 0.155117 3 O s 39 0.153213 2 N s
31 -0.139282 2 N s 43 0.100564 2 N s
2 -0.092503 1 O s 30 -0.092254 2 N s
Vector 16 Occ=2.000000D+00 E=-9.542386D-01
MO Center= 1.5D+00, -6.2D-01, 1.7D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.368997 14 O s 368 0.250336 14 O s
335 -0.242761 13 O s 296 0.228642 11 O s
339 -0.190185 13 O s 300 0.181359 11 O s
360 -0.125187 14 O s 180 0.117708 7 C s
331 0.083477 13 O s 268 0.081205 10 N px
Vector 17 Occ=2.000000D+00 E=-9.342912D-01
MO Center= 1.4D+00, -8.5D-01, 1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.343875 14 O s 296 -0.288790 11 O s
335 0.246223 13 O s 368 0.230032 14 O s
300 -0.220956 11 O s 339 0.188533 13 O s
360 -0.116164 14 O s 292 0.098897 11 O s
268 -0.098320 10 N px 270 -0.098658 10 N pz
Vector 18 Occ=2.000000D+00 E=-9.329839D-01
MO Center= -2.0D+00, 6.0D-01, -2.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.358253 3 O s 6 0.354627 1 O s
68 -0.266555 3 O s 10 0.261674 1 O s
37 0.206927 2 N py 33 0.145177 2 N py
60 0.122709 3 O s 2 -0.121256 1 O s
59 0.079481 3 O s 1 -0.078551 1 O s
Vector 19 Occ=2.000000D+00 E=-7.657810D-01
MO Center= -4.2D-02, -2.8D-02, -4.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.255706 8 C s 238 0.240892 9 C s
93 0.238566 4 C s 122 0.138136 5 C s
180 0.118987 7 C s 213 0.100004 8 C s
205 -0.096197 8 C s 242 0.093311 9 C s
234 -0.091171 9 C s 335 -0.089482 13 O s
Vector 20 Occ=2.000000D+00 E=-7.072535D-01
MO Center= -1.5D-01, -2.3D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.253485 4 C s 209 -0.231778 8 C s
267 -0.158744 10 N s 275 0.148644 10 N s
269 -0.134970 10 N py 43 -0.132226 2 N s
296 0.128135 11 O s 335 0.127236 13 O s
35 0.120785 2 N s 122 0.121173 5 C s
Vector 21 Occ=2.000000D+00 E=-6.427707D-01
MO Center= 1.1D-01, 7.9D-01, 4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.256983 6 C s 180 0.221079 7 C s
122 0.200568 5 C s 35 -0.141427 2 N s
64 0.109392 3 O s 267 -0.105869 10 N s
68 0.097423 3 O s 147 -0.093691 6 C s
155 0.093458 6 C s 6 0.088282 1 O s
Vector 22 Occ=2.000000D+00 E=-5.962696D-01
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.325123 9 C s 267 -0.197514 10 N s
35 -0.154156 2 N s 296 0.142574 11 O s
122 -0.137878 5 C s 300 0.134970 11 O s
242 0.130231 9 C s 6 0.123135 1 O s
234 -0.118780 9 C s 10 0.109747 1 O s
Vector 23 Occ=2.000000D+00 E=-5.555311D-01
MO Center= 1.6D-01, 7.8D-01, 9.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.283094 7 C s 122 0.267748 5 C s
35 -0.180126 2 N s 126 0.129226 5 C s
64 0.126415 3 O s 68 0.123085 3 O s
364 0.111288 14 O s 267 0.107417 10 N s
184 -0.105786 7 C s 211 -0.102404 8 C py
Vector 24 Occ=2.000000D+00 E=-4.974935D-01
MO Center= 9.3D-01, -8.3D-01, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.223944 10 N s 300 -0.202659 11 O s
335 -0.194680 13 O s 339 -0.184078 13 O s
209 -0.169710 8 C s 296 -0.166570 11 O s
271 0.127213 10 N s 238 0.111713 9 C s
366 0.110197 14 O py 213 -0.105028 8 C s
Vector 25 Occ=2.000000D+00 E=-4.672162D-01
MO Center= -4.7D-01, 3.6D-01, -5.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.213200 6 C s 35 0.195042 2 N s
68 -0.192357 3 O s 64 -0.181255 3 O s
93 -0.165363 4 C s 10 -0.159764 1 O s
6 -0.149789 1 O s 182 0.128375 7 C py
66 0.110416 3 O py 39 0.109424 2 N s
Vector 26 Occ=2.000000D+00 E=-4.503359D-01
MO Center= -4.9D-02, -3.8D-01, -1.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.155195 11 O s 10 0.143745 1 O s
296 0.141447 11 O s 6 0.127759 1 O s
68 0.126637 3 O s 269 0.124757 10 N py
64 0.112138 3 O s 35 -0.111436 2 N s
8 0.109770 1 O py 66 -0.109405 3 O py
Vector 27 Occ=2.000000D+00 E=-4.284201D-01
MO Center= 9.5D-01, -1.8D+00, 1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240144 10 N px 270 -0.225791 10 N pz
264 0.157259 10 N px 272 0.152775 10 N px
266 -0.147867 10 N pz 274 -0.143639 10 N pz
336 0.130565 13 O px 297 0.126766 11 O px
338 -0.122551 13 O pz 299 -0.119052 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.219983D-01
MO Center= 1.0D-01, 8.6D-01, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.172390 1 O s 151 0.161862 6 C s
6 0.154960 1 O s 367 0.128301 14 O pz
366 -0.123338 14 O py 8 0.115228 1 O py
95 -0.113165 4 C py 365 0.109615 14 O px
321 0.103718 12 H s 183 -0.099184 7 C pz
Vector 29 Occ=2.000000D+00 E=-4.165000D-01
MO Center= 2.9D-01, -1.7D+00, 4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.258734 13 O s 335 0.209452 13 O s
337 -0.188909 13 O py 269 0.170353 10 N py
130 0.154957 5 C s 300 -0.140463 11 O s
159 -0.137772 6 C s 333 -0.132808 13 O py
68 -0.122711 3 O s 341 -0.122248 13 O py
Vector 30 Occ=2.000000D+00 E=-4.161596D-01
MO Center= -1.8D+00, 5.8D-01, -2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.241554 2 N px 38 -0.228118 2 N pz
32 0.158236 2 N px 40 0.154267 2 N px
34 -0.149433 2 N pz 42 -0.145358 2 N pz
7 0.130835 1 O px 65 0.129171 3 O px
9 -0.123123 1 O pz 67 -0.121550 3 O pz
Vector 31 Occ=2.000000D+00 E=-4.002780D-01
MO Center= -6.1D-01, -3.4D-01, -6.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.186300 3 O s 37 0.167392 2 N py
66 -0.153266 3 O py 64 0.149076 3 O s
300 -0.139641 11 O s 10 -0.136971 1 O s
93 -0.129519 4 C s 296 -0.114710 11 O s
33 0.109290 2 N py 270 0.109401 10 N pz
Vector 32 Occ=2.000000D+00 E=-3.892853D-01
MO Center= -7.2D-01, 6.6D-01, -8.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.153346 2 N py 93 0.147185 4 C s
10 -0.136460 1 O s 68 0.136176 3 O s
389 -0.130004 15 H s 8 -0.128966 1 O py
124 -0.120290 5 C py 122 -0.112635 5 C s
64 0.109070 3 O s 240 0.105929 9 C py
Vector 33 Occ=2.000000D+00 E=-3.622253D-01
MO Center= 2.0D-01, 3.2D-02, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.129609 9 C pz 368 0.130047 14 O s
239 0.126310 9 C px 366 0.119168 14 O py
182 0.117972 7 C py 364 0.117337 14 O s
399 -0.110462 16 H s 212 -0.101268 8 C pz
210 -0.100097 8 C px 130 -0.098326 5 C s
Vector 34 Occ=2.000000D+00 E=-3.029488D-01
MO Center= -1.6D-01, 5.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.194191 4 C py 240 -0.189651 9 C py
124 -0.148775 5 C py 91 0.134511 4 C py
236 -0.134053 9 C py 399 0.129361 16 H s
180 0.117727 7 C s 99 0.114501 4 C py
398 0.113966 16 H s 244 -0.111598 9 C py
Vector 35 Occ=2.000000D+00 E=-2.918396D-01
MO Center= 1.2D+00, 5.0D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.200436 14 O px 367 -0.188946 14 O pz
369 0.174451 14 O px 371 -0.164478 14 O pz
181 0.152394 7 C px 183 -0.143966 7 C pz
361 0.136557 14 O px 363 -0.128728 14 O pz
177 0.098763 7 C px 179 -0.093294 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.694094D-01
MO Center= 1.0D+00, 8.2D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.198157 14 O py 368 0.168720 14 O s
365 0.154407 14 O px 370 0.149844 14 O py
367 0.143868 14 O pz 130 -0.140091 5 C s
362 0.138406 14 O py 369 0.128562 14 O px
371 0.121231 14 O pz 188 0.118138 7 C s
Vector 37 Occ=2.000000D+00 E=-2.541746D-01
MO Center= 5.2D-01, 7.0D-01, 4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.179286 11 O py 302 0.171112 11 O py
389 0.147527 15 H s 124 0.139735 5 C py
182 0.136992 7 C py 294 0.124808 11 O py
125 -0.112771 5 C pz 154 0.110816 6 C pz
388 0.110724 15 H s 366 -0.107371 14 O py
Vector 38 Occ=2.000000D+00 E=-2.354487D-01
MO Center= 3.7D-01, 1.3D-01, 3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.155324 14 O px 367 -0.146774 14 O pz
369 0.138708 14 O px 239 -0.134248 9 C px
94 -0.133562 4 C px 371 -0.131111 14 O pz
96 0.125516 4 C pz 241 0.126125 9 C pz
361 0.106097 14 O px 297 0.100286 11 O px
Vector 39 Occ=2.000000D+00 E=-2.139709D-01
MO Center= 5.0D-01, -1.4D+00, 6.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.200172 13 O py 298 0.184567 11 O py
302 0.173879 11 O py 341 0.173822 13 O py
338 -0.165455 13 O pz 342 -0.157530 13 O pz
333 0.140494 13 O py 275 -0.131852 10 N s
294 0.129617 11 O py 366 0.121490 14 O py
Vector 40 Occ=2.000000D+00 E=-2.136894D-01
MO Center= 1.1D+00, -2.0D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.225511 13 O px 297 0.217004 11 O px
299 -0.209993 11 O pz 340 -0.204341 13 O px
301 0.201184 11 O px 338 0.196105 13 O pz
303 -0.193788 11 O pz 342 0.176878 13 O pz
332 -0.154849 13 O px 293 0.149106 11 O px
Vector 41 Occ=2.000000D+00 E=-2.021514D-01
MO Center= -1.5D+00, -9.4D-02, -1.6D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.193890 2 N s 67 -0.189957 3 O pz
65 -0.174991 3 O px 71 -0.174260 3 O pz
9 -0.173380 1 O pz 7 -0.165645 1 O px
69 -0.159411 3 O px 13 -0.154518 1 O pz
11 -0.149171 1 O px 63 -0.133941 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.015554D-01
MO Center= -2.2D+00, 5.9D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232601 3 O px 7 0.225918 1 O px
67 0.218988 3 O pz 9 -0.212007 1 O pz
69 -0.211776 3 O px 11 0.204851 1 O px
71 0.199365 3 O pz 13 -0.192215 1 O pz
61 -0.159808 3 O px 3 0.155107 1 O px
Vector 43 Occ=2.000000D+00 E=-1.911170D-01
MO Center= 9.9D-01, -1.4D+00, 1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.310656 11 O py 302 0.300729 11 O py
294 0.215522 11 O py 338 0.184397 13 O pz
336 0.167722 13 O px 342 0.165711 13 O pz
366 0.150122 14 O py 340 0.149074 13 O px
334 0.128480 13 O pz 248 0.125615 9 C py
Vector 44 Occ=2.000000D+00 E=-1.780869D-01
MO Center= -2.0D+00, 6.2D-01, -2.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.332933 6 C s 130 0.310122 5 C s
188 -0.264550 7 C s 101 0.260504 4 C s
133 0.251990 5 C pz 131 0.248713 5 C px
8 -0.213112 1 O py 66 -0.205736 3 O py
162 0.187049 6 C pz 12 -0.184840 1 O py
Vector 45 Occ=2.000000D+00 E=-1.476399D-01
MO Center= 1.2D-01, 3.0D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177755 8 C px 212 -0.167125 8 C pz
214 0.157512 8 C px 123 -0.147491 5 C px
216 -0.148208 8 C pz 125 0.138915 5 C pz
127 -0.117381 5 C px 206 0.116141 8 C px
94 -0.111026 4 C px 129 0.110606 5 C pz
Vector 46 Occ=2.000000D+00 E=-1.113838D-01
MO Center= 3.9D-01, 8.7D-01, 3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.142553 6 C px 365 -0.140161 14 O px
369 -0.135847 14 O px 154 -0.134091 6 C pz
367 0.132348 14 O pz 371 0.128197 14 O pz
239 -0.116902 9 C px 181 0.115554 7 C px
156 0.112874 6 C px 185 0.111467 7 C px
Vector 47 Occ=2.000000D+00 E=-4.778152D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.352968 6 C s 153 0.267444 6 C py
151 0.233310 6 C s 157 0.231624 6 C py
149 0.188898 6 C py 159 0.118630 6 C s
152 0.113010 6 C px 122 -0.104696 5 C s
372 -0.098701 14 O s 154 0.094823 6 C pz
Vector 48 Occ=0.000000D+00 E= 9.861772D-03
MO Center= 3.0D-01, -1.2D+00, 4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.243877 10 N px 274 -0.229118 10 N pz
268 0.213069 10 N px 270 -0.200238 10 N pz
340 -0.162002 13 O px 301 -0.160967 11 O px
342 0.152247 13 O pz 303 0.151285 11 O pz
336 -0.145129 13 O px 297 -0.144236 11 O px
Vector 49 Occ=0.000000D+00 E= 2.878063D-02
MO Center= -9.0D-01, 5.0D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238921 2 N px 42 -0.224629 2 N pz
36 0.205700 2 N px 38 -0.193456 2 N pz
69 -0.157319 3 O px 11 -0.153503 1 O px
185 0.149667 7 C px 71 0.147952 3 O pz
13 0.144329 1 O pz 65 -0.140604 3 O px
Vector 50 Occ=0.000000D+00 E= 1.052257D-01
MO Center= -1.2D-02, -1.1D+00, 9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.417905 16 H s 248 3.359167 9 C py
275 -3.033685 10 N s 219 -2.662750 8 C py
43 -2.449501 2 N s 247 1.740801 9 C px
130 -1.730978 5 C s 391 1.721295 15 H s
104 -1.579909 4 C pz 102 -1.546454 4 C px
Vector 51 Occ=0.000000D+00 E= 1.172746D-01
MO Center= 6.3D-01, 1.7D+00, 5.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.572682 15 H s 132 -3.649933 5 C py
133 3.568101 5 C pz 131 3.034983 5 C px
323 -2.658488 12 H s 159 -2.523513 6 C s
191 2.266537 7 C pz 43 -2.051441 2 N s
189 2.005468 7 C px 104 -1.851954 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.240000D-01
MO Center= 2.8D-02, 7.5D-02, 2.4D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.694989 16 H s 159 5.000270 6 C s
391 -4.883973 15 H s 248 4.585313 9 C py
133 -4.479826 5 C pz 130 -4.064078 5 C s
131 -4.040931 5 C px 188 3.851146 7 C s
101 -3.482273 4 C s 190 3.167202 7 C py
Vector 53 Occ=0.000000D+00 E= 1.268849D-01
MO Center= 3.5D-01, 3.0D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.583417 8 C px 220 -0.550289 8 C pz
247 -0.452626 9 C px 249 0.431244 9 C pz
131 0.350714 5 C px 160 -0.327989 6 C px
133 -0.325522 5 C pz 162 0.308880 6 C pz
214 0.286931 8 C px 216 -0.269568 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.384682D-01
MO Center= -2.0D-01, 6.7D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.857381 4 C px 104 -0.786350 4 C pz
247 -0.532133 9 C px 249 0.488188 9 C pz
131 -0.431954 5 C px 133 0.390572 5 C pz
44 -0.314665 2 N px 98 0.303524 4 C px
46 0.293293 2 N pz 100 -0.282992 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.537265D-01
MO Center= 7.5D-03, -4.0D-01, 4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.455934 10 N s 43 6.717210 2 N s
130 -4.158307 5 C s 219 3.835540 8 C py
101 -3.556739 4 C s 401 3.518628 16 H s
246 -2.983554 9 C s 104 2.528559 4 C pz
217 -2.449584 8 C s 102 2.416919 4 C px
Vector 56 Occ=0.000000D+00 E= 1.565667D-01
MO Center= -4.1D-01, -1.9D-01, -4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.267961 2 N s 104 5.289010 4 C pz
102 4.679765 4 C px 159 4.685166 6 C s
130 -4.531819 5 C s 219 -4.364914 8 C py
220 3.941625 8 C pz 101 -3.675628 4 C s
275 -3.686969 10 N s 218 3.308520 8 C px
Vector 57 Occ=0.000000D+00 E= 1.693873D-01
MO Center= -8.5D-02, 3.4D-02, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.426856 9 C px 249 -0.390258 9 C pz
189 0.342605 7 C px 191 -0.306554 7 C pz
131 0.213717 5 C px 243 -0.196713 9 C px
245 0.186702 9 C pz 133 -0.151498 5 C pz
127 -0.127423 5 C px 104 -0.119773 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.741914D-01
MO Center= 1.2D+00, 8.4D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.247451 6 C s 130 -4.755254 5 C s
191 -3.541625 7 C pz 101 -3.360469 4 C s
103 -3.206784 4 C py 189 -3.095104 7 C px
14 -2.881888 1 O s 133 -2.843582 5 C pz
188 2.837548 7 C s 219 -2.818120 8 C py
Vector 59 Occ=0.000000D+00 E= 1.979643D-01
MO Center= 1.6D-01, 5.7D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.029538 8 C px 220 -0.918624 8 C pz
102 -0.715195 4 C px 104 0.649188 4 C pz
191 -0.529068 7 C pz 189 0.516969 7 C px
131 -0.451859 5 C px 276 -0.427743 10 N px
278 0.388991 10 N pz 44 0.380158 2 N px
Vector 60 Occ=0.000000D+00 E= 2.006132D-01
MO Center= 1.5D-01, 8.1D-01, 7.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.501700 5 C s 159 -9.064744 6 C s
101 8.238180 4 C s 275 6.395794 10 N s
190 -5.733271 7 C py 162 5.672978 6 C pz
160 5.313825 6 C px 188 -5.154850 7 C s
103 4.976686 4 C py 133 4.515342 5 C pz
Vector 61 Occ=0.000000D+00 E= 2.013758D-01
MO Center= 2.3D-01, 7.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.985079 9 C px 249 -0.944684 9 C pz
160 -0.470224 6 C px 162 0.464529 6 C pz
189 -0.464073 7 C px 191 0.462405 7 C pz
104 0.345705 4 C pz 102 -0.338349 4 C px
218 0.211684 8 C px 220 -0.190887 8 C pz
Vector 62 Occ=0.000000D+00 E= 2.049259D-01
MO Center= -8.9D-02, 1.1D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.237338 2 N s 130 -11.254751 5 C s
159 10.549977 6 C s 101 -8.421063 4 C s
188 7.725405 7 C s 162 -6.341592 6 C pz
131 -6.169860 5 C px 133 -6.142087 5 C pz
160 -5.820418 6 C px 103 -5.542852 4 C py
Vector 63 Occ=0.000000D+00 E= 2.125639D-01
MO Center= -2.5D-01, -8.4D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.785685 2 N s 104 6.176677 4 C pz
275 -6.193323 10 N s 159 5.997204 6 C s
102 5.386516 4 C px 220 5.245468 8 C pz
218 4.714761 8 C px 103 -4.677573 4 C py
133 -4.387253 5 C pz 249 -4.312364 9 C pz
Vector 64 Occ=0.000000D+00 E= 2.229102D-01
MO Center= -9.9D-01, -1.0D+00, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.477475 9 C py 401 7.369070 16 H s
275 -5.631483 10 N s 219 -5.094780 8 C py
43 -3.457873 2 N s 14 3.313116 1 O s
130 -3.093012 5 C s 246 -2.935101 9 C s
247 2.686308 9 C px 220 2.473095 8 C pz
Vector 65 Occ=0.000000D+00 E= 2.331476D-01
MO Center= -3.3D-01, 1.8D+00, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.336795 6 C s 133 -12.125337 5 C pz
131 -11.163591 5 C px 188 10.836548 7 C s
130 -10.781514 5 C s 101 -9.959018 4 C s
190 8.189432 7 C py 391 -8.110514 15 H s
162 -6.844455 6 C pz 160 -6.304321 6 C px
Vector 66 Occ=0.000000D+00 E= 2.414295D-01
MO Center= 5.8D-02, 8.1D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.441721 4 C px 218 -2.438476 8 C px
189 2.418397 7 C px 104 -2.296108 4 C pz
191 -2.281002 7 C pz 220 2.290281 8 C pz
131 -1.788951 5 C px 133 1.696555 5 C pz
44 -0.574463 2 N px 46 0.539513 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.422310D-01
MO Center= 3.4D-01, 8.4D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.991855 10 N s 391 7.448079 15 H s
132 -7.293123 5 C py 133 6.428188 5 C pz
248 -5.939600 9 C py 219 5.769695 8 C py
131 5.392008 5 C px 159 -5.139366 6 C s
103 4.936179 4 C py 304 -4.756395 11 O s
Vector 68 Occ=0.000000D+00 E= 2.472997D-01
MO Center= 1.5D-01, 6.7D-01, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.771151 9 C px 249 -2.622624 9 C pz
218 -2.294172 8 C px 220 2.110142 8 C pz
102 -1.919517 4 C px 104 1.822083 4 C pz
160 1.240892 6 C px 162 -1.082368 6 C pz
276 0.386786 10 N px 243 -0.336430 9 C px
Vector 69 Occ=0.000000D+00 E= 2.497400D-01
MO Center= 2.9D-01, 4.6D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.041152 10 N s 159 -10.200855 6 C s
130 8.814624 5 C s 101 6.514861 4 C s
219 6.252795 8 C py 132 5.260750 5 C py
304 -4.820567 11 O s 220 -4.717867 8 C pz
188 -4.486165 7 C s 162 4.352920 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.550314D-01
MO Center= 6.3D-01, -4.7D-01, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.314005 11 O s 343 -6.733251 13 O s
276 -5.092735 10 N px 278 -5.104395 10 N pz
401 -4.567878 16 H s 72 -3.450079 3 O s
188 3.439181 7 C s 277 -3.393784 10 N py
162 -2.863512 6 C pz 132 -2.692830 5 C py
Vector 71 Occ=0.000000D+00 E= 2.628098D-01
MO Center= 2.4D-01, 9.8D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.727763 10 N s 43 10.091085 2 N s
219 9.069998 8 C py 130 -8.560421 5 C s
188 6.512339 7 C s 101 -6.182035 4 C s
161 6.119995 6 C py 133 -6.072640 5 C pz
131 -5.925365 5 C px 14 -5.672047 1 O s
Vector 72 Occ=0.000000D+00 E= 2.648497D-01
MO Center= 4.2D-01, 1.0D+00, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.972082 8 C px 189 -5.618402 7 C px
220 -5.561604 8 C pz 102 5.449300 4 C px
104 -5.354114 4 C pz 191 5.363558 7 C pz
247 -4.992014 9 C px 249 4.776154 9 C pz
131 -4.692984 5 C px 160 4.620997 6 C px
Vector 73 Occ=0.000000D+00 E= 2.668226D-01
MO Center= 5.6D-02, 1.7D-01, 4.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.783522 2 N s 104 7.775900 4 C pz
102 7.473678 4 C px 72 -6.184246 3 O s
275 6.112040 10 N s 248 -5.281537 9 C py
401 -4.298008 16 H s 101 -3.855261 4 C s
131 -3.381251 5 C px 191 -3.331569 7 C pz
Vector 74 Occ=0.000000D+00 E= 2.787237D-01
MO Center= -1.4D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.169294 4 C px 218 2.138209 8 C px
104 -1.727834 4 C pz 220 -1.728280 8 C pz
247 -1.507521 9 C px 249 1.188315 9 C pz
44 -1.035414 2 N px 276 -1.035029 10 N px
131 -1.019832 5 C px 46 0.925214 2 N pz
Vector 75 Occ=0.000000D+00 E= 2.801319D-01
MO Center= 7.9D-02, -2.4D-01, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.314051 8 C pz 249 -7.952219 9 C pz
218 7.568301 8 C px 247 -7.340206 9 C px
304 6.962941 11 O s 104 6.157229 4 C pz
275 -6.096869 10 N s 276 -5.665979 10 N px
278 -5.667598 10 N pz 159 5.451704 6 C s
Vector 76 Occ=0.000000D+00 E= 2.835400D-01
MO Center= -2.4D-01, 4.5D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.220191 5 C s 103 12.504284 4 C py
45 -10.009391 2 N py 14 8.910535 1 O s
275 -8.861092 10 N s 101 8.082437 4 C s
188 -8.062572 7 C s 248 -7.972791 9 C py
159 -7.559947 6 C s 43 -7.483415 2 N s
Vector 77 Occ=0.000000D+00 E= 2.906875D-01
MO Center= 1.2D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.417728 2 N s 133 -7.313733 5 C pz
131 -7.081814 5 C px 104 6.842368 4 C pz
102 6.331888 4 C px 72 -6.262372 3 O s
101 -5.921195 4 C s 159 5.497203 6 C s
130 -5.321250 5 C s 45 -4.499394 2 N py
Vector 78 Occ=0.000000D+00 E= 2.991171D-01
MO Center= -6.0D-01, 3.8D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.016515 11 O s 343 -5.644917 13 O s
276 -4.901901 10 N px 278 -4.916328 10 N pz
277 -3.130114 10 N py 190 -3.110043 7 C py
14 3.045207 1 O s 219 3.017710 8 C py
189 -2.930820 7 C px 130 -2.903697 5 C s
Vector 79 Occ=0.000000D+00 E= 3.076537D-01
MO Center= 2.7D-01, 2.5D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.756213 6 C s 130 -21.651489 5 C s
101 -17.232527 4 C s 43 16.860585 2 N s
188 16.571567 7 C s 275 -15.288083 10 N s
162 -15.066115 6 C pz 131 -14.602106 5 C px
133 -14.479630 5 C pz 160 -13.649371 6 C px
Vector 80 Occ=0.000000D+00 E= 3.097484D-01
MO Center= 1.4D-01, 1.1D+00, 4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.626073 5 C px 162 2.411492 6 C pz
102 -1.870685 4 C px 160 -1.851199 6 C px
133 -1.816653 5 C pz 247 1.721284 9 C px
249 -1.698125 9 C pz 104 1.473799 4 C pz
218 -1.439658 8 C px 191 -1.299820 7 C pz
Vector 81 Occ=0.000000D+00 E= 3.174745D-01
MO Center= 7.7D-01, -3.3D-01, 8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.661482 10 N s 130 -14.355309 5 C s
219 12.172214 8 C py 162 -10.666073 6 C pz
188 10.102112 7 C s 160 -9.309810 6 C px
101 -9.068244 4 C s 304 -8.540144 11 O s
161 8.194966 6 C py 132 -7.308864 5 C py
Vector 82 Occ=0.000000D+00 E= 3.212532D-01
MO Center= -3.8D-01, 1.1D+00, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.052260 6 C s 130 -26.520687 5 C s
188 25.648396 7 C s 101 -20.074110 4 C s
133 -17.358973 5 C pz 131 -17.230415 5 C px
162 -16.509774 6 C pz 43 -15.031539 2 N s
160 -14.835062 6 C px 190 13.529238 7 C py
Vector 83 Occ=0.000000D+00 E= 3.270033D-01
MO Center= -3.1D-02, -3.4D-01, -3.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.901021 11 O px 189 -0.859195 7 C px
307 -0.852655 11 O pz 102 0.832805 4 C px
191 0.823705 7 C pz 104 -0.720510 4 C pz
15 -0.656331 1 O px 17 0.611242 1 O pz
160 0.530164 6 C px 344 -0.460246 13 O px
Vector 84 Occ=0.000000D+00 E= 3.379497D-01
MO Center= -3.8D-01, -8.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.599117 4 C px 104 -3.404190 4 C pz
218 -3.393003 8 C px 220 3.193899 8 C pz
189 1.785195 7 C px 191 -1.708077 7 C pz
133 1.672142 5 C pz 131 -1.512578 5 C px
44 -1.356031 2 N px 46 1.243422 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.402144D-01
MO Center= -2.8D-01, 1.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.238959 5 C s 43 -13.111581 2 N s
101 12.689385 4 C s 159 -12.570351 6 C s
190 -10.771432 7 C py 188 -9.774556 7 C s
162 9.506126 6 C pz 160 8.766755 6 C px
131 6.761424 5 C px 133 6.751454 5 C pz
Vector 86 Occ=0.000000D+00 E= 3.448760D-01
MO Center= 1.4D-01, 7.2D-01, 9.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.986398 5 C s 159 -45.378067 6 C s
188 -39.855153 7 C s 101 35.579981 4 C s
162 30.814952 6 C pz 131 30.577365 5 C px
133 30.197959 5 C pz 160 27.276201 6 C px
132 24.560950 5 C py 161 -19.447123 6 C py
Vector 87 Occ=0.000000D+00 E= 3.583756D-01
MO Center= 7.7D-01, -2.8D-01, 8.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.217293 5 C s 159 -14.175798 6 C s
188 -13.097586 7 C s 101 12.496423 4 C s
162 10.665960 6 C pz 133 9.741302 5 C pz
131 9.588405 5 C px 160 9.619910 6 C px
190 -9.608161 7 C py 275 -7.755336 10 N s
Vector 88 Occ=0.000000D+00 E= 3.709810D-01
MO Center= -5.0D-01, -3.6D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.831926 7 C px 191 -2.473226 7 C pz
160 -2.017922 6 C px 162 1.981853 6 C pz
247 -1.429444 9 C px 131 1.328762 5 C px
220 1.257685 8 C pz 73 1.079808 3 O px
133 -1.070034 5 C pz 75 -1.051691 3 O pz
Vector 89 Occ=0.000000D+00 E= 3.719466D-01
MO Center= -8.3D-02, -4.1D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.271639 5 C s 249 -7.012625 9 C pz
247 -6.522596 9 C px 43 -6.094592 2 N s
101 5.249696 4 C s 304 4.962263 11 O s
401 -4.891426 16 H s 278 -4.336815 10 N pz
276 -4.193547 10 N px 190 -3.616463 7 C py
Vector 90 Occ=0.000000D+00 E= 3.772145D-01
MO Center= 8.8D-02, -2.5D-02, 9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.899874 6 C pz 160 7.145801 6 C px
130 7.107257 5 C s 304 6.197200 11 O s
189 -5.785587 7 C px 191 -5.718222 7 C pz
343 -5.655052 13 O s 132 5.607739 5 C py
159 -5.453617 6 C s 277 -5.405879 10 N py
Vector 91 Occ=0.000000D+00 E= 3.809704D-01
MO Center= -3.6D-01, 3.8D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.184119 5 C s 159 -24.650126 6 C s
101 21.111446 4 C s 188 -18.474393 7 C s
131 16.661996 5 C px 133 16.253107 5 C pz
132 15.575443 5 C py 162 15.208554 6 C pz
160 13.444170 6 C px 190 -12.519384 7 C py
Vector 92 Occ=0.000000D+00 E= 3.888692D-01
MO Center= -6.8D-01, 1.6D-02, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.268587 9 C py 130 -5.949905 5 C s
401 5.772804 16 H s 247 4.913712 9 C px
249 4.423632 9 C pz 190 4.201128 7 C py
219 -4.058086 8 C py 400 4.066743 16 H s
155 -3.706390 6 C s 391 3.662694 15 H s
Vector 93 Occ=0.000000D+00 E= 3.933316D-01
MO Center= 8.9D-01, -1.3D-01, 9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.404036 6 C s 130 20.853605 5 C s
101 16.905682 4 C s 188 -16.321540 7 C s
133 15.456706 5 C pz 131 15.109064 5 C px
162 11.996735 6 C pz 190 -11.884693 7 C py
160 10.733999 6 C px 103 8.665877 4 C py
Vector 94 Occ=0.000000D+00 E= 3.962704D-01
MO Center= 4.4D-01, -1.5D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.598632 10 N px 278 -2.544457 10 N pz
44 1.871486 2 N px 46 -1.767971 2 N pz
305 -1.527065 11 O px 307 1.433272 11 O pz
15 -1.243079 1 O px 17 1.165948 1 O pz
344 -0.976819 13 O px 189 -0.940197 7 C px
Vector 95 Occ=0.000000D+00 E= 4.015585D-01
MO Center= 9.4D-02, 6.5D-01, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.993001 6 C s 130 13.532050 5 C s
133 12.501006 5 C pz 101 11.802636 4 C s
131 11.759904 5 C px 190 -10.459022 7 C py
188 -9.902196 7 C s 162 8.092649 6 C pz
160 7.343529 6 C px 249 -7.163482 9 C pz
Vector 96 Occ=0.000000D+00 E= 4.073502D-01
MO Center= 1.1D-02, -9.7D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.879687 8 C px 220 -6.454223 8 C pz
276 -5.317337 10 N px 278 4.989802 10 N pz
189 -3.634515 7 C px 191 3.433523 7 C pz
44 3.389210 2 N px 46 -3.161776 2 N pz
102 -2.373057 4 C px 104 2.194688 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.082187D-01
MO Center= -2.0D-01, 6.3D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.348933 5 C s 159 -22.054472 6 C s
188 -17.979145 7 C s 103 16.899740 4 C py
133 16.373627 5 C pz 101 15.907188 4 C s
131 15.311856 5 C px 45 -12.008806 2 N py
162 10.809067 6 C pz 190 -10.184446 7 C py
Vector 98 Occ=0.000000D+00 E= 4.219037D-01
MO Center= 2.8D-01, 4.7D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.697942 5 C s 277 -6.957335 10 N py
343 -6.704625 13 O s 159 -6.433322 6 C s
219 6.128668 8 C py 190 -6.049711 7 C py
45 -5.217411 2 N py 103 5.076490 4 C py
162 4.908183 6 C pz 275 4.876740 10 N s
Vector 99 Occ=0.000000D+00 E= 4.306713D-01
MO Center= 4.6D-02, 3.0D-01, 2.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.017822 4 C px 104 -5.583528 4 C pz
189 -5.187637 7 C px 218 5.049485 8 C px
191 4.869548 7 C pz 220 -4.606218 8 C pz
44 -4.403951 2 N px 247 -4.319537 9 C px
46 4.160755 2 N pz 249 4.007564 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.317585D-01
MO Center= 5.2D-01, -1.1D+00, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.995373 5 C s 159 -12.133814 6 C s
101 9.891140 4 C s 190 -8.448305 7 C py
188 -7.981071 7 C s 131 7.545650 5 C px
133 7.435263 5 C pz 162 7.121020 6 C pz
132 6.950453 5 C py 160 6.461294 6 C px
Vector 101 Occ=0.000000D+00 E= 4.403534D-01
MO Center= -1.9D-01, -3.3D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.743975 6 C s 103 -12.561125 4 C py
248 11.453285 9 C py 133 -11.348792 5 C pz
130 -11.092137 5 C s 131 -10.533179 5 C px
188 10.440045 7 C s 220 9.910091 8 C pz
101 -9.222744 4 C s 218 8.769394 8 C px
Vector 102 Occ=0.000000D+00 E= 4.480000D-01
MO Center= -1.9D-02, 6.4D-02, -2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.162444 5 C s 159 -20.024209 6 C s
190 -16.615686 7 C py 101 15.699269 4 C s
131 14.218959 5 C px 133 14.198153 5 C pz
162 14.122161 6 C pz 188 -14.157242 7 C s
160 12.734626 6 C px 103 11.181510 4 C py
Vector 103 Occ=0.000000D+00 E= 4.572852D-01
MO Center= 4.1D-01, -1.5D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.886645 6 C s 130 -23.885477 5 C s
101 -19.952974 4 C s 188 19.904751 7 C s
132 -18.334614 5 C py 162 -17.052083 6 C pz
131 -15.884847 5 C px 133 -15.171518 5 C pz
160 -15.137488 6 C px 161 10.279166 6 C py
Vector 104 Occ=0.000000D+00 E= 4.616301D-01
MO Center= 5.9D-01, 1.0D+00, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 6.514192 7 C py 45 6.119909 2 N py
103 -5.528553 4 C py 372 -5.502910 14 O s
159 4.832885 6 C s 130 -4.454090 5 C s
132 4.362717 5 C py 14 -3.996523 1 O s
43 3.898254 2 N s 161 -3.877023 6 C py
Vector 105 Occ=0.000000D+00 E= 4.659261D-01
MO Center= -1.7D-01, -9.8D-01, -8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.220087 10 N s 219 7.557946 8 C py
304 -7.202275 11 O s 277 -6.839648 10 N py
159 -6.320634 6 C s 213 5.570057 8 C s
343 -5.562990 13 O s 14 5.324365 1 O s
104 -5.347905 4 C pz 103 5.282950 4 C py
Vector 106 Occ=0.000000D+00 E= 4.778389D-01
MO Center= -8.8D-01, 5.6D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.449966 6 C s 130 35.189327 5 C s
188 -29.710598 7 C s 133 27.440467 5 C pz
101 26.982312 4 C s 131 26.936503 5 C px
162 19.910287 6 C pz 160 17.710601 6 C px
190 -16.774705 7 C py 103 15.762722 4 C py
Vector 107 Occ=0.000000D+00 E= 4.973887D-01
MO Center= -5.4D-01, 2.1D-02, -5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.642564 2 N s 72 -8.213001 3 O s
159 -7.096310 6 C s 220 -7.048221 8 C pz
218 -6.160305 8 C px 249 6.063254 9 C pz
191 5.790217 7 C pz 278 5.581593 10 N pz
189 5.232807 7 C px 247 5.238583 9 C px
Vector 108 Occ=0.000000D+00 E= 5.043856D-01
MO Center= -1.3D-01, 1.8D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.309237 2 N s 104 10.403143 4 C pz
219 -9.831224 8 C py 14 -9.341366 1 O s
102 9.375472 4 C px 248 8.320661 9 C py
46 -7.267258 2 N pz 44 -6.495443 2 N px
72 -6.365521 3 O s 249 -6.086181 9 C pz
Vector 109 Occ=0.000000D+00 E= 5.071001D-01
MO Center= -8.7D-02, -4.6D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.377600 5 C s 188 -23.098482 7 C s
159 -22.802003 6 C s 133 20.381851 5 C pz
101 19.821271 4 C s 131 19.697529 5 C px
162 15.050460 6 C pz 160 13.282400 6 C px
190 -10.983611 7 C py 161 -9.797490 6 C py
Vector 110 Occ=0.000000D+00 E= 5.116610D-01
MO Center= 8.7D-01, 2.7D-01, 9.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.021292 10 N s 219 10.502682 8 C py
248 -7.247597 9 C py 372 -6.478731 14 O s
43 -5.985850 2 N s 72 5.459845 3 O s
220 -4.838571 8 C pz 304 -4.261623 11 O s
133 4.136983 5 C pz 191 3.989749 7 C pz
Vector 111 Occ=0.000000D+00 E= 5.267159D-01
MO Center= -3.5D-01, 1.9D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.328907 6 C s 275 -16.807648 10 N s
130 -14.543291 5 C s 101 -12.079460 4 C s
43 11.843688 2 N s 188 11.636566 7 C s
133 -10.000547 5 C pz 343 10.018251 13 O s
131 -9.727295 5 C px 249 6.742325 9 C pz
Vector 112 Occ=0.000000D+00 E= 5.350581D-01
MO Center= 1.1D-01, -7.6D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.977008 10 N s 343 -11.124410 13 O s
43 -10.819849 2 N s 372 -10.089977 14 O s
219 9.068302 8 C py 304 -8.492802 11 O s
104 -7.931659 4 C pz 102 -7.103852 4 C px
322 7.089469 12 H s 242 6.401992 9 C s
Vector 113 Occ=0.000000D+00 E= 5.554081D-01
MO Center= 5.8D-01, 3.8D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.453813 6 C s 275 -16.458643 10 N s
130 -14.913468 5 C s 101 -10.894619 4 C s
188 10.602538 7 C s 184 10.057370 7 C s
131 -9.741239 5 C px 103 -9.639145 4 C py
133 -9.638280 5 C pz 162 -8.873604 6 C pz
Vector 114 Occ=0.000000D+00 E= 5.669413D-01
MO Center= -2.6D-01, 6.0D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.385707 2 N s 275 -11.406677 10 N s
188 -9.285366 7 C s 242 8.510232 9 C s
126 -7.650842 5 C s 72 -7.209173 3 O s
130 7.223265 5 C s 343 6.854181 13 O s
104 6.199594 4 C pz 102 6.101706 4 C px
Vector 115 Occ=0.000000D+00 E= 5.832208D-01
MO Center= -4.4D-01, 4.5D-02, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.413935 2 N s 275 21.394171 10 N s
130 -18.361216 5 C s 14 -17.497928 1 O s
101 -11.256726 4 C s 304 -11.176201 11 O s
188 10.496803 7 C s 159 9.656608 6 C s
190 9.577972 7 C py 242 -9.593224 9 C s
Vector 116 Occ=0.000000D+00 E= 5.878384D-01
MO Center= -2.8D-01, 3.1D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.616203 3 O s 14 -8.213549 1 O s
45 7.997386 2 N py 155 5.675519 6 C s
130 -5.014811 5 C s 343 4.793370 13 O s
159 4.737530 6 C s 43 -4.439012 2 N s
188 3.919575 7 C s 103 -3.325219 4 C py
Vector 117 Occ=0.000000D+00 E= 5.980084D-01
MO Center= -6.9D-01, 2.8D-01, -7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.157551 3 O s 159 -17.058226 6 C s
45 16.089713 2 N py 188 -14.924171 7 C s
43 -14.558748 2 N s 133 13.660062 5 C pz
131 13.530364 5 C px 101 12.666559 4 C s
130 11.186522 5 C s 14 -10.309056 1 O s
Vector 118 Occ=0.000000D+00 E= 6.174918D-01
MO Center= 8.2D-01, -1.3D+00, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.703859 11 O s 343 -26.492597 13 O s
130 22.981102 5 C s 159 -22.054775 6 C s
276 -19.023180 10 N px 278 -19.067425 10 N pz
101 18.906784 4 C s 162 18.025269 6 C pz
190 -17.303096 7 C py 131 16.196228 5 C px
Vector 119 Occ=0.000000D+00 E= 6.257093D-01
MO Center= 1.8D-01, 4.5D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.746808 4 C px 104 -1.651583 4 C pz
218 1.492132 8 C px 220 -1.425801 8 C pz
249 1.267297 9 C pz 247 -1.214074 9 C px
131 -0.973956 5 C px 44 -0.741676 2 N px
46 0.700210 2 N pz 133 0.689746 5 C pz
Vector 120 Occ=0.000000D+00 E= 6.361550D-01
MO Center= -3.4D-01, -6.0D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.322764 9 C px 102 2.187217 4 C px
249 2.036358 9 C pz 104 -1.944614 4 C pz
218 1.889159 8 C px 220 -1.673852 8 C pz
276 -1.194932 10 N px 44 -1.160615 2 N px
131 -1.135399 5 C px 133 1.115009 5 C pz
Vector 121 Occ=0.000000D+00 E= 6.390164D-01
MO Center= -6.3D-01, 8.7D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.715091 1 O s 45 -20.328146 2 N py
72 -15.243611 3 O s 304 -12.871830 11 O s
275 12.564458 10 N s 43 -10.667897 2 N s
249 10.137429 9 C pz 132 -9.142091 5 C py
104 -9.093380 4 C pz 219 8.968581 8 C py
Vector 122 Occ=0.000000D+00 E= 6.602732D-01
MO Center= -4.1D-01, -4.1D-04, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.207130 2 N s 97 -10.759065 4 C s
130 -10.756154 5 C s 159 9.901908 6 C s
45 -9.361144 2 N py 101 -9.066434 4 C s
132 -8.588786 5 C py 72 -8.509712 3 O s
188 7.847604 7 C s 275 -7.856263 10 N s
Vector 123 Occ=0.000000D+00 E= 6.616799D-01
MO Center= -2.5D-01, 1.4D+00, -4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.016222 2 N s 155 9.665493 6 C s
104 8.377018 4 C pz 102 7.770458 4 C px
126 -6.825570 5 C s 97 -5.903421 4 C s
249 -5.348218 9 C pz 275 4.955540 10 N s
247 -4.795342 9 C px 72 -4.139940 3 O s
Vector 124 Occ=0.000000D+00 E= 6.647626D-01
MO Center= -2.5D-01, 1.6D+00, -4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.978039 5 C px 133 -0.901080 5 C pz
127 -0.815248 5 C px 44 0.754977 2 N px
129 0.739761 5 C pz 46 -0.707697 2 N pz
104 0.663509 4 C pz 102 -0.626298 4 C px
100 0.478436 4 C pz 98 -0.471169 4 C px
Vector 125 Occ=0.000000D+00 E= 6.735489D-01
MO Center= 7.4D-01, -6.2D-02, 9.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.639201 10 N s 155 9.806772 6 C s
184 -9.025847 7 C s 213 -8.440662 8 C s
304 -7.452130 11 O s 219 6.624952 8 C py
220 -4.882120 8 C pz 218 -4.507199 8 C px
277 3.990762 10 N py 322 3.904266 12 H s
Vector 126 Occ=0.000000D+00 E= 6.739149D-01
MO Center= 6.7D-01, 3.1D-01, 4.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.703245 6 C s 130 -4.083476 5 C s
304 -3.943098 11 O s 275 3.410574 10 N s
184 -3.296562 7 C s 276 2.894192 10 N px
101 -2.593427 4 C s 343 2.453988 13 O s
213 -2.388000 8 C s 278 2.341646 10 N pz
Vector 127 Occ=0.000000D+00 E= 6.740607D-01
MO Center= 5.4D-01, 7.2D-01, 5.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.813125 5 C s 159 -5.979872 6 C s
322 5.568797 12 H s 343 -5.553575 13 O s
45 -5.292428 2 N py 101 4.300210 4 C s
103 4.253090 4 C py 14 4.010989 1 O s
275 3.687694 10 N s 72 -3.537817 3 O s
Vector 128 Occ=0.000000D+00 E= 7.128499D-01
MO Center= 7.5D-01, 5.8D-01, 7.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.233468 7 C s 213 -11.644955 8 C s
159 -9.260459 6 C s 188 -8.363263 7 C s
130 7.882707 5 C s 133 7.893822 5 C pz
131 7.472308 5 C px 101 7.308344 4 C s
43 -5.711937 2 N s 126 -5.593493 5 C s
Vector 129 Occ=0.000000D+00 E= 7.215189D-01
MO Center= 4.9D-01, 6.0D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.773723 2 N px 46 -0.746393 2 N pz
131 0.734934 5 C px 98 -0.702565 4 C px
100 0.640994 4 C pz 162 0.601045 6 C pz
218 0.598749 8 C px 156 0.589660 6 C px
133 -0.573087 5 C pz 158 -0.564455 6 C pz
Vector 130 Occ=0.000000D+00 E= 7.292104D-01
MO Center= 6.4D-01, 1.0D+00, 5.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.212334 5 C s 159 -23.320554 6 C s
101 17.535226 4 C s 188 -17.423976 7 C s
162 15.498397 6 C pz 160 13.914114 6 C px
131 12.992448 5 C px 133 12.673447 5 C pz
190 -12.298919 7 C py 132 12.077910 5 C py
Vector 131 Occ=0.000000D+00 E= 7.345783D-01
MO Center= 3.0D-01, 3.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.275941 8 C px 216 -1.147275 8 C pz
276 -0.867958 10 N px 185 -0.838908 7 C px
278 0.771502 10 N pz 187 0.759327 7 C pz
127 0.734059 5 C px 129 -0.720956 5 C pz
133 0.700972 5 C pz 131 -0.611782 5 C px
Vector 132 Occ=0.000000D+00 E= 7.486567D-01
MO Center= -2.1D-01, 3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.429903 4 C s 43 14.164247 2 N s
155 -11.926327 6 C s 242 10.915316 9 C s
126 10.683495 5 C s 213 -9.617617 8 C s
184 8.166076 7 C s 275 7.828303 10 N s
14 -5.596968 1 O s 130 -5.130558 5 C s
Vector 133 Occ=0.000000D+00 E= 7.564399D-01
MO Center= -1.3D-01, 1.1D+00, -2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.210674 4 C px 100 -1.155472 4 C pz
243 -0.843683 9 C px 245 0.797039 9 C pz
185 0.717728 7 C px 44 -0.690419 2 N px
187 -0.687249 7 C pz 46 0.673233 2 N pz
156 -0.631617 6 C px 189 -0.625018 7 C px
Vector 134 Occ=0.000000D+00 E= 7.734335D-01
MO Center= 2.6D-01, 3.4D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.062796 6 C s 130 17.185963 5 C s
101 13.609225 4 C s 133 13.538861 5 C pz
131 12.794778 5 C px 188 -12.557385 7 C s
103 11.034240 4 C py 190 -10.941617 7 C py
248 -9.865492 9 C py 162 9.208963 6 C pz
Vector 135 Occ=0.000000D+00 E= 7.887479D-01
MO Center= 3.0D-01, -2.5D-02, 3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.816441 7 C s 372 -10.354193 14 O s
322 9.875656 12 H s 43 6.196343 2 N s
97 -5.172349 4 C s 104 5.088586 4 C pz
14 -4.820796 1 O s 102 4.420306 4 C px
126 4.178741 5 C s 213 4.010542 8 C s
Vector 136 Occ=0.000000D+00 E= 7.912041D-01
MO Center= -2.6D-01, 1.3D+00, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.036834 5 C s 132 11.989675 5 C py
97 -10.686472 4 C s 322 -8.567624 12 H s
130 6.911961 5 C s 162 6.434408 6 C pz
390 -6.054144 15 H s 159 -6.008707 6 C s
43 5.945422 2 N s 160 5.742678 6 C px
Vector 137 Occ=0.000000D+00 E= 7.990892D-01
MO Center= 1.9D-01, 8.3D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.552108 6 C pz 131 1.505006 5 C px
160 -1.430753 6 C px 156 1.364371 6 C px
185 -1.345146 7 C px 133 -1.266076 5 C pz
187 1.272310 7 C pz 158 -1.248126 6 C pz
189 1.218937 7 C px 127 -1.172809 5 C px
Vector 138 Occ=0.000000D+00 E= 8.056196D-01
MO Center= 1.1D-01, 7.5D-01, 3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.744237 10 N px 156 0.567032 6 C px
97 -0.554126 4 C s 184 -0.551947 7 C s
247 0.519356 9 C px 189 0.499883 7 C px
162 0.496447 6 C pz 158 -0.492702 6 C pz
218 -0.471512 8 C px 102 -0.438966 4 C px
Vector 139 Occ=0.000000D+00 E= 8.073155D-01
MO Center= -1.7D-02, 4.9D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.559048 7 C s 97 12.875494 4 C s
213 -12.088561 8 C s 155 -9.782421 6 C s
43 -8.643543 2 N s 275 8.374965 10 N s
343 -6.237751 13 O s 249 -6.174035 9 C pz
247 -5.464940 9 C px 271 -4.776297 10 N s
Vector 140 Occ=0.000000D+00 E= 8.488402D-01
MO Center= 6.7D-02, -4.4D-02, 7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.977898 7 C s 126 -6.972232 5 C s
155 -6.553818 6 C s 39 -6.217078 2 N s
275 -6.177396 10 N s 271 6.095209 10 N s
130 5.663901 5 C s 97 4.649700 4 C s
188 -4.368546 7 C s 248 -3.769870 9 C py
Vector 141 Occ=0.000000D+00 E= 8.552671D-01
MO Center= -5.6D-01, 9.9D-02, -6.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.262688 8 C s 39 8.763989 2 N s
130 8.062185 5 C s 275 -7.370231 10 N s
372 6.388973 14 O s 322 -6.220155 12 H s
101 5.733781 4 C s 242 -4.917876 9 C s
184 -4.819501 7 C s 162 4.681751 6 C pz
Vector 142 Occ=0.000000D+00 E= 8.608687D-01
MO Center= 2.9D-01, -5.5D-01, 3.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.638706 4 C s 271 9.275840 10 N s
43 -6.576736 2 N s 155 5.793799 6 C s
130 4.829344 5 C s 242 -4.747120 9 C s
244 -4.662129 9 C py 343 -4.047200 13 O s
39 3.838189 2 N s 101 3.654794 4 C s
Vector 143 Occ=0.000000D+00 E= 8.853708D-01
MO Center= 1.6D-01, 1.6D+00, 3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.724684 5 C s 155 -10.629067 6 C s
97 7.977164 4 C s 213 7.378002 8 C s
322 -6.604643 12 H s 242 -5.113393 9 C s
158 4.663990 6 C pz 43 -4.473254 2 N s
156 4.357266 6 C px 127 3.955848 5 C px
Vector 144 Occ=0.000000D+00 E= 8.895414D-01
MO Center= 7.3D-01, 2.7D-01, 7.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.778124 8 C px 220 -1.711113 8 C pz
189 -1.598872 7 C px 191 1.499052 7 C pz
276 -1.465651 10 N px 278 1.416702 10 N pz
160 0.931412 6 C px 162 -0.792927 6 C pz
127 0.719527 5 C px 131 -0.639314 5 C px
Vector 145 Occ=0.000000D+00 E= 8.931973D-01
MO Center= 1.2D-01, 3.4D-01, 8.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.169331 6 C s 126 -14.605991 5 C s
184 -13.846325 7 C s 242 9.707724 9 C s
213 5.918221 8 C s 215 4.919809 8 C py
185 4.283060 7 C px 187 4.158085 7 C pz
128 3.993979 5 C py 186 3.996201 7 C py
Vector 146 Occ=0.000000D+00 E= 8.987389D-01
MO Center= -1.7D-01, 4.8D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.042004 4 C px 104 -1.011031 4 C pz
44 -0.888335 2 N px 46 0.860191 2 N pz
40 0.655710 2 N px 42 -0.634526 2 N pz
214 0.513881 8 C px 158 -0.510739 6 C pz
127 -0.503052 5 C px 156 0.502354 6 C px
Vector 147 Occ=0.000000D+00 E= 9.187519D-01
MO Center= 6.3D-01, 2.2D-02, 6.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.864830 8 C pz 214 0.809328 8 C px
272 -0.582394 10 N px 187 0.575629 7 C pz
185 -0.571051 7 C px 274 0.564941 10 N pz
112 0.493740 4 C dxy 115 -0.447610 4 C dyz
327 -0.447683 12 H px 329 0.422958 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.239609D-01
MO Center= -2.1D-02, 2.2D-01, -3.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.419758 9 C s 97 -18.858443 4 C s
213 -18.259636 8 C s 155 -17.880269 6 C s
126 15.119472 5 C s 184 13.089553 7 C s
271 6.643056 10 N s 244 4.973423 9 C py
304 -4.833354 11 O s 39 4.296609 2 N s
Vector 149 Occ=0.000000D+00 E= 9.446468D-01
MO Center= 3.0D-01, -6.2D-01, 3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.030423 8 C px 220 -1.888053 8 C pz
276 -1.596459 10 N px 278 1.578769 10 N pz
272 1.126255 10 N px 274 -1.115306 10 N pz
189 -0.891456 7 C px 249 0.877859 9 C pz
191 0.852612 7 C pz 247 -0.757590 9 C px
Vector 150 Occ=0.000000D+00 E= 9.472748D-01
MO Center= -5.3D-02, 7.2D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.486133 5 C s 97 -10.853542 4 C s
99 -10.265513 4 C py 130 8.650586 5 C s
159 -7.718992 6 C s 184 7.338089 7 C s
128 -6.778923 5 C py 101 6.548862 4 C s
188 -6.527693 7 C s 131 5.975608 5 C px
Vector 151 Occ=0.000000D+00 E= 9.673932D-01
MO Center= -6.6D-01, 6.5D-01, -7.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.737087 4 C px 44 1.652779 2 N px
104 1.586095 4 C pz 46 -1.523681 2 N pz
40 -1.208247 2 N px 42 1.123571 2 N pz
218 0.974885 8 C px 276 -0.939481 10 N px
220 -0.929701 8 C pz 278 0.913356 10 N pz
Vector 152 Occ=0.000000D+00 E= 9.688653D-01
MO Center= -1.7D-01, 5.1D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.425916 9 C s 213 -13.658816 8 C s
99 11.859867 4 C py 186 -9.644247 7 C py
184 8.420273 7 C s 215 -8.175444 8 C py
97 -6.752563 4 C s 244 5.903773 9 C py
129 4.370337 5 C pz 127 4.274372 5 C px
Vector 153 Occ=0.000000D+00 E= 9.812036D-01
MO Center= 5.4D-02, -3.6D-01, 9.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.765495 8 C px 220 -1.631944 8 C pz
102 -1.460580 4 C px 276 -1.408137 10 N px
104 1.399632 4 C pz 278 1.297259 10 N pz
44 1.229038 2 N px 46 -1.181171 2 N pz
272 0.983879 10 N px 274 -0.926140 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.005781D+00
MO Center= -3.2D-01, 3.4D-01, -3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -8.967349 9 C s 213 8.864604 8 C s
43 6.874118 2 N s 372 -6.201138 14 O s
184 5.997590 7 C s 72 -5.489356 3 O s
130 4.953648 5 C s 248 -4.732991 9 C py
187 4.295777 7 C pz 185 4.228878 7 C px
Vector 155 Occ=0.000000D+00 E= 1.029231D+00
MO Center= 6.7D-01, -3.7D-01, 7.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -12.701109 7 C py 155 11.576595 6 C s
275 8.300588 10 N s 215 -7.636437 8 C py
97 7.100658 4 C s 242 -7.132375 9 C s
214 -6.579764 8 C px 216 -6.250862 8 C pz
157 -6.029302 6 C py 128 5.589186 5 C py
Vector 156 Occ=0.000000D+00 E= 1.034190D+00
MO Center= 3.8D-01, 3.9D-01, 3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.544223 4 C s 39 6.195100 2 N s
275 5.320867 10 N s 155 -4.580539 6 C s
100 3.548873 4 C pz 190 3.486792 7 C py
98 3.258232 4 C px 186 3.264386 7 C py
159 2.949558 6 C s 219 -2.883932 8 C py
Vector 157 Occ=0.000000D+00 E= 1.049663D+00
MO Center= 1.9D-01, -3.1D-01, 2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.439505 8 C s 271 -8.803232 10 N s
155 -8.584902 6 C s 186 7.282842 7 C py
130 7.053224 5 C s 372 6.752644 14 O s
39 -6.439156 2 N s 97 6.095333 4 C s
159 -5.900432 6 C s 188 -5.867303 7 C s
Vector 158 Occ=0.000000D+00 E= 1.063335D+00
MO Center= -2.0D-01, 2.2D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.863787 8 C s 97 -7.838820 4 C s
43 -5.937903 2 N s 39 5.620660 2 N s
271 -5.593367 10 N s 372 -4.378039 14 O s
186 4.117618 7 C py 128 -3.667272 5 C py
275 3.360239 10 N s 14 3.083607 1 O s
Vector 159 Occ=0.000000D+00 E= 1.109775D+00
MO Center= 1.5D-02, -3.5D-01, 4.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.489493 9 C px 98 -1.279959 4 C px
245 -1.111709 9 C pz 100 0.898103 4 C pz
129 -0.569896 5 C pz 216 0.532894 8 C pz
249 0.522534 9 C pz 405 -0.481354 16 H px
227 0.465449 8 C dxx 112 0.447541 4 C dxy
Vector 160 Occ=0.000000D+00 E= 1.112957D+00
MO Center= 2.8D-01, 3.3D-01, 2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.441673 8 C s 184 -8.724370 7 C s
155 6.833801 6 C s 187 5.300768 7 C pz
185 4.722117 7 C px 99 3.705495 4 C py
245 -3.581808 9 C pz 243 -3.343332 9 C px
215 3.294837 8 C py 126 -3.164221 5 C s
Vector 161 Occ=0.000000D+00 E= 1.134507D+00
MO Center= -4.0D-01, 6.1D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.085947 5 C px 129 -0.996594 5 C pz
214 0.715412 8 C px 216 -0.681165 8 C pz
98 -0.663570 4 C px 100 0.504042 4 C pz
115 0.499912 4 C dyz 112 -0.493073 4 C dxy
395 -0.491446 15 H px 397 0.461034 15 H pz
Vector 162 Occ=0.000000D+00 E= 1.144463D+00
MO Center= -4.7D-02, 2.2D-01, -7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.074569 5 C s 155 -13.140113 6 C s
97 -8.195359 4 C s 213 -7.849470 8 C s
100 -7.667342 4 C pz 98 -7.278533 4 C px
184 6.821255 7 C s 43 -5.636706 2 N s
242 5.431567 9 C s 39 -4.885417 2 N s
Vector 163 Occ=0.000000D+00 E= 1.158584D+00
MO Center= 2.3D-01, -3.8D-01, 2.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.903575 4 C px 243 -0.841174 9 C px
245 0.678481 9 C pz 405 0.631540 16 H px
199 0.627410 7 C dxy 202 -0.614376 7 C dyz
301 0.603764 11 O px 407 -0.597448 16 H pz
100 -0.593922 4 C pz 303 -0.562462 11 O pz
Vector 164 Occ=0.000000D+00 E= 1.165723D+00
MO Center= 8.8D-01, -8.8D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -16.671978 9 C s 155 16.364859 6 C s
184 -14.403806 7 C s 215 13.775848 8 C py
126 -10.822199 5 C s 97 10.618381 4 C s
213 8.642526 8 C s 244 -8.356397 9 C py
187 6.458447 7 C pz 372 -6.275228 14 O s
Vector 165 Occ=0.000000D+00 E= 1.173413D+00
MO Center= 3.3D-01, -6.9D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.688715 10 N s 184 16.453014 7 C s
155 -14.819934 6 C s 159 13.601707 6 C s
242 13.310002 9 C s 215 -11.926825 8 C py
275 -10.142846 10 N s 130 -10.086371 5 C s
97 -9.390605 4 C s 126 8.994285 5 C s
Vector 166 Occ=0.000000D+00 E= 1.176745D+00
MO Center= -3.9D-01, -8.1D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.761755 13 O px 342 -0.643340 13 O pz
11 0.606311 1 O px 271 -0.586977 10 N s
69 -0.567791 3 O px 13 -0.543734 1 O pz
301 -0.525948 11 O px 184 0.510314 7 C s
71 0.507516 3 O pz 54 -0.502754 2 N dxy
Vector 167 Occ=0.000000D+00 E= 1.185200D+00
MO Center= -8.2D-01, -1.9D-02, -8.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.638313 3 O px 71 0.610907 3 O pz
11 0.601382 1 O px 13 -0.554844 1 O pz
256 -0.508224 9 C dxx 261 0.509390 9 C dzz
73 0.446070 3 O px 340 -0.442969 13 O px
15 -0.440194 1 O px 199 0.425534 7 C dxy
Vector 168 Occ=0.000000D+00 E= 1.187309D+00
MO Center= 7.9D-02, 2.4D-01, 6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.099286 5 C s 39 15.351005 2 N s
155 13.152151 6 C s 242 -9.763414 9 C s
100 8.831878 4 C pz 98 8.195646 4 C px
213 7.938701 8 C s 129 -6.764029 5 C pz
127 -5.992018 5 C px 368 -4.380511 14 O s
Vector 169 Occ=0.000000D+00 E= 1.197219D+00
MO Center= -1.5D+00, 5.0D-01, -1.7D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.504678 6 C s 130 14.016719 5 C s
188 -12.600951 7 C s 101 11.100280 4 C s
133 11.092151 5 C pz 131 10.875809 5 C px
43 -8.963413 2 N s 162 8.066905 6 C pz
72 7.636133 3 O s 160 7.177972 6 C px
Vector 170 Occ=0.000000D+00 E= 1.205573D+00
MO Center= -5.6D-01, -6.6D-01, -5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.065837 8 C px 220 -1.043646 8 C pz
247 -0.933925 9 C px 249 0.914145 9 C pz
340 -0.815957 13 O px 276 -0.776691 10 N px
342 0.760349 13 O pz 278 0.718927 10 N pz
344 0.708550 13 O px 257 -0.697475 9 C dxy
Vector 171 Occ=0.000000D+00 E= 1.217757D+00
MO Center= -1.7D+00, 8.5D-01, -1.9D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.679313 2 N px 46 -1.582664 2 N pz
11 1.124615 1 O px 15 -1.088798 1 O px
13 -1.066971 1 O pz 17 1.033575 1 O pz
73 -0.834922 3 O px 69 0.814073 3 O px
71 -0.768736 3 O pz 75 0.772005 3 O pz
Vector 172 Occ=0.000000D+00 E= 1.218199D+00
MO Center= -6.1D-02, 2.1D-01, -8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.693761 4 C s 155 11.164928 6 C s
159 10.319895 6 C s 126 -9.256744 5 C s
130 -8.886118 5 C s 133 -7.783749 5 C pz
184 -7.665435 7 C s 131 -7.427176 5 C px
188 7.130373 7 C s 101 -7.094381 4 C s
Vector 173 Occ=0.000000D+00 E= 1.221535D+00
MO Center= 1.1D+00, -1.6D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.494155 10 N px 278 -1.394290 10 N pz
301 1.128124 11 O px 303 -1.051774 11 O pz
305 -1.001148 11 O px 307 0.923662 11 O pz
340 0.829052 13 O px 344 -0.797682 13 O px
342 -0.776263 13 O pz 346 0.749765 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.241058D+00
MO Center= 5.2D-01, -3.4D-01, 5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.414693 4 C s 213 9.229166 8 C s
242 -8.628949 9 C s 126 -8.429333 5 C s
275 8.028279 10 N s 343 -7.578225 13 O s
100 6.023882 4 C pz 98 5.927401 4 C px
128 5.494267 5 C py 188 5.436145 7 C s
Vector 175 Occ=0.000000D+00 E= 1.253015D+00
MO Center= -5.9D-02, -4.9D-01, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.644054 9 C s 72 10.822025 3 O s
43 -10.723730 2 N s 275 9.890551 10 N s
97 -9.329836 4 C s 155 -7.768138 6 C s
126 7.716578 5 C s 343 -7.687418 13 O s
100 -5.971694 4 C pz 45 5.901683 2 N py
Vector 176 Occ=0.000000D+00 E= 1.260578D+00
MO Center= -9.0D-02, -6.6D-01, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.999229 9 C s 97 -16.224004 4 C s
155 -11.999913 6 C s 126 11.209455 5 C s
213 -8.568679 8 C s 343 7.843443 13 O s
100 -7.759742 4 C pz 244 7.555077 9 C py
304 -7.249057 11 O s 98 -7.146444 4 C px
Vector 177 Occ=0.000000D+00 E= 1.262421D+00
MO Center= 1.6D+00, 6.0D-01, 1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.223683 7 C px 191 -2.149079 7 C pz
218 -1.890977 8 C px 220 1.830522 8 C pz
369 1.519554 14 O px 371 -1.421278 14 O pz
373 -1.225336 14 O px 375 1.166452 14 O pz
102 -1.106476 4 C px 104 1.014019 4 C pz
Vector 178 Occ=0.000000D+00 E= 1.270135D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.233362 8 C s 155 15.122335 6 C s
242 -13.950760 9 C s 184 -13.807935 7 C s
215 8.970264 8 C py 126 -7.575998 5 C s
159 -6.701140 6 C s 97 6.395612 4 C s
130 6.370491 5 C s 244 -6.312801 9 C py
Vector 179 Occ=0.000000D+00 E= 1.277363D+00
MO Center= -4.6D-01, 6.8D-01, -5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.204109 4 C px 104 -1.138639 4 C pz
141 -0.911296 5 C dxy 44 -0.875994 2 N px
98 -0.858314 4 C px 100 0.832277 4 C pz
46 0.817697 2 N pz 144 0.819744 5 C dyz
40 0.792972 2 N px 247 -0.782763 9 C px
Vector 180 Occ=0.000000D+00 E= 1.282143D+00
MO Center= -5.6D-01, -7.7D-02, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.492924 1 O s 304 -13.585708 11 O s
43 -12.770013 2 N s 343 8.525812 13 O s
45 -7.624229 2 N py 39 -7.553784 2 N s
155 -7.527778 6 C s 97 6.755064 4 C s
276 6.546553 10 N px 278 6.561364 10 N pz
Vector 181 Occ=0.000000D+00 E= 1.296946D+00
MO Center= 6.5D-02, 1.8D-01, 5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.474602 8 C s 184 -8.874654 7 C s
159 8.389381 6 C s 186 7.568743 7 C py
130 -6.829166 5 C s 14 -6.482633 1 O s
155 -6.268980 6 C s 245 -6.294388 9 C pz
243 -5.968968 9 C px 242 -5.880576 9 C s
Vector 182 Occ=0.000000D+00 E= 1.306779D+00
MO Center= -1.9D-01, 4.1D-01, -2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.419760 9 C s 126 -8.660491 5 C s
72 -7.386628 3 O s 155 -6.773162 6 C s
184 -5.940318 7 C s 43 5.553895 2 N s
99 5.045865 4 C py 130 4.976919 5 C s
343 -4.544362 13 O s 45 -4.511265 2 N py
Vector 183 Occ=0.000000D+00 E= 1.318226D+00
MO Center= 1.2D-01, -3.9D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.886350 8 C px 220 -1.792500 8 C pz
189 -1.458505 7 C px 247 -1.448965 9 C px
102 1.431134 4 C px 191 1.392242 7 C pz
249 1.365703 9 C pz 104 -1.339865 4 C pz
214 -1.211949 8 C px 216 1.150049 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.322771D+00
MO Center= 4.1D-02, 3.7D-01, 9.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.626783 9 C s 130 8.839391 5 C s
97 -8.580263 4 C s 14 7.340083 1 O s
72 -7.106159 3 O s 159 -6.974588 6 C s
45 -6.783998 2 N py 244 6.817797 9 C py
213 -6.611953 8 C s 343 -5.792123 13 O s
Vector 185 Occ=0.000000D+00 E= 1.338321D+00
MO Center= 1.7D-02, -4.4D-01, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.143986 9 C s 275 -17.314886 10 N s
97 -14.474203 4 C s 304 11.033821 11 O s
184 10.332376 7 C s 244 9.989742 9 C py
14 9.731718 1 O s 43 -9.149824 2 N s
99 8.633130 4 C py 271 -8.320270 10 N s
Vector 186 Occ=0.000000D+00 E= 1.346708D+00
MO Center= 2.2D-01, -4.2D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.651100 13 O s 242 9.174620 9 C s
43 -8.285361 2 N s 275 -8.056916 10 N s
215 -5.917118 8 C py 213 -5.172635 8 C s
184 5.057139 7 C s 10 -5.017982 1 O s
368 5.018528 14 O s 278 4.621620 10 N pz
Vector 187 Occ=0.000000D+00 E= 1.357359D+00
MO Center= 1.3D-01, -5.5D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.223006 2 N s 130 -14.136477 5 C s
184 13.877505 7 C s 159 13.055775 6 C s
304 -12.562495 11 O s 343 12.281356 13 O s
101 -11.324896 4 C s 242 -11.227608 9 C s
72 -10.951510 3 O s 131 -10.673200 5 C px
Vector 188 Occ=0.000000D+00 E= 1.383470D+00
MO Center= -1.6D-01, -3.0D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.400356 3 O s 14 -8.412816 1 O s
45 7.311929 2 N py 97 6.890629 4 C s
159 -6.434233 6 C s 244 -5.873997 9 C py
99 -5.062100 4 C py 242 -4.956882 9 C s
101 4.592089 4 C s 271 4.595690 10 N s
Vector 189 Occ=0.000000D+00 E= 1.394265D+00
MO Center= 2.2D-01, 7.9D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.066639 6 C dxx 174 -1.067327 6 C dzz
261 -0.798116 9 C dzz 257 -0.788663 9 C dxy
256 0.761317 9 C dxx 127 0.724792 5 C px
140 0.678242 5 C dxx 227 0.648329 8 C dxx
129 -0.640176 5 C pz 145 -0.637212 5 C dzz
Vector 190 Occ=0.000000D+00 E= 1.401981D+00
MO Center= 6.6D-01, -9.1D-02, 7.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.852387 10 N s 304 -11.330010 11 O s
130 -11.225325 5 C s 188 8.970356 7 C s
101 -8.677191 4 C s 213 -7.744676 8 C s
45 -7.615019 2 N py 219 7.566382 8 C py
159 7.215339 6 C s 99 6.962001 4 C py
Vector 191 Occ=0.000000D+00 E= 1.411174D+00
MO Center= -1.3D-01, -4.5D-01, -9.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.477604 10 N s 339 6.419618 13 O s
343 -6.322496 13 O s 97 -5.985330 4 C s
213 -5.620158 8 C s 242 4.739886 9 C s
68 3.889027 3 O s 271 -3.368538 10 N s
159 -3.313326 6 C s 72 -3.290984 3 O s
Vector 192 Occ=0.000000D+00 E= 1.416254D+00
MO Center= -1.5D-01, 7.6D-01, -2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.384699 6 C s 242 -9.161774 9 C s
159 8.433029 6 C s 43 7.400843 2 N s
99 -7.266371 4 C py 130 -6.870512 5 C s
126 -6.816122 5 C s 72 -6.702294 3 O s
101 -6.444271 4 C s 133 -6.320164 5 C pz
Vector 193 Occ=0.000000D+00 E= 1.426585D+00
MO Center= -1.5D-01, -2.3D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.473107 11 O s 14 11.408020 1 O s
343 -10.961214 13 O s 155 -8.666027 6 C s
300 -8.536877 11 O s 45 -7.859094 2 N py
10 -6.806678 1 O s 72 -6.100102 3 O s
339 6.112306 13 O s 276 -5.778333 10 N px
Vector 194 Occ=0.000000D+00 E= 1.432448D+00
MO Center= 5.3D-02, 9.0D-01, -3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.434091 6 C dxy 173 -1.400810 6 C dyz
156 -1.221367 6 C px 158 1.136381 6 C pz
185 1.065438 7 C px 187 -0.966782 7 C pz
141 -0.944984 5 C dxy 144 0.793547 5 C dyz
260 0.770371 9 C dyz 127 0.733170 5 C px
Vector 195 Occ=0.000000D+00 E= 1.435397D+00
MO Center= -2.4D-01, 1.4D-01, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.592875 2 N s 184 10.825475 7 C s
304 8.986588 11 O s 159 8.667595 6 C s
104 7.807930 4 C pz 72 -7.493417 3 O s
68 7.251130 3 O s 14 -7.159482 1 O s
130 -7.192792 5 C s 242 -7.181804 9 C s
Vector 196 Occ=0.000000D+00 E= 1.451414D+00
MO Center= -8.5D-01, -1.9D-03, -9.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.036362 3 O s 45 8.513903 2 N py
343 -8.270930 13 O s 126 -7.602234 5 C s
159 -7.194701 6 C s 68 -6.991312 3 O s
43 -6.788638 2 N s 275 6.441894 10 N s
101 6.291730 4 C s 184 6.310181 7 C s
Vector 197 Occ=0.000000D+00 E= 1.461972D+00
MO Center= -4.1D-01, 1.1D-01, -4.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.240734 9 C s 213 10.638469 8 C s
275 -9.662149 10 N s 14 -9.525459 1 O s
184 -8.606180 7 C s 10 7.753860 1 O s
304 7.789407 11 O s 45 7.229840 2 N py
126 -6.772902 5 C s 43 6.598573 2 N s
Vector 198 Occ=0.000000D+00 E= 1.464253D+00
MO Center= 1.3D-01, 7.3D-02, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.265130 4 C dxy 115 -1.253053 4 C dyz
199 1.208876 7 C dxy 202 -1.126868 7 C dyz
231 -0.838709 8 C dyz 228 0.788662 8 C dxy
242 0.725104 9 C s 232 -0.665339 8 C dzz
140 0.600900 5 C dxx 213 0.579652 8 C s
Vector 199 Occ=0.000000D+00 E= 1.480886D+00
MO Center= -2.6D-01, 5.6D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.170249 6 C s 213 6.406565 8 C s
368 -5.673359 14 O s 216 -4.344026 8 C pz
130 -4.305421 5 C s 159 4.293276 6 C s
214 -3.982420 8 C px 188 3.706686 7 C s
275 -3.553923 10 N s 97 -3.524218 4 C s
Vector 200 Occ=0.000000D+00 E= 1.499375D+00
MO Center= 1.1D-01, -3.4D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.246481 8 C dxy 231 -1.078681 8 C dyz
141 -0.856282 5 C dxy 144 0.768928 5 C dyz
111 -0.593298 4 C dxx 116 0.560116 4 C dzz
260 0.542544 9 C dyz 257 -0.538272 9 C dxy
232 0.506116 8 C dzz 272 0.504875 10 N px
Vector 201 Occ=0.000000D+00 E= 1.502884D+00
MO Center= 7.8D-02, -1.3D-01, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.500508 4 C py 215 -9.587112 8 C py
126 -9.323302 5 C s 214 -9.339997 8 C px
184 8.973859 7 C s 216 -9.008682 8 C pz
245 -8.957130 9 C pz 186 -8.210758 7 C py
155 7.884156 6 C s 243 -7.840334 9 C px
Vector 202 Occ=0.000000D+00 E= 1.531328D+00
MO Center= 2.6D-01, 3.2D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.615442 4 C s 213 -19.618867 8 C s
126 -12.481803 5 C s 184 11.319372 7 C s
300 -6.172776 11 O s 343 -6.193609 13 O s
304 5.274783 11 O s 72 5.038459 3 O s
128 4.958687 5 C py 278 -4.529954 10 N pz
Vector 203 Occ=0.000000D+00 E= 1.536695D+00
MO Center= 3.8D-01, 9.2D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.707823 9 C s 99 13.781449 4 C py
159 7.071404 6 C s 244 6.947909 9 C py
130 -6.752096 5 C s 126 -6.627562 5 C s
127 6.391859 5 C px 129 6.327836 5 C pz
128 4.984827 5 C py 155 -4.683033 6 C s
Vector 204 Occ=0.000000D+00 E= 1.550228D+00
MO Center= 2.0D-01, 1.7D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 27.075256 9 C s 213 -20.292421 8 C s
97 -17.854018 4 C s 216 10.107639 8 C pz
214 9.821269 8 C px 155 8.398884 6 C s
243 7.448565 9 C px 245 7.314889 9 C pz
184 -7.209091 7 C s 244 6.399145 9 C py
Vector 205 Occ=0.000000D+00 E= 1.553403D+00
MO Center= 7.6D-02, 1.0D+00, -1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 14.307632 4 C py 97 -10.576665 4 C s
242 10.096764 9 C s 215 -9.951051 8 C py
244 9.615200 9 C py 186 -8.790319 7 C py
245 -8.286930 9 C pz 155 7.614232 6 C s
243 -6.912733 9 C px 184 -6.871668 7 C s
Vector 206 Occ=0.000000D+00 E= 1.577090D+00
MO Center= 5.7D-01, -5.5D-02, 6.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.759314 9 C s 213 -14.011110 8 C s
126 -11.367014 5 C s 216 10.258030 8 C pz
271 -9.866630 10 N s 214 9.248176 8 C px
300 7.700297 11 O s 99 6.471624 4 C py
273 -5.980640 10 N py 368 5.443914 14 O s
Vector 207 Occ=0.000000D+00 E= 1.599567D+00
MO Center= 9.1D-01, 4.2D-01, 9.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.806582 4 C s 126 -13.175083 5 C s
184 11.751615 7 C s 242 -9.602946 9 C s
215 -8.472834 8 C py 99 8.314824 4 C py
186 -8.348320 7 C py 128 7.439862 5 C py
368 6.506307 14 O s 322 -6.122543 12 H s
Vector 208 Occ=0.000000D+00 E= 1.618953D+00
MO Center= 1.3D-01, 5.9D-01, 6.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.331971 8 C s 97 18.851043 4 C s
184 -13.424327 7 C s 242 -12.871572 9 C s
215 8.197169 8 C py 186 7.745671 7 C py
244 -7.634245 9 C py 39 -6.416053 2 N s
99 -5.819512 4 C py 155 5.781529 6 C s
Vector 209 Occ=0.000000D+00 E= 1.620548D+00
MO Center= -5.7D-01, 1.8D-01, -6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.416813 9 C dxy 213 1.364605 8 C s
260 -1.303475 9 C dyz 97 1.014142 4 C s
111 -0.980335 4 C dxx 184 -0.890146 7 C s
156 -0.869667 6 C px 185 0.847860 7 C px
116 0.830953 4 C dzz 141 -0.823929 5 C dxy
Vector 210 Occ=0.000000D+00 E= 1.632480D+00
MO Center= -5.0D-02, -9.0D-01, 3.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.681526 4 C dyz 141 0.660829 5 C dxy
144 -0.661681 5 C dyz 112 0.653065 4 C dxy
261 0.526227 9 C dzz 256 -0.509107 9 C dxx
358 0.500502 13 O dzz 353 -0.481088 13 O dxx
318 0.446219 11 O dyz 315 -0.442032 11 O dxy
Vector 211 Occ=0.000000D+00 E= 1.643836D+00
MO Center= -1.3D+00, 1.7D-01, -1.4D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.677546 4 C dxy 115 -0.632851 4 C dyz
28 0.540735 1 O dyz 83 -0.534926 3 O dxy
25 -0.497101 1 O dxy 86 0.438568 3 O dyz
24 -0.434059 1 O dxx 140 0.387676 5 C dxx
29 0.385131 1 O dzz 315 -0.377431 11 O dxy
Vector 212 Occ=0.000000D+00 E= 1.652091D+00
MO Center= 1.6D-01, 1.1D+00, 7.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.178550 6 C s 184 -15.169429 7 C s
126 -14.675773 5 C s 97 10.247065 4 C s
159 -8.370876 6 C s 130 7.326944 5 C s
101 6.350889 4 C s 190 -5.951448 7 C py
103 5.406049 4 C py 133 5.262412 5 C pz
Vector 213 Occ=0.000000D+00 E= 1.662011D+00
MO Center= -2.0D-02, -1.3D-01, -1.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.131218 9 C s 213 -21.752775 8 C s
184 20.727464 7 C s 97 -17.845250 4 C s
155 -16.456703 6 C s 126 14.017611 5 C s
275 6.936119 10 N s 100 -4.560474 4 C pz
215 -4.544055 8 C py 43 4.455806 2 N s
Vector 214 Occ=0.000000D+00 E= 1.687100D+00
MO Center= -1.3D-01, 3.7D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.062733 5 C s 155 -16.244805 6 C s
242 9.729831 9 C s 216 8.895222 8 C pz
214 8.473087 8 C px 213 -8.187796 8 C s
245 7.497221 9 C pz 243 6.980683 9 C px
99 -6.240873 4 C py 186 6.194051 7 C py
Vector 215 Occ=0.000000D+00 E= 1.723553D+00
MO Center= -7.7D-01, 3.8D-01, -8.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.728297 2 N s 271 -6.295535 10 N s
100 5.111284 4 C pz 98 5.014204 4 C px
128 4.310046 5 C py 390 -3.718567 15 H s
215 -3.369280 8 C py 132 3.150775 5 C py
42 2.785893 2 N pz 104 2.797665 4 C pz
Vector 216 Occ=0.000000D+00 E= 1.729033D+00
MO Center= 4.2D-01, -5.0D-01, 5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.207775 4 C dxy 199 -1.201038 7 C dxy
115 -1.159807 4 C dyz 202 1.121733 7 C dyz
232 0.981976 8 C dzz 227 -0.964174 8 C dxx
144 -0.959172 5 C dyz 141 0.876134 5 C dxy
170 -0.875749 6 C dxy 174 -0.840579 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.755586D+00
MO Center= 3.2D-03, 5.1D-01, -4.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.295684 7 C s 215 -6.867892 8 C py
159 5.765431 6 C s 128 5.333105 5 C py
99 5.044994 4 C py 133 -5.050752 5 C pz
186 -4.786719 7 C py 130 -4.677132 5 C s
131 -4.677856 5 C px 188 4.546624 7 C s
Vector 218 Occ=0.000000D+00 E= 1.769203D+00
MO Center= -1.3D-01, 4.2D-01, -1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.465047 8 C s 159 4.499199 6 C s
242 -4.418063 9 C s 130 -4.254526 5 C s
184 -3.824486 7 C s 39 -3.770869 2 N s
188 3.740446 7 C s 216 -3.247945 8 C pz
214 -2.904926 8 C px 101 -2.847798 4 C s
Vector 219 Occ=0.000000D+00 E= 1.770268D+00
MO Center= 5.6D-01, -4.7D-01, 6.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.339501 9 C s 271 7.424724 10 N s
339 -5.514132 13 O s 215 4.768136 8 C py
300 3.921901 11 O s 274 -3.751904 10 N pz
272 -3.696827 10 N px 39 2.979680 2 N s
372 -2.917446 14 O s 214 2.888003 8 C px
Vector 220 Occ=0.000000D+00 E= 1.823490D+00
MO Center= -1.2D+00, 3.3D-01, -1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.156869 4 C dzz 111 1.126486 4 C dxx
257 -1.081419 9 C dxy 260 1.063038 9 C dyz
40 0.909200 2 N px 42 -0.845160 2 N pz
228 0.750079 8 C dxy 231 -0.676016 8 C dyz
141 0.630826 5 C dxy 53 0.602091 2 N dxx
Vector 221 Occ=0.000000D+00 E= 1.841538D+00
MO Center= 5.5D-01, -3.9D-01, 6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.325270 8 C dyz 228 -1.311868 8 C dxy
199 -1.264985 7 C dxy 112 1.216011 4 C dxy
202 1.219187 7 C dyz 115 -1.194138 4 C dyz
257 0.820703 9 C dxy 144 -0.805626 5 C dyz
141 0.754215 5 C dxy 261 0.752149 9 C dzz
Vector 222 Occ=0.000000D+00 E= 1.865268D+00
MO Center= -1.9D-01, 4.7D-01, -2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.091570 4 C s 271 -5.004293 10 N s
213 4.668950 8 C s 39 -4.526628 2 N s
389 3.786168 15 H s 186 3.672691 7 C py
42 -3.629419 2 N pz 273 -3.644441 10 N py
40 -3.280024 2 N px 99 -3.014805 4 C py
Vector 223 Occ=0.000000D+00 E= 1.895078D+00
MO Center= -1.7D-01, -2.2D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.578555 7 C s 130 5.155067 5 C s
215 -5.111338 8 C py 159 -4.569734 6 C s
242 4.147470 9 C s 271 -4.073854 10 N s
273 -4.026442 10 N py 101 3.937846 4 C s
188 -3.896811 7 C s 131 3.061073 5 C px
Vector 224 Occ=0.000000D+00 E= 1.916393D+00
MO Center= -3.8D-01, 1.5D-01, -4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.251663 2 N s 100 6.379826 4 C pz
216 6.023033 8 C pz 98 5.693291 4 C px
273 -5.684349 10 N py 271 -5.612734 10 N s
126 -5.262571 5 C s 214 5.210153 8 C px
186 5.140516 7 C py 215 -5.038152 8 C py
Vector 225 Occ=0.000000D+00 E= 1.973886D+00
MO Center= 2.4D-01, 1.1D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.156988 8 C py 186 8.707475 7 C py
99 -6.288036 4 C py 214 4.865319 8 C px
97 -4.480091 4 C s 128 -4.483030 5 C py
130 4.434557 5 C s 216 4.294265 8 C pz
158 -4.129902 6 C pz 274 -4.005869 10 N pz
Vector 226 Occ=0.000000D+00 E= 1.994317D+00
MO Center= -1.1D+00, 1.1D-01, -1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.409378 10 N s 99 6.805458 4 C py
41 -5.867297 2 N py 126 -5.142348 5 C s
39 4.338705 2 N s 68 -4.341319 3 O s
213 -3.763410 8 C s 186 -3.618651 7 C py
273 3.526507 10 N py 216 -3.493486 8 C pz
Vector 227 Occ=0.000000D+00 E= 2.020112D+00
MO Center= -1.1D+00, -8.9D-02, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.487827 2 N s 242 -10.652083 9 C s
271 6.528642 10 N s 43 -4.932469 2 N s
216 -4.806029 8 C pz 214 -4.708490 8 C px
155 4.223501 6 C s 41 4.161151 2 N py
99 -3.965901 4 C py 186 -3.967990 7 C py
Vector 228 Occ=0.000000D+00 E= 2.037587D+00
MO Center= 5.0D-01, -1.5D-01, 5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.842726 9 C s 99 8.618003 4 C py
97 -6.061722 4 C s 213 -6.019052 8 C s
216 6.031071 8 C pz 214 5.465880 8 C px
244 5.315558 9 C py 273 -4.639607 10 N py
41 -4.540303 2 N py 322 -3.675813 12 H s
Vector 229 Occ=0.000000D+00 E= 2.053698D+00
MO Center= -2.0D-01, -3.6D-01, -1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.646242 10 N s 39 -12.273620 2 N s
242 10.782108 9 C s 213 -7.678138 8 C s
215 6.193422 8 C py 100 -5.934380 4 C pz
98 -5.586521 4 C px 245 4.714670 9 C pz
243 4.508703 9 C px 275 -3.766131 10 N s
Vector 230 Occ=0.000000D+00 E= 2.058853D+00
MO Center= 1.6D+00, -6.0D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.224986 14 O dxy 386 -1.201249 14 O dyz
199 -0.919529 7 C dxy 202 0.849084 7 C dyz
369 -0.644426 14 O px 371 0.642463 14 O pz
242 -0.587004 9 C s 272 0.589554 10 N px
271 -0.584455 10 N s 327 0.582686 12 H px
Vector 231 Occ=0.000000D+00 E= 2.073894D+00
MO Center= -3.7D-02, -4.0D-01, 1.1D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.263414 9 C s 271 -11.881279 10 N s
39 11.675342 2 N s 97 -8.127649 4 C s
99 6.252294 4 C py 244 5.834458 9 C py
216 5.543669 8 C pz 215 -4.878257 8 C py
214 4.764557 8 C px 159 4.054178 6 C s
Vector 232 Occ=0.000000D+00 E= 2.085019D+00
MO Center= 1.6D+00, -5.0D-03, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.947964 7 C dxx 203 -0.923733 7 C dzz
387 -0.867868 14 O dzz 382 0.824734 14 O dxx
276 -0.710615 10 N px 218 0.670691 8 C px
228 0.640185 8 C dxy 231 -0.633091 8 C dyz
278 0.633143 10 N pz 220 -0.602517 8 C pz
Vector 233 Occ=0.000000D+00 E= 2.121741D+00
MO Center= -6.1D-01, 2.7D-01, -6.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.887765 10 N s 215 6.536911 8 C py
213 4.561475 8 C s 242 -4.335711 9 C s
184 -4.242023 7 C s 99 -3.414619 4 C py
273 2.780469 10 N py 126 2.706661 5 C s
187 2.707610 7 C pz 185 2.629509 7 C px
Vector 234 Occ=0.000000D+00 E= 2.163897D+00
MO Center= 1.9D-01, 6.4D-02, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.127070 10 N s 184 -4.351634 7 C s
209 -4.337222 8 C s 201 4.279857 7 C dyy
238 4.095815 9 C s 114 -3.929566 4 C dyy
130 3.750672 5 C s 144 3.367632 5 C dyz
141 3.178975 5 C dxy 258 2.985237 9 C dxz
Vector 235 Occ=0.000000D+00 E= 2.186842D+00
MO Center= -2.7D-01, 6.6D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.147765 9 C s 39 -4.980156 2 N s
99 4.275283 4 C py 271 3.537795 10 N s
130 -3.398209 5 C s 155 -3.404180 6 C s
201 2.832193 7 C dyy 129 2.728584 5 C pz
159 2.725593 6 C s 100 -2.637535 4 C pz
Vector 236 Occ=0.000000D+00 E= 2.210569D+00
MO Center= -1.7D+00, 4.2D-01, -1.9D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.046749 1 O dxy 83 -1.043349 3 O dxy
86 0.994306 3 O dyz 28 -0.968589 1 O dyz
58 0.920688 2 N dzz 53 -0.915113 2 N dxx
102 0.677333 4 C px 44 -0.647761 2 N px
40 0.630547 2 N px 104 -0.632678 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.236536D+00
MO Center= 8.8D-01, -1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.208561 8 C dxy 286 1.214164 10 N dxy
231 -1.068451 8 C dyz 289 -1.071691 10 N dyz
198 0.885673 7 C dxx 203 -0.814583 7 C dzz
314 -0.628747 11 O dxx 290 0.602584 10 N dzz
260 0.561178 9 C dyz 257 -0.556753 9 C dxy
Vector 238 Occ=0.000000D+00 E= 2.246033D+00
MO Center= 1.2D+00, -5.3D-01, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.772260 10 N s 215 4.971887 8 C py
372 -4.386955 14 O s 213 -3.079477 8 C s
322 2.977407 12 H s 321 -2.876311 12 H s
185 2.344458 7 C px 187 2.349762 7 C pz
242 2.340666 9 C s 245 2.243731 9 C pz
Vector 239 Occ=0.000000D+00 E= 2.295890D+00
MO Center= -3.1D-01, 3.6D-01, -3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.777038 16 H s 113 7.103918 4 C dxz
259 -6.729380 9 C dyy 257 -5.808105 9 C dxy
43 5.402956 2 N s 260 -5.057789 9 C dyz
184 -4.942402 7 C s 116 4.869101 4 C dzz
242 4.544539 9 C s 97 -4.404940 4 C s
Vector 240 Occ=0.000000D+00 E= 2.351198D+00
MO Center= -2.9D-01, -8.4D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.237514 2 N dxy 57 -1.176797 2 N dyz
354 0.860984 13 O dxy 357 -0.850299 13 O dyz
285 0.832510 10 N dxx 289 -0.808863 10 N dyz
290 -0.772716 10 N dzz 286 0.705017 10 N dxy
86 -0.641303 3 O dyz 83 0.612535 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.372792D+00
MO Center= 2.5D-02, 3.2D-01, -4.4D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.275701 2 N s 271 -5.286621 10 N s
231 -3.808052 8 C dyz 399 3.236287 16 H s
200 -3.134045 7 C dxz 228 -3.145609 8 C dxy
230 2.930660 8 C dyy 273 -2.796106 10 N py
126 -2.602738 5 C s 257 -2.509590 9 C dxy
Vector 242 Occ=0.000000D+00 E= 2.396688D+00
MO Center= -5.6D-01, -3.0D-01, -5.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.474297 2 N dxy 57 -1.380430 2 N dyz
112 -1.040539 4 C dxy 115 0.982295 4 C dyz
199 0.809202 7 C dxy 202 -0.796189 7 C dyz
285 -0.795031 10 N dxx 290 0.760104 10 N dzz
25 0.720081 1 O dxy 354 -0.702470 13 O dxy
Vector 243 Occ=0.000000D+00 E= 2.440225D+00
MO Center= 1.2D+00, -7.0D-01, 1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.793349 10 N s 368 -4.888594 14 O s
184 4.415715 7 C s 39 4.099100 2 N s
275 3.740087 10 N s 288 -3.566792 10 N dyy
242 -3.483258 9 C s 304 -3.498036 11 O s
155 3.411192 6 C s 230 3.413590 8 C dyy
Vector 244 Occ=0.000000D+00 E= 2.482178D+00
MO Center= -2.8D-02, 2.5D-01, -5.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.295674 14 O s 39 -5.324954 2 N s
43 -3.478579 2 N s 122 3.201301 5 C s
186 3.100371 7 C py 114 -2.991691 4 C dyy
200 -2.965523 7 C dxz 230 2.938399 8 C dyy
216 2.888282 8 C pz 214 2.792814 8 C px
Vector 245 Occ=0.000000D+00 E= 2.552012D+00
MO Center= 1.2D+00, -8.4D-02, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.908065 11 O s 213 3.357603 8 C s
231 3.249863 8 C dyz 372 -3.166924 14 O s
228 3.074259 8 C dxy 39 2.936971 2 N s
321 -2.691775 12 H s 130 -2.665164 5 C s
260 2.596153 9 C dyz 215 2.529624 8 C py
Vector 246 Occ=0.000000D+00 E= 2.606353D+00
MO Center= 9.2D-01, -2.8D-01, 1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 9.844948 14 O s 271 4.456560 10 N s
39 4.111103 2 N s 321 -4.014400 12 H s
97 3.541194 4 C s 244 -3.395177 9 C py
300 -3.124516 11 O s 201 -3.102013 7 C dyy
180 -2.884807 7 C s 187 -2.394743 7 C pz
Vector 247 Occ=0.000000D+00 E= 2.618515D+00
MO Center= 3.4D-01, -3.3D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.744956 14 O s 300 5.191102 11 O s
275 4.778855 10 N s 10 4.354398 1 O s
39 -3.449891 2 N s 155 -3.132738 6 C s
201 -2.954177 7 C dyy 271 -2.900211 10 N s
180 -2.732892 7 C s 339 2.746211 13 O s
Vector 248 Occ=0.000000D+00 E= 2.641191D+00
MO Center= -1.0D+00, 5.8D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.988784 2 N s 68 -6.120734 3 O s
10 -5.674867 1 O s 43 -5.285601 2 N s
300 4.548338 11 O s 271 -3.536639 10 N s
70 -3.043075 3 O py 275 2.952611 10 N s
12 2.864965 1 O py 242 2.468233 9 C s
Vector 249 Occ=0.000000D+00 E= 2.663986D+00
MO Center= 3.2D-01, -1.6D+00, 5.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.201191 13 O s 273 4.688365 10 N py
242 -4.625827 9 C s 216 -4.388931 8 C pz
214 -4.157854 8 C px 341 3.661686 13 O py
272 3.355548 10 N px 300 -3.151664 11 O s
274 3.125635 10 N pz 322 3.139527 12 H s
Vector 250 Occ=0.000000D+00 E= 2.669863D+00
MO Center= -9.4D-01, 8.8D-02, -1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.625242 2 N py 68 7.413128 3 O s
10 -6.567679 1 O s 99 -6.574166 4 C py
242 -4.359552 9 C s 215 3.967541 8 C py
275 3.447123 10 N s 130 -3.372540 5 C s
300 3.286434 11 O s 372 -2.974003 14 O s
Vector 251 Occ=0.000000D+00 E= 2.724772D+00
MO Center= -4.8D-02, -6.4D-01, 1.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.458969 9 C s 339 -7.079690 13 O s
300 6.477521 11 O s 184 -5.906705 7 C s
214 5.641287 8 C px 216 5.553390 8 C pz
272 -5.317000 10 N px 274 -5.307442 10 N pz
215 4.688717 8 C py 41 -4.228955 2 N py
Vector 252 Occ=0.000000D+00 E= 2.740899D+00
MO Center= 1.4D-01, 5.9D-01, 9.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.484037 9 C px 210 0.476839 8 C px
181 0.453533 7 C px 94 0.440070 4 C px
183 -0.428958 7 C pz 212 -0.419475 8 C pz
235 -0.407974 9 C px 96 -0.402061 4 C pz
206 -0.402046 8 C px 241 -0.403294 9 C pz
Vector 253 Occ=0.000000D+00 E= 2.759990D+00
MO Center= -1.9D-01, 4.5D-01, -2.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.410215 10 N s 41 -4.040310 2 N py
115 -3.972604 4 C dyz 112 -3.788635 4 C dxy
68 -3.629526 3 O s 399 3.499481 16 H s
10 2.906756 1 O s 130 -2.788425 5 C s
343 -2.678960 13 O s 188 2.631905 7 C s
Vector 254 Occ=0.000000D+00 E= 2.841161D+00
MO Center= -1.6D+00, 3.8D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.451497 2 N s 39 4.957305 2 N s
213 4.527349 8 C s 126 -4.083883 5 C s
114 -3.706752 4 C dyy 14 -3.558379 1 O s
72 -3.412867 3 O s 155 3.364676 6 C s
245 -3.114934 9 C pz 271 -3.051631 10 N s
Vector 255 Occ=0.000000D+00 E= 2.876995D+00
MO Center= 1.2D+00, -1.2D+00, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.706649 14 O s 271 -7.720519 10 N s
242 5.190202 9 C s 275 -4.965960 10 N s
155 -4.883489 6 C s 321 -3.846212 12 H s
184 3.806114 7 C s 186 3.642455 7 C py
304 3.631748 11 O s 97 -3.437889 4 C s
Vector 256 Occ=0.000000D+00 E= 2.879595D+00
MO Center= 4.0D-01, -1.6D-01, 4.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.379594 9 C s 322 2.791882 12 H s
399 -2.635891 16 H s 126 -2.579198 5 C s
259 2.467721 9 C dyy 115 2.321856 4 C dyz
159 2.321434 6 C s 229 -2.327320 8 C dxz
257 2.329063 9 C dxy 228 2.188058 8 C dxy
Vector 257 Occ=0.000000D+00 E= 2.953160D+00
MO Center= -1.7D-01, 1.6D-01, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.881797 4 C px 210 -0.872673 8 C px
96 -0.830648 4 C pz 212 0.821605 8 C pz
90 -0.625116 4 C px 206 0.615158 8 C px
92 0.588202 4 C pz 208 -0.578334 8 C pz
123 0.397973 5 C px 44 0.377568 2 N px
Vector 258 Occ=0.000000D+00 E= 2.953964D+00
MO Center= -1.5D-01, 1.4D+00, -3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.974781 5 C px 125 -0.917425 5 C pz
119 -0.719787 5 C px 121 0.677464 5 C pz
112 -0.566424 4 C dxy 115 0.524945 4 C dyz
94 -0.452735 4 C px 181 -0.452769 7 C px
183 0.427137 7 C pz 96 0.424867 4 C pz
Vector 259 Occ=0.000000D+00 E= 2.982491D+00
MO Center= 5.6D-01, 3.0D-01, 5.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.964718 7 C px 183 -0.911936 7 C pz
239 -0.703132 9 C px 177 -0.679955 7 C px
241 0.658534 9 C pz 179 0.640544 7 C pz
235 0.492715 9 C px 237 -0.463825 9 C pz
227 -0.425994 8 C dxx 232 0.415545 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.993604D+00
MO Center= 2.3D-01, 6.7D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.806034 6 C px 154 -0.758093 6 C pz
239 0.657312 9 C px 210 -0.636289 8 C px
241 -0.618374 9 C pz 148 -0.597207 6 C px
212 0.597170 8 C pz 150 0.562280 6 C pz
94 -0.467455 4 C px 235 -0.458968 9 C px
Vector 261 Occ=0.000000D+00 E= 3.030785D+00
MO Center= 1.6D+00, -4.0D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.504701 10 N s 322 -3.348870 12 H s
184 2.889831 7 C s 300 -2.690204 11 O s
368 2.452533 14 O s 219 2.282047 8 C py
159 -2.268930 6 C s 321 2.006908 12 H s
339 1.794481 13 O s 220 -1.649701 8 C pz
Vector 262 Occ=0.000000D+00 E= 3.134071D+00
MO Center= -3.7D-01, 9.6D-01, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.446642 8 C s 126 5.343929 5 C s
389 4.945491 15 H s 215 4.306052 8 C py
242 -4.262873 9 C s 244 -4.159006 9 C py
399 -4.147521 16 H s 128 -3.945156 5 C py
343 3.757199 13 O s 14 -3.339290 1 O s
Vector 263 Occ=0.000000D+00 E= 3.166439D+00
MO Center= 2.2D-01, 6.0D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.722641 2 N py 72 3.739554 3 O s
213 2.775613 8 C s 242 -2.771653 9 C s
14 -2.209901 1 O s 343 -1.984995 13 O s
249 -1.943508 9 C pz 278 -1.764662 10 N pz
276 -1.748529 10 N px 43 -1.725995 2 N s
Vector 264 Occ=0.000000D+00 E= 3.200597D+00
MO Center= 8.2D-02, 6.7D-01, 2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.597566 9 C dxy 260 -0.585204 9 C dyz
181 0.553500 7 C px 152 -0.547612 6 C px
218 -0.533741 8 C px 102 -0.523033 4 C px
183 -0.522866 7 C pz 154 0.517973 6 C pz
123 0.506241 5 C px 220 0.501575 8 C pz
Vector 265 Occ=0.000000D+00 E= 3.216641D+00
MO Center= 1.1D-01, 6.0D-01, 6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.550215 4 C dxy 109 -0.519912 4 C dyz
193 0.506583 7 C dxy 196 -0.470712 7 C dyz
112 -0.464671 4 C dxy 115 0.428285 4 C dyz
255 -0.409284 9 C dzz 250 0.383885 9 C dxx
221 -0.374543 8 C dxx 226 0.363020 8 C dzz
Vector 266 Occ=0.000000D+00 E= 3.264201D+00
MO Center= 2.6D-01, 8.9D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.551288 6 C px 154 -0.510988 6 C pz
98 -0.407884 4 C px 164 0.398002 6 C dxy
254 0.395975 9 C dyz 167 -0.392522 6 C dyz
148 -0.387731 6 C px 135 0.380260 5 C dxy
170 -0.364193 6 C dxy 150 0.358849 6 C pz
Vector 267 Occ=0.000000D+00 E= 3.266500D+00
MO Center= -3.7D-01, 3.1D-01, -4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.477602 9 C s 213 -6.599345 8 C s
126 6.233682 5 C s 97 -5.860810 4 C s
43 5.396375 2 N s 184 5.303861 7 C s
72 -3.752473 3 O s 343 -3.455373 13 O s
244 3.407608 9 C py 215 -3.084544 8 C py
Vector 268 Occ=0.000000D+00 E= 3.317935D+00
MO Center= 6.8D-01, -1.2D+00, 8.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.918485 10 N s 304 -8.079045 11 O s
300 7.067293 11 O s 213 5.605606 8 C s
72 4.777744 3 O s 159 -4.663611 6 C s
339 4.456422 13 O s 368 -3.831035 14 O s
68 -3.806755 3 O s 242 -3.485658 9 C s
Vector 269 Occ=0.000000D+00 E= 3.360584D+00
MO Center= -1.8D-01, -3.1D-02, -1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.506726 2 N s 242 -9.988499 9 C s
14 -7.066591 1 O s 343 6.541597 13 O s
213 6.149589 8 C s 368 -5.753195 14 O s
97 5.487578 4 C s 10 4.683932 1 O s
68 4.660972 3 O s 339 -4.663013 13 O s
Vector 270 Occ=0.000000D+00 E= 3.383207D+00
MO Center= -1.4D+00, 7.8D-01, -1.6D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.508101 1 O s 72 -10.103236 3 O s
10 -10.007019 1 O s 45 -8.788998 2 N py
68 8.028980 3 O s 242 -4.030237 9 C s
213 3.989014 8 C s 368 -3.799907 14 O s
99 -2.898131 4 C py 126 2.814841 5 C s
Vector 271 Occ=0.000000D+00 E= 3.394179D+00
MO Center= 1.1D+00, -1.1D+00, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.216261 11 O s 300 -12.097973 11 O s
343 -9.916352 13 O s 339 7.148604 13 O s
278 -7.051247 10 N pz 276 -6.971547 10 N px
14 -5.585832 1 O s 72 5.375760 3 O s
368 -5.320140 14 O s 45 5.164980 2 N py
Vector 272 Occ=0.000000D+00 E= 3.412258D+00
MO Center= -5.4D-01, -3.3D-01, -5.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.883453 3 O s 43 7.729341 2 N s
343 -7.275483 13 O s 68 6.258468 3 O s
339 5.559391 13 O s 275 4.704498 10 N s
97 4.428941 4 C s 368 4.080272 14 O s
188 3.472643 7 C s 45 -2.872736 2 N py
Vector 273 Occ=0.000000D+00 E= 3.422975D+00
MO Center= -2.1D-01, 1.8D-01, -2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.363836 9 C s 343 7.160730 13 O s
159 6.616089 6 C s 339 -6.340458 13 O s
130 -6.129897 5 C s 275 -5.765701 10 N s
101 -4.337888 4 C s 190 3.541178 7 C py
133 -3.494782 5 C pz 131 -3.477281 5 C px
Vector 274 Occ=0.000000D+00 E= 3.437824D+00
MO Center= -4.9D-02, 5.6D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.616363 9 C s 130 3.827685 5 C s
39 -3.609334 2 N s 159 -3.518740 6 C s
133 3.428313 5 C pz 131 3.280301 5 C px
188 -3.231767 7 C s 97 -3.118085 4 C s
101 2.835254 4 C s 343 2.756123 13 O s
Vector 275 Occ=0.000000D+00 E= 3.441575D+00
MO Center= -1.6D-01, 6.8D-01, -2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.735262 4 C dxy 251 0.738040 9 C dxy
254 -0.732488 9 C dyz 135 0.604306 5 C dxy
115 -0.599711 4 C dyz 260 0.539688 9 C dyz
257 -0.532842 9 C dxy 138 -0.510894 5 C dyz
106 -0.496882 4 C dxy 140 0.458345 5 C dxx
Vector 276 Occ=0.000000D+00 E= 3.461344D+00
MO Center= -1.0D-01, 7.0D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.319972 4 C s 43 -4.529758 2 N s
126 -4.337742 5 C s 242 -3.952154 9 C s
159 -3.831207 6 C s 130 3.616284 5 C s
72 3.258188 3 O s 93 -3.215069 4 C s
389 -3.075830 15 H s 101 2.993971 4 C s
Vector 277 Occ=0.000000D+00 E= 3.475205D+00
MO Center= 3.1D-01, 8.7D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.781241 7 C dxy 196 -0.733604 7 C dyz
199 -0.661115 7 C dxy 202 0.613479 7 C dyz
167 0.524562 6 C dyz 164 -0.517556 6 C dxy
214 -0.479004 8 C px 243 0.480548 9 C px
216 0.452682 8 C pz 245 -0.440796 9 C pz
Vector 278 Occ=0.000000D+00 E= 3.498177D+00
MO Center= 3.8D-01, 6.0D-01, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.899287 2 N s 97 -0.710202 4 C s
187 -0.583054 7 C pz 133 -0.548393 5 C pz
197 0.543960 7 C dzz 104 0.534140 4 C pz
203 -0.519625 7 C dzz 192 -0.514275 7 C dxx
368 0.512239 14 O s 130 -0.501709 5 C s
Vector 279 Occ=0.000000D+00 E= 3.500206D+00
MO Center= 1.0D-02, 9.1D-01, -7.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.776431 2 N s 97 -5.968329 4 C s
368 4.464768 14 O s 130 -4.115594 5 C s
159 3.975104 6 C s 14 -3.882135 1 O s
10 3.639981 1 O s 242 3.526159 9 C s
133 -3.461412 5 C pz 131 -3.367996 5 C px
Vector 280 Occ=0.000000D+00 E= 3.530944D+00
MO Center= 2.9D-01, 3.0D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.057469 9 C s 155 -7.564623 6 C s
275 -5.826163 10 N s 368 4.207828 14 O s
339 -3.951391 13 O s 99 3.105703 4 C py
151 2.816424 6 C s 229 2.799409 8 C dxz
216 2.767089 8 C pz 304 2.778634 11 O s
Vector 281 Occ=0.000000D+00 E= 3.532353D+00
MO Center= 1.8D-01, 7.5D-01, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.670259 5 C dxy 138 -0.645802 5 C dyz
141 -0.489198 5 C dxy 192 -0.473417 7 C dxx
144 0.465966 5 C dyz 98 -0.454080 4 C px
222 0.447388 8 C dxy 197 0.441387 7 C dzz
199 0.430527 7 C dxy 214 0.428249 8 C px
Vector 282 Occ=0.000000D+00 E= 3.594575D+00
MO Center= -9.8D-02, 1.9D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.255857 9 C s 97 -7.856593 4 C s
213 -4.993488 8 C s 244 4.182742 9 C py
238 -3.432815 9 C s 100 -3.412601 4 C pz
155 -3.408720 6 C s 98 -3.039933 4 C px
126 2.861038 5 C s 72 2.423946 3 O s
Vector 283 Occ=0.000000D+00 E= 3.618052D+00
MO Center= 1.7D-01, 9.1D-01, 9.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.903363 5 C s 213 -4.875213 8 C s
275 4.103390 10 N s 130 -3.834847 5 C s
271 3.288823 10 N s 43 -3.103861 2 N s
304 -3.061528 11 O s 188 3.031758 7 C s
372 -2.824026 14 O s 162 -2.739442 6 C pz
Vector 284 Occ=0.000000D+00 E= 3.631527D+00
MO Center= 4.8D-01, 8.3D-01, 4.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.342626 6 C s 368 4.119614 14 O s
215 -3.612411 8 C py 213 -3.512152 8 C s
186 -3.314661 7 C py 130 -2.843730 5 C s
129 -2.702642 5 C pz 126 -2.627882 5 C s
14 -2.507034 1 O s 127 -2.421144 5 C px
Vector 285 Occ=0.000000D+00 E= 3.660028D+00
MO Center= 5.6D-02, 3.0D-01, 3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.744126 4 C dxy 112 -0.741557 4 C dxy
115 0.719867 4 C dyz 109 -0.702520 4 C dyz
227 -0.655187 8 C dxx 232 0.633467 8 C dzz
221 0.593839 8 C dxx 226 -0.567497 8 C dzz
245 0.520180 9 C pz 199 -0.498647 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.667814D+00
MO Center= -2.6D-01, 6.4D-01, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.612626 5 C s 99 -7.044686 4 C py
213 -5.786803 8 C s 245 4.610638 9 C pz
243 4.401459 9 C px 41 3.772833 2 N py
39 -3.742380 2 N s 216 3.159189 8 C pz
98 -2.997916 4 C px 214 2.978910 8 C px
Vector 287 Occ=0.000000D+00 E= 3.683688D+00
MO Center= 1.2D-01, 4.9D-01, 8.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.149783 4 C py 126 -4.961560 5 C s
184 4.718006 7 C s 186 -4.121988 7 C py
215 -3.783418 8 C py 214 -3.279832 8 C px
216 -3.126946 8 C pz 128 2.734117 5 C py
155 2.703180 6 C s 245 -2.421066 9 C pz
Vector 288 Occ=0.000000D+00 E= 3.705820D+00
MO Center= 7.0D-01, 4.6D-01, 7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.175046 7 C s 275 -6.049632 10 N s
213 4.529957 8 C s 97 -3.855674 4 C s
159 3.863516 6 C s 214 -3.812228 8 C px
216 -3.583981 8 C pz 304 3.489713 11 O s
300 -3.446256 11 O s 242 -3.331930 9 C s
Vector 289 Occ=0.000000D+00 E= 3.705869D+00
MO Center= 3.3D-01, 8.6D-01, 2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.785545 7 C s 275 -1.762918 10 N s
213 1.327821 8 C s 216 -1.304541 8 C pz
97 -1.141274 4 C s 159 1.119454 6 C s
304 1.014055 11 O s 300 -1.006613 11 O s
199 0.982775 7 C dxy 242 -0.981963 9 C s
Vector 290 Occ=0.000000D+00 E= 3.717727D+00
MO Center= 3.7D-01, 3.0D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.408921 8 C dxy 231 -1.223452 8 C dyz
222 -1.030025 8 C dxy 225 0.921730 8 C dyz
198 0.677778 7 C dxx 203 -0.632515 7 C dzz
141 -0.455464 5 C dxy 192 -0.450463 7 C dxx
276 -0.445324 10 N px 278 0.439310 10 N pz
Vector 291 Occ=0.000000D+00 E= 3.731078D+00
MO Center= -6.0D-02, 8.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.833023 9 C dxy 260 -0.715255 9 C dyz
251 -0.602740 9 C dxy 116 0.595052 4 C dzz
111 -0.568458 4 C dxx 254 0.527532 9 C dyz
163 0.494420 6 C dxx 110 -0.490975 4 C dzz
168 -0.469249 6 C dzz 98 -0.465631 4 C px
Vector 292 Occ=0.000000D+00 E= 3.758922D+00
MO Center= 5.1D-01, 6.6D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.965981 4 C s 155 13.383644 6 C s
242 -12.743915 9 C s 126 -12.630543 5 C s
184 -12.404213 7 C s 213 11.522971 8 C s
244 -8.235009 9 C py 215 7.418881 8 C py
100 5.044736 4 C pz 98 4.581247 4 C px
Vector 293 Occ=0.000000D+00 E= 3.760936D+00
MO Center= -5.6D-02, 6.3D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.784629 6 C dyz 116 -0.752483 4 C dzz
170 -0.733861 6 C dxy 141 0.726151 5 C dxy
111 0.720983 4 C dxx 257 -0.721174 9 C dxy
231 -0.666821 8 C dyz 127 -0.653194 5 C px
158 -0.628246 6 C pz 144 -0.604612 5 C dyz
Vector 294 Occ=0.000000D+00 E= 3.811651D+00
MO Center= 5.3D-02, 6.2D-01, -2.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.473572 4 C s 126 -7.512020 5 C s
155 5.392655 6 C s 128 4.419330 5 C py
242 -3.176304 9 C s 98 2.939681 4 C px
100 2.927235 4 C pz 186 -2.813005 7 C py
157 -2.571994 6 C py 244 -2.274508 9 C py
Vector 295 Occ=0.000000D+00 E= 3.860896D+00
MO Center= 6.4D-01, 1.3D+00, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.589274 6 C s 184 -14.882230 7 C s
213 10.701205 8 C s 126 -9.082364 5 C s
215 6.792612 8 C py 97 5.781620 4 C s
242 -5.726679 9 C s 187 5.353843 7 C pz
185 5.163214 7 C px 157 -4.461028 6 C py
Vector 296 Occ=0.000000D+00 E= 3.868280D+00
MO Center= 8.9D-02, 4.9D-01, 4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.656256 9 C s 184 -3.493998 7 C s
126 -3.432823 5 C s 399 -3.376883 16 H s
112 -2.676950 4 C dxy 115 -2.639271 4 C dyz
258 2.640607 9 C dxz 99 2.366875 4 C py
41 -2.324968 2 N py 10 2.311628 1 O s
Vector 297 Occ=0.000000D+00 E= 3.872284D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.166199 4 C dxy 115 -0.845938 4 C dyz
199 -0.826990 7 C dxy 202 0.732988 7 C dyz
174 -0.720478 6 C dzz 140 0.693519 5 C dxx
256 -0.622024 9 C dxx 106 -0.601893 4 C dxy
145 -0.587680 5 C dzz 227 -0.584558 8 C dxx
Vector 298 Occ=0.000000D+00 E= 3.902931D+00
MO Center= 1.9D-01, -8.9D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.957361 10 N px 270 -0.899553 10 N pz
264 -0.717656 10 N px 218 -0.688934 8 C px
266 0.674340 10 N pz 220 0.645846 8 C pz
276 0.622616 10 N px 36 -0.617481 2 N px
38 0.579199 2 N pz 278 -0.579750 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.913656D+00
MO Center= 7.8D-02, 6.6D-01, 2.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.307166 9 C s 213 -5.394058 8 C s
155 -4.947875 6 C s 97 -4.310868 4 C s
184 3.533415 7 C s 99 3.195280 4 C py
144 -2.580305 5 C dyz 141 -2.398734 5 C dxy
186 2.353746 7 C py 202 -2.312921 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.928617D+00
MO Center= -8.7D-01, 2.7D-01, -9.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.988288 2 N px 38 -0.927276 2 N pz
32 -0.727486 2 N px 260 0.707452 9 C dyz
257 -0.686925 9 C dxy 34 0.683252 2 N pz
102 -0.658637 4 C px 104 0.622955 4 C pz
100 -0.600126 4 C pz 98 0.596526 4 C px
Vector 301 Occ=0.000000D+00 E= 3.964758D+00
MO Center= 4.0D-01, 5.2D-01, 3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.073130 8 C s 97 -2.476781 4 C s
201 -2.321135 7 C dyy 184 -2.198770 7 C s
43 1.981592 2 N s 122 1.947034 5 C s
142 1.855204 5 C dxz 180 -1.755201 7 C s
258 1.697628 9 C dxz 215 1.634742 8 C py
Vector 302 Occ=0.000000D+00 E= 3.978130D+00
MO Center= 1.8D+00, -1.9D-02, 1.9D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.961626 7 C dxy 202 -0.925840 7 C dyz
324 -0.814034 12 H px 218 -0.791387 8 C px
326 0.767844 12 H pz 220 0.746121 8 C pz
189 0.597370 7 C px 191 -0.570176 7 C pz
327 0.534294 12 H px 231 -0.524727 8 C dyz
Vector 303 Occ=0.000000D+00 E= 4.058459D+00
MO Center= 7.3D-02, 8.2D-01, -1.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.534369 7 C s 213 -3.648200 8 C s
115 -3.221682 4 C dyz 242 2.966395 9 C s
155 -2.897299 6 C s 142 -2.782848 5 C dxz
112 -2.723493 4 C dxy 202 -2.484199 7 C dyz
97 -2.326021 4 C s 114 2.241550 4 C dyy
Vector 304 Occ=0.000000D+00 E= 4.110267D+00
MO Center= -7.1D-01, -1.3D+00, -6.4D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.838035 16 H px 404 -0.786704 16 H pz
405 -0.764318 16 H px 407 0.718197 16 H pz
257 -0.674176 9 C dxy 260 0.668791 9 C dyz
254 -0.587679 9 C dyz 251 0.583273 9 C dxy
218 -0.355108 8 C px 220 0.326427 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.127074D+00
MO Center= -5.5D-01, 2.6D+00, -8.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.857914 15 H px 394 -0.782048 15 H pz
395 -0.742275 15 H px 397 0.677514 15 H pz
135 -0.542553 5 C dxy 144 -0.543631 5 C dyz
213 -0.521855 8 C s 127 0.505781 5 C px
126 0.496135 5 C s 97 -0.489062 4 C s
Vector 306 Occ=0.000000D+00 E= 4.129039D+00
MO Center= -9.0D-02, 4.4D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.421940 8 C s 97 8.328700 4 C s
126 -7.973514 5 C s 155 6.992163 6 C s
184 -6.449111 7 C s 242 -6.235076 9 C s
257 -4.014130 9 C dxy 201 3.909233 7 C dyy
209 -3.766789 8 C s 114 -3.718055 4 C dyy
Vector 307 Occ=0.000000D+00 E= 4.200426D+00
MO Center= 3.5D-01, 4.2D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.042671 9 C s 213 -5.845759 8 C s
216 3.404633 8 C pz 260 -3.287370 9 C dyz
214 3.206763 8 C px 257 -3.222008 9 C dxy
126 -3.091612 5 C s 399 3.106180 16 H s
339 -2.841689 13 O s 122 2.465757 5 C s
Vector 308 Occ=0.000000D+00 E= 4.216934D+00
MO Center= 1.4D-02, 7.6D-02, 7.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.768710 8 C s 184 5.607764 7 C s
231 3.010823 8 C dyz 126 -2.776353 5 C s
186 -2.529216 7 C py 228 2.508340 8 C dxy
113 2.369877 4 C dxz 214 -2.239797 8 C px
216 -2.193377 8 C pz 273 2.079318 10 N py
Vector 309 Occ=0.000000D+00 E= 4.227182D+00
MO Center= 8.4D-02, 1.1D+00, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.960564 9 C s 389 -5.144442 15 H s
97 -4.522695 4 C s 99 4.002686 4 C py
144 -3.969461 5 C dyz 143 3.598657 5 C dyy
141 -3.204584 5 C dxy 122 2.859873 5 C s
126 -2.743918 5 C s 113 -2.492606 4 C dxz
Vector 310 Occ=0.000000D+00 E= 4.302204D+00
MO Center= 4.8D-01, 4.4D-01, 4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.108700 9 C s 399 5.237334 16 H s
238 -5.011825 9 C s 155 -4.763700 6 C s
259 -4.648580 9 C dyy 151 3.326877 6 C s
122 -3.306473 5 C s 97 -2.953272 4 C s
201 -2.853648 7 C dyy 113 2.808092 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.340509D+00
MO Center= 8.7D-02, 9.3D-02, 8.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.612521 8 C s 155 -4.795744 6 C s
271 -2.689230 10 N s 99 2.655491 4 C py
245 -2.236316 9 C pz 126 2.053665 5 C s
243 -1.943229 9 C px 244 1.745895 9 C py
275 -1.750347 10 N s 127 1.660433 5 C px
Vector 312 Occ=0.000000D+00 E= 4.357872D+00
MO Center= -4.5D-01, 1.0D+00, -5.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.899789 4 C s 242 -5.491739 9 C s
184 3.642314 7 C s 155 -3.145780 6 C s
126 -2.769192 5 C s 201 -2.126888 7 C dyy
151 1.690969 6 C s 93 -1.678565 4 C s
128 1.648515 5 C py 180 -1.637356 7 C s
Vector 313 Occ=0.000000D+00 E= 4.384259D+00
MO Center= 1.0D+00, -4.9D-02, 1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.769565 16 H s 238 3.572021 9 C s
259 3.456800 9 C dyy 322 3.146603 12 H s
275 2.885511 10 N s 180 2.864879 7 C s
372 -2.504778 14 O s 304 -2.446482 11 O s
184 -2.273469 7 C s 201 2.195884 7 C dyy
Vector 314 Occ=0.000000D+00 E= 4.403907D+00
MO Center= 3.8D-01, 3.7D-02, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.573404 9 C s 155 3.138553 6 C s
213 -3.123026 8 C s 97 -3.098782 4 C s
99 2.978846 4 C py 186 -2.863749 7 C py
126 -2.307621 5 C s 231 -2.155730 8 C dyz
228 -1.776649 8 C dxy 322 -1.756792 12 H s
Vector 315 Occ=0.000000D+00 E= 4.456874D+00
MO Center= 7.2D-01, 4.9D-01, 7.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.734955 5 C s 97 4.455888 4 C s
155 3.667098 6 C s 114 -2.790613 4 C dyy
184 -2.452126 7 C s 151 -2.006070 6 C s
244 -1.842303 9 C py 113 1.770257 4 C dxz
202 -1.676781 7 C dyz 199 -1.518584 7 C dxy
Vector 316 Occ=0.000000D+00 E= 4.511919D+00
MO Center= 7.4D-01, 3.4D-01, 7.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.588033 4 C s 213 -3.188276 8 C s
368 2.827510 14 O s 114 -2.703353 4 C dyy
159 -2.559717 6 C s 130 2.452101 5 C s
187 -2.175706 7 C pz 185 -2.146969 7 C px
113 2.062856 4 C dxz 128 1.910302 5 C py
Vector 317 Occ=0.000000D+00 E= 4.550928D+00
MO Center= -4.0D-02, -3.6D-02, -3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.517701 5 C s 159 -3.333879 6 C s
155 3.034018 6 C s 101 2.490151 4 C s
133 2.400114 5 C pz 188 -2.361151 7 C s
190 -2.363749 7 C py 131 2.283614 5 C px
103 2.152435 4 C py 304 2.066980 11 O s
Vector 318 Occ=0.000000D+00 E= 4.601989D+00
MO Center= -7.4D-01, 3.8D-01, -8.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.028817 4 C py 215 -4.951328 8 C py
244 4.637865 9 C py 186 -4.365928 7 C py
242 4.232295 9 C s 97 -3.578051 4 C s
245 -3.322953 9 C pz 213 -2.904203 8 C s
243 -2.702168 9 C px 127 2.644200 5 C px
Vector 319 Occ=0.000000D+00 E= 4.633237D+00
MO Center= 2.2D-01, -2.7D-01, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.545322 8 C s 99 5.359034 4 C py
231 -5.256499 8 C dyz 260 -5.101679 9 C dyz
257 -5.035297 9 C dxy 228 -4.923028 8 C dxy
126 -4.260252 5 C s 114 -4.129981 4 C dyy
186 -4.039795 7 C py 245 -4.037772 9 C pz
Vector 320 Occ=0.000000D+00 E= 4.762756D+00
MO Center= 1.1D-01, 3.3D-01, 8.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.309315 7 C s 97 -3.047070 4 C s
126 -2.972749 5 C s 389 2.806119 15 H s
368 -2.525811 14 O s 200 2.358385 7 C dxz
93 2.091584 4 C s 143 -1.864267 5 C dyy
130 -1.832070 5 C s 242 -1.819709 9 C s
Vector 321 Occ=0.000000D+00 E= 4.834206D+00
MO Center= -2.7D-01, -2.3D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.741207 16 H s 259 -4.113042 9 C dyy
242 -3.095746 9 C s 230 2.908522 8 C dyy
257 -2.901013 9 C dxy 238 -2.630227 9 C s
209 2.586398 8 C s 93 2.431420 4 C s
260 -2.304377 9 C dyz 113 2.248341 4 C dxz
Vector 322 Occ=0.000000D+00 E= 4.855734D+00
MO Center= -3.1D-01, 4.1D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.031807 6 C s 242 -3.632124 9 C s
389 -3.343405 15 H s 271 3.072690 10 N s
151 -2.253247 6 C s 39 2.217452 2 N s
143 1.959961 5 C dyy 144 -1.958756 5 C dyz
184 -1.948039 7 C s 238 1.850091 9 C s
Vector 323 Occ=0.000000D+00 E= 4.935065D+00
MO Center= 4.2D-01, -1.3D+00, 5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.829791 10 N dxx 284 -0.785437 10 N dzz
285 -0.782696 10 N dxx 290 0.734238 10 N dzz
283 -0.534690 10 N dyz 289 0.531311 10 N dyz
48 0.511224 2 N dxy 54 -0.476989 2 N dxy
227 0.453549 8 C dxx 51 -0.434045 2 N dyz
Vector 324 Occ=0.000000D+00 E= 4.942398D+00
MO Center= -2.2D-01, -1.7D-01, -2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.828370 2 N s 271 -3.784449 10 N s
213 2.450917 8 C s 273 -1.971065 10 N py
126 -1.797083 5 C s 230 1.621763 8 C dyy
114 -1.365075 4 C dyy 231 -1.350140 8 C dyz
97 -1.341461 4 C s 300 1.341244 11 O s
Vector 325 Occ=0.000000D+00 E= 4.945833D+00
MO Center= -1.1D+00, 2.5D-02, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.215419 2 N dxy 54 -1.175909 2 N dxy
51 -1.118272 2 N dyz 57 1.084325 2 N dyz
112 0.788619 4 C dxy 115 -0.751018 4 C dyz
280 -0.636613 10 N dxy 283 0.638080 10 N dyz
289 -0.570741 10 N dyz 286 0.562248 10 N dxy
Vector 326 Occ=0.000000D+00 E= 4.964654D+00
MO Center= -4.2D-02, -9.1D-01, 4.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.084849 10 N dxy 283 -0.961699 10 N dyz
286 -0.964436 10 N dxy 289 0.857671 10 N dyz
51 -0.563468 2 N dyz 57 0.542034 2 N dyz
228 -0.533938 8 C dxy 48 0.510528 2 N dxy
54 -0.500583 2 N dxy 47 0.490857 2 N dxx
Vector 327 Occ=0.000000D+00 E= 4.974804D+00
MO Center= -9.7D-01, -1.0D-01, -1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.833657 2 N dxx 52 -0.829925 2 N dzz
53 -0.729691 2 N dxx 58 0.725585 2 N dzz
280 -0.567287 10 N dxy 286 0.494447 10 N dxy
283 0.459785 10 N dyz 284 -0.432103 10 N dzz
289 -0.397628 10 N dyz 290 0.393426 10 N dzz
Vector 328 Occ=0.000000D+00 E= 5.104831D+00
MO Center= 9.9D-01, -1.8D+00, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.869027 11 O px 299 -0.815747 11 O pz
293 -0.710052 11 O px 295 0.666812 11 O pz
301 -0.567390 11 O px 336 -0.558224 13 O px
303 0.532768 11 O pz 338 0.522794 13 O pz
332 0.461234 13 O px 334 -0.431852 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.126927D+00
MO Center= -7.9D-01, -4.6D-01, -8.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.641403 3 O px 67 -0.602068 3 O pz
297 -0.603375 11 O px 7 -0.567887 1 O px
299 0.566703 11 O pz 9 0.533179 1 O pz
61 -0.526120 3 O px 63 0.493893 3 O pz
293 0.486008 11 O px 3 0.466778 1 O px
Vector 330 Occ=0.000000D+00 E= 5.130550D+00
MO Center= -1.4D-01, -1.5D+00, 1.4D-05, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.874624 13 O px 338 -0.822112 13 O pz
332 -0.707703 13 O px 334 0.665351 13 O pz
340 -0.628052 13 O px 342 0.591212 13 O pz
276 -0.568621 10 N px 7 -0.526928 1 O px
278 0.529556 10 N pz 9 0.494594 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.140125D+00
MO Center= -2.0D+00, 4.7D-01, -2.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.804561 3 O px 67 -0.758011 3 O pz
7 0.745059 1 O px 44 -0.713945 2 N px
9 -0.699619 1 O pz 46 0.667871 2 N pz
61 -0.649113 3 O px 63 0.611482 3 O pz
3 -0.600547 1 O px 69 -0.595376 3 O px
Vector 332 Occ=0.000000D+00 E= 5.151394D+00
MO Center= -3.0D-01, -5.0D-01, -2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.782632 9 C s 257 2.909667 9 C dxy
231 2.810542 8 C dyz 184 2.749659 7 C s
260 2.752980 9 C dyz 228 2.620478 8 C dxy
155 -2.556113 6 C s 399 -2.381737 16 H s
130 2.322700 5 C s 213 -2.187654 8 C s
Vector 333 Occ=0.000000D+00 E= 5.160234D+00
MO Center= -8.9D-01, 1.4D+00, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.727237 5 C pz 131 2.509682 5 C px
159 -2.496871 6 C s 188 -1.994483 7 C s
101 1.815760 4 C s 72 1.587020 3 O s
130 1.537531 5 C s 99 1.499389 4 C py
14 -1.478319 1 O s 45 1.484053 2 N py
Vector 334 Occ=0.000000D+00 E= 5.177267D+00
MO Center= 1.9D+00, 6.8D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.129856 14 O px 367 -1.065935 14 O pz
189 -0.981186 7 C px 191 0.930340 7 C pz
361 -0.899339 14 O px 363 0.848930 14 O pz
369 -0.845271 14 O px 218 0.832481 8 C px
371 0.796216 14 O pz 220 -0.786463 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.227119D+00
MO Center= -2.0D-01, -1.2D+00, -9.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.527909 13 O s 159 1.968826 6 C s
14 1.931261 1 O s 130 -1.859661 5 C s
184 -1.859148 7 C s 242 -1.832140 9 C s
101 -1.742991 4 C s 45 -1.699450 2 N py
249 1.654386 9 C pz 399 -1.652075 16 H s
Vector 336 Occ=0.000000D+00 E= 5.230495D+00
MO Center= -1.2D+00, 2.4D-01, -1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.525223 6 C s 130 -4.038712 5 C s
101 -3.730449 4 C s 45 -3.644693 2 N py
188 3.528701 7 C s 72 -3.272944 3 O s
131 -3.159924 5 C px 133 -3.078701 5 C pz
132 -2.975829 5 C py 14 2.955366 1 O s
Vector 337 Occ=0.000000D+00 E= 5.243563D+00
MO Center= 1.1D+00, -1.5D+00, 1.3D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.316570 11 O s 275 -3.829966 10 N s
130 2.952266 5 C s 278 -2.753464 10 N pz
276 -2.557177 10 N px 249 -2.164638 9 C pz
188 -2.085602 7 C s 101 2.064080 4 C s
162 1.992735 6 C pz 190 -1.937642 7 C py
Vector 338 Occ=0.000000D+00 E= 5.247593D+00
MO Center= -1.2D+00, -1.6D-01, -1.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.847833 2 N s 275 -3.374427 10 N s
72 -2.290526 3 O s 343 2.236755 13 O s
14 -2.031402 1 O s 113 1.716725 4 C dxz
219 -1.612895 8 C py 277 1.335954 10 N py
104 1.261655 4 C pz 39 -1.236799 2 N s
Vector 339 Occ=0.000000D+00 E= 5.334092D+00
MO Center= 2.0D-01, 5.7D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.075927 10 N s 182 -2.304679 7 C py
95 2.005398 4 C py 186 -1.768188 7 C py
154 1.653778 6 C pz 115 1.613241 4 C dyz
39 -1.561063 2 N s 184 -1.564649 7 C s
202 1.563373 7 C dyz 125 1.528626 5 C pz
Vector 340 Occ=0.000000D+00 E= 5.375085D+00
MO Center= -6.1D-01, -9.3D-03, -6.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.372700 2 N s 242 -6.376522 9 C s
271 5.586157 10 N s 126 -5.491962 5 C s
155 4.537545 6 C s 184 -4.300566 7 C s
114 -4.018145 4 C dyy 97 3.856828 4 C s
213 3.291645 8 C s 93 -3.171716 4 C s
Vector 341 Occ=0.000000D+00 E= 5.500452D+00
MO Center= -2.3D-01, -5.1D-01, -2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.542368 10 N s 39 -7.538874 2 N s
215 4.857972 8 C py 184 -2.910390 7 C s
126 2.695471 5 C s 98 -2.632026 4 C px
100 -2.605902 4 C pz 209 -2.348101 8 C s
267 -2.296914 10 N s 93 2.140547 4 C s
Vector 342 Occ=0.000000D+00 E= 5.598919D+00
MO Center= 4.8D-01, -1.2D+00, 6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.621410 10 N dyz 215 2.450257 8 C py
286 -2.442073 10 N dxy 184 -1.930810 7 C s
273 1.794802 10 N py 230 -1.690133 8 C dyy
229 1.672715 8 C dxz 213 1.442726 8 C s
271 1.301309 10 N s 114 1.217541 4 C dyy
Vector 343 Occ=0.000000D+00 E= 5.640570D+00
MO Center= -7.6D-01, 1.2D-01, -8.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.298439 4 C dyz 126 1.996337 5 C s
112 1.870409 4 C dxy 230 -1.872908 8 C dyy
184 -1.773006 7 C s 97 -1.670970 4 C s
242 1.677050 9 C s 42 -1.638350 2 N pz
113 1.564727 4 C dxz 229 1.555870 8 C dxz
Vector 344 Occ=0.000000D+00 E= 5.678541D+00
MO Center= -5.0D-01, -7.7D-01, -4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.401271 8 C py 273 1.961879 10 N py
228 1.721597 8 C dxy 231 1.722477 8 C dyz
57 -1.710607 2 N dyz 287 -1.688556 10 N dxz
112 -1.652741 4 C dxy 288 1.564631 10 N dyy
115 -1.508315 4 C dyz 100 -1.406298 4 C pz
Vector 345 Occ=0.000000D+00 E= 5.772773D+00
MO Center= -5.9D-01, -1.3D-01, -6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.986839 4 C dyz 112 3.859613 4 C dxy
242 -3.423184 9 C s 57 2.969158 2 N dyz
54 2.812620 2 N dxy 259 2.781695 9 C dyy
238 2.674070 9 C s 228 2.646497 8 C dxy
231 2.634678 8 C dyz 257 2.635491 9 C dxy
Vector 346 Occ=0.000000D+00 E= 5.946481D+00
MO Center= 1.6D+00, 2.7D-01, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.489030 6 C s 186 -2.406050 7 C py
229 2.185641 8 C dxz 130 -1.975852 5 C s
216 -1.858401 8 C pz 214 -1.799653 8 C px
228 -1.733987 8 C dxy 322 1.657510 12 H s
231 -1.639083 8 C dyz 159 1.494353 6 C s
Vector 347 Occ=0.000000D+00 E= 6.272305D+00
MO Center= 1.5D+00, -2.6D-01, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.230622 8 C s 271 1.959493 10 N s
215 1.495375 8 C py 200 -1.414695 7 C dxz
267 -1.209179 10 N s 184 -1.193297 7 C s
130 1.133160 5 C s 367 -1.038061 14 O pz
155 0.941636 6 C s 201 0.936028 7 C dyy
Vector 348 Occ=0.000000D+00 E= 6.389331D+00
MO Center= 9.7D-01, -9.3D-01, 1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -2.606403 8 C dyz 201 2.510917 7 C dyy
228 -2.426363 8 C dxy 155 2.075321 6 C s
229 -1.764872 8 C dxz 184 -1.680081 7 C s
242 -1.661455 9 C s 97 1.607086 4 C s
287 1.408383 10 N dxz 213 1.395817 8 C s
Vector 349 Occ=0.000000D+00 E= 6.407658D+00
MO Center= -1.4D+00, 5.5D-01, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.200279 4 C dyy 213 -2.561985 8 C s
155 -2.254322 6 C s 56 -2.155291 2 N dyy
184 2.144556 7 C s 126 2.101905 5 C s
201 -2.050556 7 C dyy 122 -1.997395 5 C s
238 -1.974697 9 C s 231 1.788503 8 C dyz
Vector 350 Occ=0.000000D+00 E= 6.501732D+00
MO Center= 2.0D-01, -1.6D+00, 3.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.602323 7 C s 337 1.373912 13 O py
343 1.308335 13 O s 269 1.285966 10 N py
214 -1.260744 8 C px 216 -1.227559 8 C pz
268 1.195337 10 N px 215 -1.177789 8 C py
186 -1.168687 7 C py 37 -1.153008 2 N py
Vector 351 Occ=0.000000D+00 E= 6.525250D+00
MO Center= -1.4D+00, -8.9D-02, -1.5D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.190368 2 N py 99 -1.821293 4 C py
242 -1.699979 9 C s 41 1.568717 2 N py
57 -1.440657 2 N dyz 54 -1.377906 2 N dxy
14 -1.298634 1 O s 66 1.287128 3 O py
72 1.254097 3 O s 238 -1.241291 9 C s
Vector 352 Occ=0.000000D+00 E= 6.841441D+00
MO Center= 6.8D-01, -2.5D+00, 9.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.800192 13 O dzz 347 0.749607 13 O dxx
348 -0.635457 13 O dxy 312 -0.497176 11 O dyz
309 0.493936 11 O dxy 351 0.458749 13 O dyz
358 0.392183 13 O dzz 353 -0.366868 13 O dxx
354 0.317946 13 O dxy 315 -0.237600 11 O dxy
Vector 353 Occ=0.000000D+00 E= 6.847535D+00
MO Center= -2.2D+00, 7.2D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.688268 1 O dyz 77 -0.654212 3 O dxy
19 -0.624284 1 O dxy 18 -0.595188 1 O dxx
23 0.534080 1 O dzz 80 0.530241 3 O dyz
81 -0.496395 3 O dzz 76 0.441039 3 O dxx
28 -0.321213 1 O dyz 83 0.298858 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.856797D+00
MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.110748 11 O dxy 312 -1.036163 11 O dyz
315 -0.563657 11 O dxy 318 0.528968 11 O dyz
377 0.477582 14 O dxy 348 0.461233 13 O dxy
380 -0.452721 14 O dyz 351 -0.388720 13 O dyz
352 0.264365 13 O dzz 383 -0.242661 14 O dxy
Vector 355 Occ=0.000000D+00 E= 6.862623D+00
MO Center= -1.8D+00, 2.4D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.663142 3 O dzz 76 -0.631414 3 O dxx
18 -0.589850 1 O dxx 23 0.566667 1 O dzz
77 0.408876 3 O dxy 309 0.406804 11 O dxy
312 -0.379638 11 O dyz 87 -0.329349 3 O dzz
82 0.311030 3 O dxx 22 0.296651 1 O dyz
Vector 356 Occ=0.000000D+00 E= 6.949068D+00
MO Center= -1.8D+00, 5.0D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.486699 2 N s 97 -2.026665 4 C s
20 -1.326684 1 O dxz 213 -1.318148 8 C s
155 -1.247765 6 C s 242 0.876417 9 C s
275 0.865000 10 N s 78 -0.856460 3 O dxz
399 -0.798387 16 H s 126 0.767875 5 C s
Vector 357 Occ=0.000000D+00 E= 6.954087D+00
MO Center= -3.4D-01, -2.1D+00, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 -1.355863 13 O dxz 275 1.272590 10 N s
97 -1.145130 4 C s 242 1.145927 9 C s
215 0.941609 8 C py 78 0.906021 3 O dxz
100 -0.903261 4 C pz 43 -0.897017 2 N s
126 0.844205 5 C s 98 -0.800089 4 C px
Vector 358 Occ=0.000000D+00 E= 6.985758D+00
MO Center= -1.7D+00, 3.4D-02, -1.9D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.050585 9 C s 213 -3.231559 8 C s
99 2.557317 4 C py 97 -2.381421 4 C s
41 -1.940007 2 N py 244 1.731400 9 C py
216 1.637347 8 C pz 214 1.538965 8 C px
10 1.182810 1 O s 78 -1.127504 3 O dxz
Vector 359 Occ=0.000000D+00 E= 7.016871D+00
MO Center= 1.3D+00, -2.0D+00, 1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.848945 13 O dxy 351 -0.830484 13 O dyz
308 0.716670 11 O dxx 313 -0.717368 11 O dzz
354 -0.581027 13 O dxy 357 0.569267 13 O dyz
319 0.492884 11 O dzz 314 -0.490431 11 O dxx
377 -0.434698 14 O dxy 380 0.410375 14 O dyz
Vector 360 Occ=0.000000D+00 E= 7.040291D+00
MO Center= -2.2D+00, 6.6D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.837379 1 O dxy 80 -0.751377 3 O dyz
77 0.713341 3 O dxy 22 -0.702798 1 O dyz
25 -0.597779 1 O dxy 54 -0.566564 2 N dxy
86 0.537129 3 O dyz 57 0.530128 2 N dyz
83 -0.511779 3 O dxy 28 0.503335 1 O dyz
Vector 361 Occ=0.000000D+00 E= 7.057363D+00
MO Center= 1.2D+00, -1.9D+00, 1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 0.702375 13 O dyz 313 -0.663575 11 O dzz
348 -0.665758 13 O dxy 308 0.657952 11 O dxx
377 0.479166 14 O dxy 380 -0.471060 14 O dyz
347 -0.463008 13 O dxx 357 -0.464147 13 O dyz
314 -0.450729 11 O dxx 319 0.452053 11 O dzz
Vector 362 Occ=0.000000D+00 E= 7.069802D+00
MO Center= 1.9D+00, 3.9D-01, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.900436 14 O dxx 381 -0.855395 14 O dzz
382 -0.592232 14 O dxx 387 0.563250 14 O dzz
380 -0.548926 14 O dyz 377 0.412297 14 O dxy
386 0.348150 14 O dyz 203 0.345752 7 C dzz
198 -0.332486 7 C dxx 351 -0.299222 13 O dyz
Vector 363 Occ=0.000000D+00 E= 7.078223D+00
MO Center= -2.2D+00, 5.3D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.976203 3 O dxy 19 0.958913 1 O dxy
80 0.960616 3 O dyz 22 -0.862145 1 O dyz
83 0.668334 3 O dxy 25 -0.654172 1 O dxy
86 -0.657380 3 O dyz 28 0.588537 1 O dyz
40 -0.388661 2 N px 42 0.365026 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.087055D+00
MO Center= 1.8D+00, -3.0D-02, 1.9D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.085162 14 O dxy 380 -0.938551 14 O dyz
383 -0.713012 14 O dxy 386 0.615742 14 O dyz
309 -0.531265 11 O dxy 381 0.508351 14 O dzz
312 0.496590 11 O dyz 351 -0.435758 13 O dyz
348 0.432547 13 O dxy 376 -0.412433 14 O dxx
Vector 365 Occ=0.000000D+00 E= 7.154641D+00
MO Center= 1.0D+00, -1.3D+00, 1.2D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.916222 9 C s 155 -2.048252 6 C s
97 -2.005520 4 C s 126 1.380792 5 C s
186 1.267782 7 C py 216 1.120920 8 C pz
214 1.067605 8 C px 300 -1.068431 11 O s
275 -1.059413 10 N s 231 0.934062 8 C dyz
Vector 366 Occ=0.000000D+00 E= 7.179284D+00
MO Center= -1.6D+00, 3.7D-01, -1.8D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.020233 9 C s 126 1.491431 5 C s
97 -1.383348 4 C s 213 -1.239336 8 C s
41 1.102652 2 N py 216 1.076660 8 C pz
155 -1.067025 6 C s 214 0.994356 8 C px
186 0.837594 7 C py 243 0.785228 9 C px
Vector 367 Occ=0.000000D+00 E= 7.192385D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.366526 7 C s 215 -1.153418 8 C py
271 -1.139399 10 N s 97 -0.898467 4 C s
274 0.896361 10 N pz 309 -0.896193 11 O dxy
272 0.870847 10 N px 339 0.824361 13 O s
310 -0.806957 11 O dxz 312 -0.792937 11 O dyz
Vector 368 Occ=0.000000D+00 E= 7.299010D+00
MO Center= -7.6D-02, -9.5D-01, 9.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.181732 10 N s 242 -1.988720 9 C s
215 1.928310 8 C py 39 1.821960 2 N s
184 -1.775350 7 C s 275 1.685282 10 N s
273 1.535415 10 N py 126 -1.442096 5 C s
155 1.383842 6 C s 100 1.354609 4 C pz
Vector 369 Occ=0.000000D+00 E= 7.339932D+00
MO Center= -8.8D-01, -4.0D-01, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.362724 2 N s 271 -3.672163 10 N s
215 -3.155324 8 C py 126 -2.407291 5 C s
98 2.226915 4 C px 100 2.226580 4 C pz
213 1.969114 8 C s 43 1.874061 2 N s
42 1.743252 2 N pz 245 -1.687474 9 C pz
Vector 370 Occ=0.000000D+00 E= 7.457885D+00
MO Center= 1.4D+00, -4.5D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.944483 14 O s 271 -3.714678 10 N s
155 -3.216718 6 C s 339 1.958067 13 O s
187 -1.928685 7 C pz 321 -1.805100 12 H s
370 -1.750669 14 O py 186 1.685922 7 C py
185 -1.666607 7 C px 300 1.606771 11 O s
Vector 371 Occ=0.000000D+00 E= 7.494192D+00
MO Center= 1.4D+00, -9.1D-01, 1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.667243 14 O s 300 -2.706632 11 O s
187 -2.296691 7 C pz 215 -2.249080 8 C py
275 -2.148617 10 N s 185 -2.115573 7 C px
155 -2.100384 6 C s 273 -2.082245 10 N py
242 1.978223 9 C s 180 -1.946478 7 C s
Vector 372 Occ=0.000000D+00 E= 7.511540D+00
MO Center= -1.8D+00, 5.5D-01, -2.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.034379 3 O s 10 2.834006 1 O s
43 2.720114 2 N s 368 -2.560892 14 O s
242 -2.536281 9 C s 155 1.662561 6 C s
70 1.609508 3 O py 35 -1.583690 2 N s
159 -1.528979 6 C s 12 -1.519857 1 O py
Vector 373 Occ=0.000000D+00 E= 7.538098D+00
MO Center= 5.6D-01, -9.4D-01, 6.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.788645 11 O s 339 -3.145679 13 O s
214 2.686470 8 C px 216 2.683370 8 C pz
68 2.489962 3 O s 41 2.431101 2 N py
272 -2.386858 10 N px 10 -2.369679 1 O s
274 -2.370173 10 N pz 99 -2.249641 4 C py
Vector 374 Occ=0.000000D+00 E= 7.566872D+00
MO Center= -1.2D+00, -1.6D-03, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.267734 9 C s 41 -4.723777 2 N py
10 4.469667 1 O s 68 -4.376004 3 O s
99 4.140863 4 C py 300 2.734473 11 O s
126 -2.535429 5 C s 339 -2.362347 13 O s
216 1.996082 8 C pz 214 1.892249 8 C px
Vector 375 Occ=0.000000D+00 E= 7.616067D+00
MO Center= 1.5D+00, -6.4D-01, 1.7D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.443678 13 O s 242 -3.545455 9 C s
300 -2.990856 11 O s 216 -2.912970 8 C pz
214 -2.842044 8 C px 273 2.630112 10 N py
186 -2.521036 7 C py 184 2.404954 7 C s
272 2.170342 10 N px 275 2.158362 10 N s
Vector 376 Occ=0.000000D+00 E= 7.700563D+00
MO Center= 2.0D+00, 4.6D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.542032 8 C py 321 -2.267703 12 H s
372 -2.238633 14 O s 186 2.107652 7 C py
328 -1.778810 12 H py 275 1.628991 10 N s
213 1.600264 8 C s 185 1.451170 7 C px
386 -1.394172 14 O dyz 370 -1.367456 14 O py
Vector 377 Occ=0.000000D+00 E= 8.740437D+00
MO Center= 1.3D-02, 5.7D-01, -4.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.773391 9 C s 97 3.711919 4 C s
122 3.227307 5 C s 213 3.214326 8 C s
43 -2.922769 2 N s 93 2.716453 4 C s
151 2.540853 6 C s 180 2.455048 7 C s
209 2.450541 8 C s 242 2.256731 9 C s
Vector 378 Occ=0.000000D+00 E= 8.824878D+00
MO Center= 2.3D-01, 8.3D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.529925 6 C s 238 -3.967372 9 C s
184 3.345623 7 C s 213 -3.202838 8 C s
126 3.069006 5 C s 97 -2.710278 4 C s
122 2.152319 5 C s 180 2.010154 7 C s
163 -1.733653 6 C dxx 166 -1.728160 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.865639D+00
MO Center= 2.8D-01, 5.5D-01, 2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.012084 8 C s 209 3.673196 8 C s
97 -3.579543 4 C s 180 3.529569 7 C s
184 3.154677 7 C s 122 -3.102616 5 C s
93 -2.877562 4 C s 275 -2.731867 10 N s
43 2.426079 2 N s 221 -1.806553 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.043924D+00
MO Center= 7.2D-02, 7.3D-01, 7.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.382378 4 C s 184 5.084377 7 C s
155 -4.316379 6 C s 242 -3.879562 9 C s
93 3.316317 4 C s 151 -2.967652 6 C s
180 2.808935 7 C s 238 -2.465605 9 C s
43 -2.181032 2 N s 116 -2.003673 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.055789D+00
MO Center= 2.0D-01, 5.3D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.375098 8 C s 126 4.718266 5 C s
242 -4.420687 9 C s 184 -3.864367 7 C s
122 3.355960 5 C s 159 3.084605 6 C s
209 3.093877 8 C s 130 -2.485748 5 C s
275 -2.428258 10 N s 188 2.384287 7 C s
Vector 382 Occ=0.000000D+00 E= 9.187216D+00
MO Center= 1.2D-01, 1.0D+00, 3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.732795 6 C s 97 7.042681 4 C s
126 -7.058262 5 C s 242 -6.751631 9 C s
184 -6.374106 7 C s 213 6.178331 8 C s
151 3.076952 6 C s 122 -2.469158 5 C s
238 -2.330375 9 C s 130 2.150794 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282456D+01
MO Center= -4.9D-01, -5.2D-01, -4.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.383213 2 N s 271 -5.160048 10 N s
35 4.913514 2 N s 267 -4.652232 10 N s
47 -2.348545 2 N dxx 52 -2.348220 2 N dzz
50 -2.323765 2 N dyy 279 2.229716 10 N dxx
282 2.233041 10 N dyy 284 2.229663 10 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284280D+01
MO Center= -3.5D-01, -6.4D-01, -3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.557907 10 N s 39 5.070504 2 N s
267 4.832821 10 N s 35 4.665121 2 N s
279 -2.342661 10 N dxx 282 -2.339136 10 N dyy
284 -2.342587 10 N dzz 47 -2.237165 2 N dxx
52 -2.236812 2 N dzz 50 -2.218326 2 N dyy
Vector 385 Occ=0.000000D+00 E= 1.789305D+01
MO Center= 1.4D+00, -1.6D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.377502 10 N s 296 5.172880 11 O s
300 4.920831 11 O s 304 -4.478733 11 O s
335 4.219841 13 O s 339 3.941797 13 O s
364 -3.489902 14 O s 159 -3.353745 6 C s
368 -3.153183 14 O s 343 -2.931457 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794203D+01
MO Center= -1.5D+00, 5.5D-01, -1.7D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.967334 2 N s 64 4.909758 3 O s
68 4.844087 3 O s 6 4.788537 1 O s
10 4.533343 1 O s 159 4.394049 6 C s
14 -4.298031 1 O s 72 -4.231642 3 O s
130 -3.883137 5 C s 133 -3.420981 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.795907D+01
MO Center= 1.0D+00, -4.9D-02, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.764240 14 O s 368 5.639759 14 O s
275 4.463644 10 N s 43 3.528309 2 N s
339 3.391515 13 O s 335 3.362048 13 O s
343 -3.206182 13 O s 376 -2.558092 14 O dxx
381 -2.556996 14 O dzz 379 -2.542240 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812596D+01
MO Center= -2.0D+00, 3.8D-01, -2.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.179535 1 O s 72 -7.019277 3 O s
68 5.820742 3 O s 10 -5.785659 1 O s
45 -5.642807 2 N py 6 -5.016664 1 O s
64 5.024676 3 O s 343 -2.275363 13 O s
18 2.263325 1 O dxx 21 2.264847 1 O dyy
Vector 389 Occ=0.000000D+00 E= 1.814891D+01
MO Center= 9.7D-01, -2.0D+00, 1.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.872724 11 O s 343 -7.177615 13 O s
300 -6.276762 11 O s 339 5.826993 13 O s
296 -4.967405 11 O s 335 4.721557 13 O s
276 -3.957299 10 N px 278 -3.958916 10 N pz
277 -2.668040 10 N py 130 2.518309 5 C s
Vector 390 Occ=0.000000D+00 E= 3.499663D+01
MO Center= 2.7D-01, 1.2D+00, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.970686 6 C s 151 4.413615 6 C s
147 -3.105361 6 C s 242 2.976026 9 C s
213 2.953007 8 C s 97 2.817233 4 C s
122 2.830905 5 C s 238 2.708709 9 C s
43 -2.626899 2 N s 130 2.589625 5 C s
Vector 391 Occ=0.000000D+00 E= 3.590889D+01
MO Center= 1.6D-02, 1.1D+00, -8.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.725865 5 C s 155 -5.243704 6 C s
213 4.599258 8 C s 122 4.162412 5 C s
159 3.908086 6 C s 242 -3.416524 9 C s
118 -3.068668 5 C s 130 -3.027225 5 C s
188 2.930651 7 C s 275 -2.542378 10 N s
Vector 392 Occ=0.000000D+00 E= 3.605810D+01
MO Center= 3.8D-01, 9.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.539471 4 C s 184 5.374390 7 C s
126 -5.026110 5 C s 180 3.902745 7 C s
122 -3.054617 5 C s 176 -3.052388 7 C s
118 2.560412 5 C s 213 2.249905 8 C s
209 2.216562 8 C s 198 -2.122271 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.624784D+01
MO Center= 3.9D-01, 2.8D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.678437 8 C s 184 6.390752 7 C s
238 -4.567674 9 C s 97 -3.604684 4 C s
151 3.236181 6 C s 180 3.031366 7 C s
176 -2.686994 7 C s 234 2.430985 9 C s
201 -2.236226 7 C dyy 203 -2.054559 7 C dzz
Vector 394 Occ=0.000000D+00 E= 3.635065D+01
MO Center= -2.7D-01, 2.2D-01, -3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.493644 4 C s 213 -5.872335 8 C s
93 4.394237 4 C s 43 -3.849068 2 N s
89 -3.650392 4 C s 209 -3.504246 8 C s
205 2.830290 8 C s 116 -2.752712 4 C dzz
111 -2.737685 4 C dxx 114 -2.713970 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.664039D+01
MO Center= 1.2D-01, 4.0D-01, 9.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.543893 7 C s 242 5.419302 9 C s
213 -5.253254 8 C s 238 4.702713 9 C s
155 -4.394597 6 C s 97 -3.867370 4 C s
126 3.831107 5 C s 151 -3.288605 6 C s
234 -2.934002 9 C s 180 2.388296 7 C s
Vector 396 Occ=0.000000D+00 E= 5.102621D+01
MO Center= -7.2D-01, -3.3D-01, -7.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.514743 2 N s 271 -5.114010 10 N s
35 4.235837 2 N s 31 -3.499133 2 N s
267 -3.415512 10 N s 263 2.823422 10 N s
53 -2.171472 2 N dxx 58 -2.169894 2 N dzz
30 2.060941 2 N s 47 -2.058601 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.123736D+01
MO Center= -1.3D-01, -8.4D-01, -5.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.694542 10 N s 39 5.350340 2 N s
267 4.195132 10 N s 263 -3.514916 10 N s
35 3.408184 2 N s 31 -2.833997 2 N s
285 -2.222791 10 N dxx 290 -2.225485 10 N dzz
288 -2.202928 10 N dyy 262 2.064421 10 N s
Vector 398 Occ=0.000000D+00 E= 6.763165D+01
MO Center= 1.2D+00, -1.8D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.626855 10 N s 300 5.017347 11 O s
304 -4.840952 11 O s 339 4.428507 13 O s
159 -4.232271 6 C s 343 -3.697674 13 O s
296 3.559282 11 O s 335 3.200080 13 O s
292 -2.994630 11 O s 331 -2.685628 13 O s
Vector 399 Occ=0.000000D+00 E= 6.777312D+01
MO Center= -1.8D+00, 6.1D-01, -2.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.340117 2 N s 68 5.088091 3 O s
10 4.876712 1 O s 14 -4.893752 1 O s
72 -4.864352 3 O s 159 4.718520 6 C s
130 -4.557202 5 C s 133 -3.869418 5 C pz
131 -3.757373 5 C px 101 -3.679818 4 C s
Vector 400 Occ=0.000000D+00 E= 6.788581D+01
MO Center= 1.4D+00, 1.1D-01, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.406953 14 O s 364 4.421974 14 O s
275 4.386966 10 N s 360 -3.756215 14 O s
343 -3.586585 13 O s 339 3.295397 13 O s
43 2.559735 2 N s 359 2.330041 14 O s
382 -2.281889 14 O dxx 385 -2.279353 14 O dyy
Vector 401 Occ=0.000000D+00 E= 6.842593D+01
MO Center= -2.1D+00, 4.9D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.336878 1 O s 72 -8.147400 3 O s
45 -6.676324 2 N py 68 6.172253 3 O s
10 -6.141451 1 O s 6 -3.555939 1 O s
64 3.553636 3 O s 2 3.074413 1 O s
60 -3.078118 3 O s 24 1.958273 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.862445D+01
MO Center= 1.2D+00, -2.0D+00, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.235541 11 O s 343 -8.201816 13 O s
300 -6.873963 11 O s 339 6.110864 13 O s
276 -4.636144 10 N px 278 -4.639381 10 N pz
296 -3.568020 11 O s 335 3.233077 13 O s
292 3.173735 11 O s 130 3.154088 5 C s
center of mass
--------------
x = -0.01824817 y = -0.07106496 z = -0.01265631
moments of inertia (a.u.)
------------------
3067.180586975831 421.689505890329 -1465.231753638013
421.689505890329 2954.350811411297 587.761605551148
-1465.231753638013 587.761605551148 2792.408376899622
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.138545 0.412263 0.412263 -0.963071
1 0 1 0 -1.277763 2.088329 2.088329 -5.454420
1 0 0 1 -0.025079 0.240259 0.240259 -0.505597
2 2 0 0 -69.209148 -374.790068 -374.790068 680.370987
2 1 1 0 -1.311712 105.551895 105.551895 -212.415502
2 1 0 1 -14.259046 -379.075550 -379.075550 743.892053
2 0 2 0 -80.102216 -412.296997 -412.296997 744.491777
2 0 1 1 0.943550 149.108518 149.108518 -297.273485
2 0 0 2 -70.949302 -445.264277 -445.264277 819.579252
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078350 3.211054 -4.646177 -0.000011 0.000046 -0.000007
2 N -3.395186 1.182431 -3.724994 0.000104 0.000145 0.000112
3 O -4.245567 -0.876030 -4.432113 -0.000086 -0.000204 -0.000082
4 C -1.504914 1.234786 -1.719112 0.000028 0.000170 -0.000012
5 C -0.482745 3.559078 -0.851503 -0.000044 -0.000192 -0.000031
6 C 1.316559 3.739212 1.044337 0.000076 0.000056 0.000080
7 C 2.072200 1.402000 2.069048 -0.000061 -0.000039 -0.000074
8 C 1.059980 -0.964162 1.221670 0.000016 0.000221 0.000025
9 C -0.751627 -1.031229 -0.699788 0.000016 -0.000123 0.000037
10 N 1.811951 -3.373374 2.251709 0.000061 0.000095 0.000042
11 O 3.433884 -3.420662 3.982412 0.000006 0.000012 0.000010
12 H 4.130550 -0.317052 4.417833 -0.000047 0.000076 -0.000063
13 O 0.871766 -5.338422 1.437566 -0.000080 -0.000222 -0.000070
14 O 3.823550 1.438109 3.922080 0.000029 -0.000057 0.000045
15 H -1.194097 5.248478 -1.765268 0.000011 0.000017 0.000002
16 H -1.515857 -2.799750 -1.343222 -0.000018 -0.000002 -0.000015
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 80.64 |
----------------------------------------
| WALL | 0.04 | 80.76 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -716.12703957 -1.7D-06 0.00024 0.00006 0.00078 0.00202 8809.1
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23318 0.00004
2 Stretch 2 3 1.23656 0.00024
3 Stretch 2 4 1.45879 -0.00002
4 Stretch 4 5 1.41992 -0.00009
5 Stretch 4 9 1.37396 0.00003
6 Stretch 5 6 1.38642 0.00005
7 Stretch 5 15 1.08385 0.00001
8 Stretch 6 7 1.40841 -0.00005
9 Stretch 7 8 1.43380 -0.00009
10 Stretch 7 14 1.34938 0.00005
11 Stretch 8 9 1.39791 -0.00004
12 Stretch 8 10 1.44251 -0.00002
13 Stretch 9 16 1.07486 0.00001
14 Stretch 10 11 1.25541 -0.00007
15 Stretch 10 13 1.23063 0.00024
16 Stretch 11 12 1.69893 0.00006
17 Bend 1 2 3 122.72038 0.00000
18 Bend 1 2 4 118.17181 -0.00001
19 Bend 2 4 5 120.85971 0.00001
20 Bend 2 4 9 117.90647 -0.00000
21 Bend 3 2 4 119.10781 0.00001
22 Bend 4 5 6 123.72111 0.00003
23 Bend 4 5 15 115.97142 -0.00001
24 Bend 4 9 8 117.53974 -0.00006
25 Bend 4 9 16 121.76031 0.00002
26 Bend 5 4 9 121.23379 -0.00001
27 Bend 5 6 7 114.40653 -0.00006
28 Bend 6 5 15 120.30746 -0.00002
29 Bend 6 7 8 122.71117 0.00003
30 Bend 6 7 14 117.53875 0.00002
31 Bend 7 8 9 120.38753 0.00007
32 Bend 7 8 10 123.40732 -0.00012
33 Bend 8 7 14 119.75007 -0.00005
34 Bend 8 9 16 120.69994 0.00004
35 Bend 8 10 11 118.80778 -0.00020
36 Bend 8 10 13 120.19818 0.00012
37 Bend 9 8 10 116.20511 0.00005
38 Bend 10 11 12 103.18081 -0.00016
39 Bend 11 10 13 120.99404 0.00008
40 Torsion 1 2 4 5 0.05052 -0.00000
41 Torsion 1 2 4 9 179.98649 -0.00000
42 Torsion 2 4 5 6 -179.97859 -0.00000
43 Torsion 2 4 5 15 0.05703 -0.00000
44 Torsion 2 4 9 8 -179.98868 0.00000
45 Torsion 2 4 9 16 0.01213 0.00000
46 Torsion 3 2 4 5 -179.94476 -0.00000
47 Torsion 3 2 4 9 -0.00879 -0.00000
48 Torsion 4 5 6 7 -0.01840 0.00000
49 Torsion 4 9 8 7 -0.04217 0.00000
50 Torsion 4 9 8 10 -179.97375 0.00000
51 Torsion 5 4 9 8 -0.05297 -0.00000
52 Torsion 5 4 9 16 179.94784 -0.00000
53 Torsion 5 6 7 8 -0.07974 -0.00000
54 Torsion 5 6 7 14 179.90529 0.00000
55 Torsion 6 5 4 9 0.08760 -0.00000
56 Torsion 6 7 8 9 0.11389 -0.00000
57 Torsion 6 7 8 10 -179.95966 -0.00000
58 Torsion 7 6 5 15 179.94451 0.00000
59 Torsion 7 8 9 16 179.95703 0.00000
60 Torsion 7 8 10 11 0.07413 0.00000
61 Torsion 7 8 10 13 -179.90833 0.00000
62 Torsion 8 10 11 12 -0.12628 -0.00000
63 Torsion 9 4 5 15 -179.87679 -0.00000
64 Torsion 9 8 7 14 -179.87081 -0.00000
65 Torsion 9 8 10 11 -179.99659 -0.00000
66 Torsion 9 8 10 13 0.02096 -0.00000
67 Torsion 10 8 7 14 0.05564 -0.00000
68 Torsion 10 8 9 16 0.02546 0.00000
69 Torsion 12 11 10 13 179.85603 -0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24858E-07
Largest S eigenvalue : 8.84775E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.25D-07 1.24D-06 1.89D-06 5.44D-06 8.85D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 8816.0
Time prior to 1st pass: 8816.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1270396197 -1.48D+03 9.08D-06 1.69D-06 8849.3
d= 0,ls=0.0,diis 2 -716.1270397882 -1.69D-07 1.62D-06 1.92D-07 8882.8
Total DFT energy = -716.127039788230
One electron energy = -2505.366663375160
Coulomb energy = 1116.876900769911
Exchange-Corr. energy = -90.541869267953
Nuclear repulsion energy = 762.904592084972
Numeric. integr. density = 93.999976206811
Total iterative time = 66.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905755D+01
MO Center= 1.8D+00, -1.8D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552702 11 O s 292 0.463225 11 O s
304 -0.058521 11 O s 300 0.047097 11 O s
275 0.036546 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905457D+01
MO Center= 4.6D-01, -2.8D+00, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552695 13 O s 331 0.463244 13 O s
343 -0.054921 13 O s 339 0.045490 13 O s
275 0.036983 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904306D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552692 1 O s 2 0.463247 1 O s
14 -0.056540 1 O s 10 0.044444 1 O s
43 0.041231 2 N s 45 0.028912 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904137D+01
MO Center= -2.2D+00, -4.6D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552693 3 O s 60 0.463246 3 O s
72 -0.055684 3 O s 68 0.044965 3 O s
43 0.041211 2 N s 45 -0.028162 2 N py
159 0.025770 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903447D+01
MO Center= 2.0D+00, 7.6D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552703 14 O s 360 0.463220 14 O s
368 0.040729 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444724D+01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559276 10 N s 263 0.457671 10 N s
271 0.049885 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443478D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559271 2 N s 31 0.457687 2 N s
39 0.050971 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013303D+01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565250 7 C s 176 0.452790 7 C s
184 0.055595 7 C s 180 0.034212 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011874D+01
MO Center= 5.6D-01, -5.1D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565174 8 C s 205 0.452523 8 C s
213 0.070731 8 C s 209 0.031736 8 C s
275 -0.026193 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010644D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565168 4 C s 89 0.452526 4 C s
97 0.074975 4 C s 43 -0.035614 2 N s
93 0.030983 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008328D+01
MO Center= -4.0D-01, -5.5D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565094 9 C s 234 0.452535 9 C s
238 0.044938 9 C s 155 0.026709 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005584D+01
MO Center= -2.6D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565174 5 C s 118 0.452835 5 C s
126 0.048917 5 C s 122 0.037664 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993700D+00
MO Center= 7.0D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565151 6 C s 147 0.453177 6 C s
151 0.040725 6 C s 155 0.036885 6 C s
242 0.027255 9 C s
Vector 14 Occ=2.000000D+00 E=-1.119137D+00
MO Center= 1.0D+00, -2.1D+00, 1.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386663 10 N s 335 0.274844 13 O s
296 0.257986 11 O s 271 0.164779 10 N s
339 0.164964 13 O s 300 0.150345 11 O s
263 -0.138433 10 N s 275 0.096694 10 N s
331 -0.094535 13 O s 262 -0.091627 10 N s
Vector 15 Occ=2.000000D+00 E=-1.108222D+00
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391037 2 N s 6 0.269686 1 O s
64 0.263830 3 O s 10 0.156942 1 O s
68 0.155224 3 O s 39 0.153210 2 N s
31 -0.139284 2 N s 43 0.100577 2 N s
2 -0.092449 1 O s 30 -0.092257 2 N s
Vector 16 Occ=2.000000D+00 E=-9.542585D-01
MO Center= 1.5D+00, -6.2D-01, 1.7D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.369220 14 O s 368 0.250471 14 O s
335 -0.242509 13 O s 296 0.228556 11 O s
339 -0.190013 13 O s 300 0.181280 11 O s
360 -0.125260 14 O s 180 0.117783 7 C s
331 0.083392 13 O s 268 0.081154 10 N px
Vector 17 Occ=2.000000D+00 E=-9.342982D-01
MO Center= 1.4D+00, -8.6D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.343596 14 O s 296 -0.288953 11 O s
335 0.246202 13 O s 368 0.229849 14 O s
300 -0.221102 11 O s 339 0.188558 13 O s
360 -0.116068 14 O s 292 0.098955 11 O s
268 -0.098356 10 N px 270 -0.098695 10 N pz
Vector 18 Occ=2.000000D+00 E=-9.330413D-01
MO Center= -2.0D+00, 6.0D-01, -2.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.358035 3 O s 6 0.354665 1 O s
68 -0.266413 3 O s 10 0.261691 1 O s
37 0.206916 2 N py 33 0.145180 2 N py
60 0.122638 3 O s 2 -0.121271 1 O s
59 0.079436 3 O s 1 -0.078561 1 O s
Vector 19 Occ=2.000000D+00 E=-7.657703D-01
MO Center= -4.2D-02, -2.8D-02, -4.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.255761 8 C s 238 0.240889 9 C s
93 0.238507 4 C s 122 0.138080 5 C s
180 0.119007 7 C s 213 0.100026 8 C s
205 -0.096219 8 C s 242 0.093320 9 C s
234 -0.091172 9 C s 335 -0.089515 13 O s
Vector 20 Occ=2.000000D+00 E=-7.072550D-01
MO Center= -1.5D-01, -2.3D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.253537 4 C s 209 -0.231718 8 C s
267 -0.158744 10 N s 275 0.148655 10 N s
269 -0.135005 10 N py 43 -0.132228 2 N s
296 0.128133 11 O s 335 0.127231 13 O s
35 0.120749 2 N s 122 0.121202 5 C s
Vector 21 Occ=2.000000D+00 E=-6.427618D-01
MO Center= 1.1D-01, 7.9D-01, 4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.257002 6 C s 180 0.221125 7 C s
122 0.200536 5 C s 35 -0.141403 2 N s
64 0.109369 3 O s 267 -0.105807 10 N s
68 0.097405 3 O s 147 -0.093700 6 C s
155 0.093475 6 C s 6 0.088256 1 O s
Vector 22 Occ=2.000000D+00 E=-5.962664D-01
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.325129 9 C s 267 -0.197455 10 N s
35 -0.154146 2 N s 296 0.142527 11 O s
122 -0.137937 5 C s 300 0.134908 11 O s
242 0.130192 9 C s 6 0.123114 1 O s
234 -0.118781 9 C s 10 0.109734 1 O s
Vector 23 Occ=2.000000D+00 E=-5.555212D-01
MO Center= 1.6D-01, 7.8D-01, 9.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.283137 7 C s 122 0.267755 5 C s
35 -0.180071 2 N s 126 0.129206 5 C s
64 0.126373 3 O s 68 0.123053 3 O s
364 0.111298 14 O s 267 0.107294 10 N s
184 -0.105796 7 C s 211 -0.102388 8 C py
Vector 24 Occ=2.000000D+00 E=-4.974789D-01
MO Center= 9.3D-01, -8.3D-01, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.223959 10 N s 300 -0.202669 11 O s
335 -0.194656 13 O s 339 -0.184056 13 O s
209 -0.169705 8 C s 296 -0.166588 11 O s
271 0.127253 10 N s 238 0.111670 9 C s
366 0.110206 14 O py 213 -0.104993 8 C s
Vector 25 Occ=2.000000D+00 E=-4.671963D-01
MO Center= -4.7D-01, 3.6D-01, -5.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.213185 6 C s 35 0.195044 2 N s
68 -0.192441 3 O s 64 -0.181315 3 O s
93 -0.165328 4 C s 10 -0.159751 1 O s
6 -0.149783 1 O s 182 0.128409 7 C py
66 0.110475 3 O py 39 0.109442 2 N s
Vector 26 Occ=2.000000D+00 E=-4.503352D-01
MO Center= -4.8D-02, -3.8D-01, -1.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.155323 11 O s 10 0.143660 1 O s
296 0.141561 11 O s 6 0.127685 1 O s
68 0.126645 3 O s 269 0.124724 10 N py
64 0.112145 3 O s 35 -0.111390 2 N s
8 0.109691 1 O py 66 -0.109415 3 O py
Vector 27 Occ=2.000000D+00 E=-4.284282D-01
MO Center= 9.5D-01, -1.8D+00, 1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240134 10 N px 270 -0.225774 10 N pz
264 0.157250 10 N px 272 0.152754 10 N px
266 -0.147854 10 N pz 274 -0.143617 10 N pz
336 0.130592 13 O px 297 0.126726 11 O px
338 -0.122583 13 O pz 299 -0.119004 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.220051D-01
MO Center= 1.0D-01, 8.6D-01, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.172404 1 O s 151 0.161967 6 C s
6 0.154987 1 O s 367 0.128378 14 O pz
366 -0.123285 14 O py 8 0.115259 1 O py
95 -0.113098 4 C py 365 0.109661 14 O px
321 0.103708 12 H s 183 -0.099249 7 C pz
Vector 29 Occ=2.000000D+00 E=-4.164870D-01
MO Center= 2.9D-01, -1.7D+00, 4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.258715 13 O s 335 0.209461 13 O s
337 -0.188867 13 O py 269 0.170368 10 N py
130 0.154704 5 C s 300 -0.140384 11 O s
159 -0.137934 6 C s 333 -0.132783 13 O py
68 -0.122918 3 O s 101 0.121755 4 C s
Vector 30 Occ=2.000000D+00 E=-4.161951D-01
MO Center= -1.8D+00, 5.8D-01, -2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.241580 2 N px 38 -0.228077 2 N pz
32 0.158253 2 N px 40 0.154257 2 N px
34 -0.149407 2 N pz 42 -0.145321 2 N pz
7 0.130824 1 O px 65 0.129205 3 O px
9 -0.123053 1 O pz 67 -0.121623 3 O pz
Vector 31 Occ=2.000000D+00 E=-4.002822D-01
MO Center= -6.1D-01, -3.4D-01, -6.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.186172 3 O s 37 0.167315 2 N py
66 -0.153187 3 O py 64 0.148974 3 O s
300 -0.139740 11 O s 10 -0.136987 1 O s
93 -0.129576 4 C s 296 -0.114782 11 O s
33 0.109241 2 N py 270 0.109477 10 N pz
Vector 32 Occ=2.000000D+00 E=-3.892973D-01
MO Center= -7.2D-01, 6.6D-01, -8.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.153415 2 N py 93 0.147152 4 C s
10 -0.136610 1 O s 68 0.136229 3 O s
389 -0.129971 15 H s 8 -0.129038 1 O py
124 -0.120235 5 C py 122 -0.112600 5 C s
64 0.109110 3 O s 240 0.105909 9 C py
Vector 33 Occ=2.000000D+00 E=-3.622135D-01
MO Center= 2.0D-01, 3.3D-02, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.129565 9 C pz 368 0.130045 14 O s
239 0.126271 9 C px 366 0.119247 14 O py
182 0.117995 7 C py 364 0.117341 14 O s
399 -0.110441 16 H s 212 -0.101226 8 C pz
210 -0.100057 8 C px 130 -0.098410 5 C s
Vector 34 Occ=2.000000D+00 E=-3.029347D-01
MO Center= -1.6D-01, 5.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.194136 4 C py 240 -0.189599 9 C py
124 -0.148686 5 C py 91 0.134471 4 C py
236 -0.134018 9 C py 399 0.129354 16 H s
180 0.117797 7 C s 99 0.114453 4 C py
398 0.113966 16 H s 244 -0.111581 9 C py
Vector 35 Occ=2.000000D+00 E=-2.918573D-01
MO Center= 1.2D+00, 5.0D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.200562 14 O px 367 -0.188966 14 O pz
369 0.174550 14 O px 371 -0.164505 14 O pz
181 0.152354 7 C px 183 -0.144031 7 C pz
361 0.136643 14 O px 363 -0.128741 14 O pz
177 0.098737 7 C px 179 -0.093338 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.694299D-01
MO Center= 1.0D+00, 8.2D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.197966 14 O py 368 0.168480 14 O s
365 0.154319 14 O px 370 0.149702 14 O py
367 0.143800 14 O pz 130 -0.139821 5 C s
362 0.138270 14 O py 369 0.128470 14 O px
371 0.121163 14 O pz 188 0.117892 7 C s
Vector 37 Occ=2.000000D+00 E=-2.541875D-01
MO Center= 5.2D-01, 7.0D-01, 4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.179321 11 O py 302 0.171148 11 O py
389 0.147397 15 H s 124 0.139642 5 C py
182 0.137018 7 C py 294 0.124831 11 O py
125 -0.112601 5 C pz 154 0.110684 6 C pz
388 0.110599 15 H s 366 -0.107693 14 O py
Vector 38 Occ=2.000000D+00 E=-2.354484D-01
MO Center= 3.7D-01, 1.3D-01, 3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.155260 14 O px 367 -0.146743 14 O pz
369 0.138648 14 O px 239 -0.134265 9 C px
94 -0.133588 4 C px 371 -0.131091 14 O pz
241 0.126183 9 C pz 96 0.125542 4 C pz
361 0.106054 14 O px 297 0.100237 11 O px
Vector 39 Occ=2.000000D+00 E=-2.139525D-01
MO Center= 5.0D-01, -1.4D+00, 6.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.199954 13 O py 298 0.184753 11 O py
302 0.174060 11 O py 341 0.173611 13 O py
338 -0.166183 13 O pz 342 -0.158190 13 O pz
333 0.140344 13 O py 275 -0.131816 10 N s
294 0.129745 11 O py 366 0.121524 14 O py
Vector 40 Occ=2.000000D+00 E=-2.136707D-01
MO Center= 1.1D+00, -2.0D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.225971 13 O px 297 0.216833 11 O px
299 -0.210281 11 O pz 340 -0.204793 13 O px
301 0.201058 11 O px 338 0.195349 13 O pz
303 -0.194025 11 O pz 342 0.176158 13 O pz
332 -0.155170 13 O px 293 0.148982 11 O px
Vector 41 Occ=2.000000D+00 E=-2.021347D-01
MO Center= -1.5D+00, -9.4D-02, -1.6D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.193768 2 N s 67 -0.189924 3 O pz
65 -0.175078 3 O px 9 -0.173383 1 O pz
71 -0.174237 3 O pz 7 -0.165511 1 O px
69 -0.159497 3 O px 13 -0.154518 1 O pz
11 -0.149049 1 O px 63 -0.133919 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.015533D-01
MO Center= -2.2D+00, 5.9D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232512 3 O px 7 0.226014 1 O px
67 0.219002 3 O pz 9 -0.211994 1 O pz
69 -0.211694 3 O px 11 0.204935 1 O px
71 0.199379 3 O pz 13 -0.192201 1 O pz
61 -0.159744 3 O px 3 0.155173 1 O px
Vector 43 Occ=2.000000D+00 E=-1.910985D-01
MO Center= 9.9D-01, -1.4D+00, 1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.310613 11 O py 302 0.300693 11 O py
294 0.215492 11 O py 338 0.184523 13 O pz
336 0.167798 13 O px 342 0.165833 13 O pz
366 0.150100 14 O py 340 0.149149 13 O px
334 0.128568 13 O pz 248 0.125594 9 C py
Vector 44 Occ=2.000000D+00 E=-1.780749D-01
MO Center= -2.0D+00, 6.2D-01, -2.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.333605 6 C s 130 0.309906 5 C s
188 -0.264270 7 C s 101 0.261046 4 C s
133 0.251995 5 C pz 131 0.248723 5 C px
8 -0.213199 1 O py 66 -0.205666 3 O py
162 0.187019 6 C pz 12 -0.184920 1 O py
Vector 45 Occ=2.000000D+00 E=-1.476266D-01
MO Center= 1.2D-01, 3.0D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177753 8 C px 212 -0.167121 8 C pz
214 0.157510 8 C px 123 -0.147491 5 C px
216 -0.148215 8 C pz 125 0.138933 5 C pz
127 -0.117386 5 C px 206 0.116141 8 C px
94 -0.111006 4 C px 129 0.110622 5 C pz
Vector 46 Occ=2.000000D+00 E=-1.113875D-01
MO Center= 3.9D-01, 8.7D-01, 3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.142541 6 C px 365 -0.140147 14 O px
369 -0.135833 14 O px 154 -0.134093 6 C pz
367 0.132339 14 O pz 371 0.128191 14 O pz
239 -0.116903 9 C px 181 0.115565 7 C px
156 0.112860 6 C px 185 0.111474 7 C px
Vector 47 Occ=2.000000D+00 E=-4.775429D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.352958 6 C s 153 0.267441 6 C py
151 0.233254 6 C s 157 0.231613 6 C py
149 0.188895 6 C py 159 0.118735 6 C s
152 0.113039 6 C px 122 -0.104698 5 C s
372 -0.098727 14 O s 154 0.094858 6 C pz
Vector 48 Occ=0.000000D+00 E= 9.908249D-03
MO Center= 3.0D-01, -1.2D+00, 4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.243879 10 N px 274 -0.229118 10 N pz
268 0.213060 10 N px 270 -0.200221 10 N pz
340 -0.162039 13 O px 301 -0.160934 11 O px
342 0.152277 13 O pz 303 0.151244 11 O pz
336 -0.145152 13 O px 297 -0.144205 11 O px
Vector 49 Occ=0.000000D+00 E= 2.882935D-02
MO Center= -9.0D-01, 5.0D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238957 2 N px 42 -0.224656 2 N pz
36 0.205703 2 N px 38 -0.193451 2 N pz
69 -0.157357 3 O px 11 -0.153508 1 O px
185 0.149731 7 C px 71 0.147982 3 O pz
13 0.144330 1 O pz 65 -0.140623 3 O px
Vector 50 Occ=0.000000D+00 E= 1.052282D-01
MO Center= -1.1D-02, -1.1D+00, 9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.417771 16 H s 248 3.359610 9 C py
275 -3.034231 10 N s 219 -2.662902 8 C py
43 -2.449346 2 N s 247 1.740922 9 C px
130 -1.731133 5 C s 391 1.720314 15 H s
104 -1.579860 4 C pz 102 -1.546492 4 C px
Vector 51 Occ=0.000000D+00 E= 1.172735D-01
MO Center= 6.3D-01, 1.7D+00, 5.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.569824 15 H s 132 -3.653105 5 C py
133 3.557381 5 C pz 131 3.024816 5 C px
323 -2.658994 12 H s 159 -2.511973 6 C s
191 2.266084 7 C pz 43 -2.049501 2 N s
189 2.005727 7 C px 104 -1.850020 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.239973D-01
MO Center= 2.6D-02, 7.7D-02, 2.2D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.696684 16 H s 159 5.021035 6 C s
391 -4.887456 15 H s 248 4.588337 9 C py
133 -4.488416 5 C pz 130 -4.070650 5 C s
131 -4.049443 5 C px 188 3.854958 7 C s
101 -3.497958 4 C s 190 3.169001 7 C py
Vector 53 Occ=0.000000D+00 E= 1.269227D-01
MO Center= 3.5D-01, 3.0D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.583731 8 C px 220 -0.550746 8 C pz
247 -0.452407 9 C px 249 0.430664 9 C pz
131 0.352108 5 C px 160 -0.327618 6 C px
133 -0.325279 5 C pz 162 0.309454 6 C pz
214 0.287024 8 C px 216 -0.269637 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.384687D-01
MO Center= -2.0D-01, 6.7D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.857268 4 C px 104 -0.786405 4 C pz
247 -0.532377 9 C px 249 0.488869 9 C pz
131 -0.431318 5 C px 133 0.389796 5 C pz
44 -0.314650 2 N px 98 0.303493 4 C px
46 0.293456 2 N pz 100 -0.282962 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.537310D-01
MO Center= 9.1D-03, -4.0D-01, 4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.462151 10 N s 43 6.712101 2 N s
130 -4.154154 5 C s 219 3.840641 8 C py
101 -3.556562 4 C s 401 3.520797 16 H s
246 -2.983951 9 C s 104 2.522117 4 C pz
217 -2.450322 8 C s 102 2.410809 4 C px
Vector 56 Occ=0.000000D+00 E= 1.565706D-01
MO Center= -4.1D-01, -1.9D-01, -4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.276730 2 N s 104 5.290733 4 C pz
102 4.681737 4 C px 159 4.684240 6 C s
130 -4.526590 5 C s 219 -4.359435 8 C py
220 3.937486 8 C pz 101 -3.681382 4 C s
275 -3.677525 10 N s 218 3.305238 8 C px
Vector 57 Occ=0.000000D+00 E= 1.693889D-01
MO Center= -8.5D-02, 3.4D-02, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.426546 9 C px 249 -0.390728 9 C pz
189 0.343536 7 C px 191 -0.305462 7 C pz
131 0.214376 5 C px 243 -0.196730 9 C px
245 0.186587 9 C pz 133 -0.151325 5 C pz
127 -0.127459 5 C px 104 -0.118526 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.741914D-01
MO Center= 1.2D+00, 8.4D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.259978 6 C s 130 -4.756184 5 C s
191 -3.540526 7 C pz 101 -3.370173 4 C s
103 -3.210655 4 C py 189 -3.094134 7 C px
14 -2.882522 1 O s 133 -2.845927 5 C pz
188 2.836007 7 C s 219 -2.820217 8 C py
Vector 59 Occ=0.000000D+00 E= 1.979661D-01
MO Center= 1.6D-01, 5.7D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.029743 8 C px 220 -0.919349 8 C pz
102 -0.713906 4 C px 104 0.648158 4 C pz
191 -0.527951 7 C pz 189 0.518206 7 C px
131 -0.451763 5 C px 276 -0.427592 10 N px
278 0.389549 10 N pz 44 0.379460 2 N px
Vector 60 Occ=0.000000D+00 E= 2.006196D-01
MO Center= 1.5D-01, 8.0D-01, 7.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.489413 5 C s 159 -9.078403 6 C s
101 8.247396 4 C s 275 6.386968 10 N s
190 -5.722025 7 C py 162 5.669884 6 C pz
160 5.313325 6 C px 188 -5.146172 7 C s
103 4.975630 4 C py 133 4.512355 5 C pz
Vector 61 Occ=0.000000D+00 E= 2.013783D-01
MO Center= 2.3D-01, 7.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.980383 9 C px 249 -0.947096 9 C pz
162 0.476225 6 C pz 189 -0.463157 7 C px
191 0.465399 7 C pz 160 -0.458078 6 C px
104 0.346257 4 C pz 102 -0.336498 4 C px
218 0.210678 8 C px 220 -0.196411 8 C pz
Vector 62 Occ=0.000000D+00 E= 2.049236D-01
MO Center= -8.8D-02, 1.1D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.238021 2 N s 130 -11.286079 5 C s
159 10.609148 6 C s 101 -8.467963 4 C s
188 7.744028 7 C s 162 -6.364718 6 C pz
131 -6.193143 5 C px 133 -6.165150 5 C pz
160 -5.841899 6 C px 103 -5.562363 4 C py
Vector 63 Occ=0.000000D+00 E= 2.125728D-01
MO Center= -2.5D-01, -8.4D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.786280 2 N s 104 6.174510 4 C pz
275 -6.193476 10 N s 159 5.993397 6 C s
102 5.384704 4 C px 220 5.242526 8 C pz
218 4.712599 8 C px 103 -4.674287 4 C py
133 -4.377895 5 C pz 249 -4.313715 9 C pz
Vector 64 Occ=0.000000D+00 E= 2.229223D-01
MO Center= -9.9D-01, -1.0D+00, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.485488 9 C py 401 7.374730 16 H s
275 -5.643047 10 N s 219 -5.101890 8 C py
43 -3.455549 2 N s 14 3.312602 1 O s
130 -3.109845 5 C s 246 -2.936072 9 C s
247 2.688783 9 C px 220 2.478012 8 C pz
Vector 65 Occ=0.000000D+00 E= 2.331554D-01
MO Center= -3.3D-01, 1.8D+00, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.361607 6 C s 133 -12.126397 5 C pz
131 -11.165989 5 C px 188 10.825602 7 C s
130 -10.769629 5 C s 101 -9.977833 4 C s
190 8.176663 7 C py 391 -8.112305 15 H s
162 -6.842367 6 C pz 160 -6.302645 6 C px
Vector 66 Occ=0.000000D+00 E= 2.414286D-01
MO Center= 5.8D-02, 8.1D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.441267 4 C px 218 -2.439561 8 C px
189 2.417783 7 C px 104 -2.295283 4 C pz
191 -2.281160 7 C pz 220 2.290214 8 C pz
131 -1.787687 5 C px 133 1.696856 5 C pz
44 -0.574342 2 N px 46 0.539316 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.422318D-01
MO Center= 3.4D-01, 8.4D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.009004 10 N s 391 7.445005 15 H s
132 -7.295481 5 C py 133 6.420865 5 C pz
248 -5.945751 9 C py 219 5.780394 8 C py
131 5.384711 5 C px 159 -5.139870 6 C s
103 4.937338 4 C py 304 -4.764093 11 O s
Vector 68 Occ=0.000000D+00 E= 2.473050D-01
MO Center= 1.5D-01, 6.7D-01, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.772429 9 C px 249 -2.623481 9 C pz
218 -2.297331 8 C px 220 2.108437 8 C pz
102 -1.922057 4 C px 104 1.822302 4 C pz
160 1.243726 6 C px 162 -1.077986 6 C pz
276 0.388652 10 N px 243 -0.336174 9 C px
Vector 69 Occ=0.000000D+00 E= 2.497563D-01
MO Center= 2.8D-01, 4.6D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.015045 10 N s 159 -10.195697 6 C s
130 8.794895 5 C s 101 6.516978 4 C s
219 6.236904 8 C py 132 5.259839 5 C py
304 -4.797511 11 O s 220 -4.707299 8 C pz
188 -4.464181 7 C s 162 4.340242 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.550438D-01
MO Center= 6.3D-01, -4.7D-01, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.322071 11 O s 343 -6.735785 13 O s
276 -5.097998 10 N px 278 -5.110008 10 N pz
401 -4.568289 16 H s 72 -3.447186 3 O s
188 3.433618 7 C s 277 -3.393152 10 N py
162 -2.860916 6 C pz 132 -2.698995 5 C py
Vector 71 Occ=0.000000D+00 E= 2.628301D-01
MO Center= 2.4D-01, 9.8D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.721542 10 N s 43 10.043238 2 N s
219 9.065250 8 C py 130 -8.549692 5 C s
188 6.505445 7 C s 101 -6.182194 4 C s
161 6.115065 6 C py 133 -6.062020 5 C pz
131 -5.924395 5 C px 14 -5.665589 1 O s
Vector 72 Occ=0.000000D+00 E= 2.648435D-01
MO Center= 4.2D-01, 1.0D+00, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.971391 8 C px 189 -5.619268 7 C px
220 -5.561162 8 C pz 102 5.449026 4 C px
104 -5.354885 4 C pz 191 5.361696 7 C pz
247 -4.993381 9 C px 249 4.775736 9 C pz
131 -4.687588 5 C px 160 4.626136 6 C px
Vector 73 Occ=0.000000D+00 E= 2.668263D-01
MO Center= 5.3D-02, 1.7D-01, 4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.820395 2 N s 104 7.792707 4 C pz
102 7.482593 4 C px 72 -6.187019 3 O s
275 6.167972 10 N s 248 -5.290222 9 C py
401 -4.291142 16 H s 101 -3.872741 4 C s
131 -3.394566 5 C px 191 -3.335352 7 C pz
Vector 74 Occ=0.000000D+00 E= 2.787281D-01
MO Center= -1.4D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.160783 4 C px 218 2.128873 8 C px
104 -1.736867 4 C pz 220 -1.734091 8 C pz
247 -1.499364 9 C px 249 1.195323 9 C pz
44 -1.034669 2 N px 276 -1.030018 10 N px
131 -1.015127 5 C px 46 0.927541 2 N pz
Vector 75 Occ=0.000000D+00 E= 2.801298D-01
MO Center= 7.9D-02, -2.4D-01, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.307195 8 C pz 249 -7.951172 9 C pz
218 7.565634 8 C px 247 -7.341695 9 C px
304 6.965050 11 O s 104 6.146834 4 C pz
275 -6.095463 10 N s 276 -5.667871 10 N px
278 -5.667874 10 N pz 159 5.442116 6 C s
Vector 76 Occ=0.000000D+00 E= 2.835519D-01
MO Center= -2.4D-01, 4.5D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.216560 5 C s 103 12.515404 4 C py
45 -10.026730 2 N py 14 8.913741 1 O s
275 -8.844431 10 N s 101 8.094316 4 C s
188 -8.060430 7 C s 248 -7.977553 9 C py
159 -7.589584 6 C s 43 -7.444717 2 N s
Vector 77 Occ=0.000000D+00 E= 2.907399D-01
MO Center= 1.3D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.444926 2 N s 133 -7.357467 5 C pz
131 -7.127016 5 C px 104 6.864243 4 C pz
102 6.348536 4 C px 72 -6.249366 3 O s
101 -5.991730 4 C s 159 5.590030 6 C s
130 -5.406353 5 C s 45 -4.471501 2 N py
Vector 78 Occ=0.000000D+00 E= 2.991551D-01
MO Center= -6.0D-01, 3.8D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.014350 11 O s 343 -5.651176 13 O s
276 -4.900876 10 N px 278 -4.915067 10 N pz
190 -3.120057 7 C py 277 -3.134104 10 N py
14 3.060780 1 O s 219 3.033884 8 C py
189 -2.935312 7 C px 130 -2.889008 5 C s
Vector 79 Occ=0.000000D+00 E= 3.076588D-01
MO Center= 2.7D-01, 2.4D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.794072 6 C s 130 -21.605111 5 C s
101 -17.250969 4 C s 43 16.840395 2 N s
188 16.532815 7 C s 275 -15.315253 10 N s
162 -15.041642 6 C pz 131 -14.592312 5 C px
133 -14.466617 5 C pz 160 -13.626179 6 C px
Vector 80 Occ=0.000000D+00 E= 3.097482D-01
MO Center= 1.4D-01, 1.1D+00, 4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.618602 5 C px 162 2.403261 6 C pz
102 -1.865193 4 C px 160 -1.858882 6 C px
133 -1.823940 5 C pz 247 1.722177 9 C px
249 -1.697207 9 C pz 104 1.479528 4 C pz
218 -1.437453 8 C px 191 -1.296860 7 C pz
Vector 81 Occ=0.000000D+00 E= 3.174750D-01
MO Center= 7.7D-01, -3.2D-01, 8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.648140 10 N s 130 -14.377156 5 C s
219 12.152688 8 C py 162 -10.685577 6 C pz
188 10.114664 7 C s 160 -9.327104 6 C px
101 -9.108323 4 C s 304 -8.535493 11 O s
161 8.201534 6 C py 132 -7.324438 5 C py
Vector 82 Occ=0.000000D+00 E= 3.212324D-01
MO Center= -3.8D-01, 1.1D+00, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.136544 6 C s 130 -26.532864 5 C s
188 25.653237 7 C s 101 -20.139597 4 C s
133 -17.382331 5 C pz 131 -17.254274 5 C px
162 -16.525953 6 C pz 43 -15.042983 2 N s
160 -14.851343 6 C px 190 13.516350 7 C py
Vector 83 Occ=0.000000D+00 E= 3.270056D-01
MO Center= -3.1D-02, -3.4D-01, -3.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.901269 11 O px 189 -0.859649 7 C px
307 -0.852400 11 O pz 102 0.833387 4 C px
191 0.823317 7 C pz 104 -0.721787 4 C pz
15 -0.656082 1 O px 17 0.611398 1 O pz
160 0.526267 6 C px 344 -0.460126 13 O px
Vector 84 Occ=0.000000D+00 E= 3.379592D-01
MO Center= -3.8D-01, -8.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.597553 4 C px 104 -3.403403 4 C pz
218 -3.393897 8 C px 220 3.194644 8 C pz
189 1.784658 7 C px 191 -1.708263 7 C pz
133 1.674103 5 C pz 131 -1.509453 5 C px
44 -1.355652 2 N px 46 1.243486 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.402264D-01
MO Center= -2.8D-01, 1.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.182069 5 C s 43 -13.105424 2 N s
101 12.678560 4 C s 159 -12.561765 6 C s
190 -10.739990 7 C py 188 -9.725906 7 C s
162 9.474055 6 C pz 160 8.739075 6 C px
131 6.734135 5 C px 133 6.724143 5 C pz
Vector 86 Occ=0.000000D+00 E= 3.449032D-01
MO Center= 1.4D-01, 7.2D-01, 9.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.936592 5 C s 159 -45.452506 6 C s
188 -39.793708 7 C s 101 35.642041 4 C s
162 30.804019 6 C pz 131 30.563259 5 C px
133 30.181345 5 C pz 160 27.269392 6 C px
132 24.564725 5 C py 161 -19.434455 6 C py
Vector 87 Occ=0.000000D+00 E= 3.583886D-01
MO Center= 7.7D-01, -2.8D-01, 8.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.214357 5 C s 159 -14.212469 6 C s
188 -13.090613 7 C s 101 12.524012 4 C s
162 10.672520 6 C pz 133 9.745416 5 C pz
131 9.592821 5 C px 160 9.627647 6 C px
190 -9.592726 7 C py 275 -7.758368 10 N s
Vector 88 Occ=0.000000D+00 E= 3.709908D-01
MO Center= -5.0D-01, -3.6D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.827871 7 C px 191 -2.481356 7 C pz
160 -2.021877 6 C px 162 1.979288 6 C pz
247 -1.415862 9 C px 131 1.323033 5 C px
220 1.254615 8 C pz 73 1.080908 3 O px
133 -1.076788 5 C pz 75 -1.050613 3 O pz
Vector 89 Occ=0.000000D+00 E= 3.719513D-01
MO Center= -8.2D-02, -4.1D-01, -2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.256124 5 C s 249 -7.014899 9 C pz
247 -6.529351 9 C px 43 -6.112299 2 N s
101 5.254082 4 C s 304 4.947421 11 O s
401 -4.895632 16 H s 278 -4.327625 10 N pz
276 -4.181833 10 N px 190 -3.604520 7 C py
Vector 90 Occ=0.000000D+00 E= 3.772604D-01
MO Center= 8.8D-02, -2.7D-02, 9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.899314 6 C pz 130 7.124636 5 C s
160 7.146665 6 C px 304 6.215067 11 O s
189 -5.774986 7 C px 191 -5.705398 7 C pz
343 -5.673330 13 O s 132 5.609999 5 C py
159 -5.472743 6 C s 277 -5.416068 10 N py
Vector 91 Occ=0.000000D+00 E= 3.809757D-01
MO Center= -3.6D-01, 3.8D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.123346 5 C s 159 -24.660279 6 C s
101 21.121137 4 C s 188 -18.414392 7 C s
131 16.636395 5 C px 133 16.226204 5 C pz
132 15.562897 5 C py 162 15.177583 6 C pz
160 13.416893 6 C px 190 -12.474276 7 C py
Vector 92 Occ=0.000000D+00 E= 3.888845D-01
MO Center= -6.8D-01, 1.8D-02, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.258240 9 C py 130 -5.915230 5 C s
401 5.768293 16 H s 247 4.914803 9 C px
249 4.425958 9 C pz 190 4.179877 7 C py
219 -4.051009 8 C py 400 4.062825 16 H s
155 -3.704226 6 C s 391 3.667298 15 H s
Vector 93 Occ=0.000000D+00 E= 3.933493D-01
MO Center= 8.9D-01, -1.3D-01, 9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.409526 6 C s 130 20.807630 5 C s
101 16.912749 4 C s 188 -16.271538 7 C s
133 15.422285 5 C pz 131 15.077439 5 C px
162 11.977412 6 C pz 190 -11.848880 7 C py
160 10.717351 6 C px 103 8.660562 4 C py
Vector 94 Occ=0.000000D+00 E= 3.962739D-01
MO Center= 4.4D-01, -1.5D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.596074 10 N px 278 -2.545443 10 N pz
44 1.871154 2 N px 46 -1.768417 2 N pz
305 -1.526692 11 O px 307 1.433122 11 O pz
15 -1.242955 1 O px 17 1.165853 1 O pz
344 -0.976623 13 O px 189 -0.941723 7 C px
Vector 95 Occ=0.000000D+00 E= 4.015474D-01
MO Center= 9.3D-02, 6.5D-01, 3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.045661 6 C s 130 13.538348 5 C s
133 12.521554 5 C pz 101 11.843186 4 C s
131 11.781421 5 C px 190 -10.455850 7 C py
188 -9.906174 7 C s 162 8.102600 6 C pz
160 7.354451 6 C px 249 -7.161576 9 C pz
Vector 96 Occ=0.000000D+00 E= 4.073593D-01
MO Center= 1.1D-02, -9.7D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.878520 8 C px 220 -6.459100 8 C pz
276 -5.316741 10 N px 278 4.993552 10 N pz
189 -3.634380 7 C px 191 3.434111 7 C pz
44 3.388802 2 N px 46 -3.158631 2 N pz
102 -2.370983 4 C px 104 2.191047 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.082573D-01
MO Center= -2.0D-01, 6.3D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.374877 5 C s 159 -22.132503 6 C s
188 -17.987597 7 C s 103 16.923624 4 C py
133 16.396797 5 C pz 101 15.968623 4 C s
131 15.335466 5 C px 45 -12.010666 2 N py
162 10.830653 6 C pz 190 -10.186400 7 C py
Vector 98 Occ=0.000000D+00 E= 4.219181D-01
MO Center= 2.8D-01, 4.7D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.685264 5 C s 277 -6.956715 10 N py
343 -6.706968 13 O s 159 -6.435403 6 C s
219 6.127264 8 C py 190 -6.043393 7 C py
45 -5.211536 2 N py 103 5.073079 4 C py
162 4.900455 6 C pz 275 4.878536 10 N s
Vector 99 Occ=0.000000D+00 E= 4.306794D-01
MO Center= 4.6D-02, 3.0D-01, 1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.019395 4 C px 104 -5.582541 4 C pz
189 -5.185856 7 C px 218 5.053514 8 C px
191 4.866329 7 C pz 220 -4.596760 8 C pz
44 -4.402726 2 N px 247 -4.318341 9 C px
46 4.165777 2 N pz 249 4.007978 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.317945D-01
MO Center= 5.2D-01, -1.1D+00, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.061163 5 C s 159 -12.234400 6 C s
101 9.967724 4 C s 190 -8.480772 7 C py
188 -8.026076 7 C s 131 7.598110 5 C px
133 7.497953 5 C pz 162 7.161335 6 C pz
132 6.986052 5 C py 160 6.507524 6 C px
Vector 101 Occ=0.000000D+00 E= 4.403626D-01
MO Center= -1.9D-01, -3.1D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.737672 6 C s 103 -12.562737 4 C py
248 11.456075 9 C py 133 -11.326122 5 C pz
130 -11.046237 5 C s 131 -10.510483 5 C px
188 10.400293 7 C s 220 9.901480 8 C pz
101 -9.214435 4 C s 218 8.762955 8 C px
Vector 102 Occ=0.000000D+00 E= 4.480466D-01
MO Center= -1.9D-02, 6.5D-02, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.116619 5 C s 159 -20.039720 6 C s
190 -16.584028 7 C py 101 15.705329 4 C s
131 14.198531 5 C px 133 14.178638 5 C pz
162 14.100074 6 C pz 188 -14.115501 7 C s
160 12.716859 6 C px 103 11.205973 4 C py
Vector 103 Occ=0.000000D+00 E= 4.573187D-01
MO Center= 4.1D-01, -1.5D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.048268 6 C s 130 -23.954924 5 C s
101 -20.062116 4 C s 188 19.946132 7 C s
132 -18.344171 5 C py 162 -17.096330 6 C pz
131 -15.951434 5 C px 133 -15.241578 5 C pz
160 -15.179957 6 C px 161 10.282367 6 C py
Vector 104 Occ=0.000000D+00 E= 4.616483D-01
MO Center= 5.9D-01, 1.0D+00, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 6.517557 7 C py 45 6.144713 2 N py
103 -5.551152 4 C py 372 -5.498459 14 O s
159 4.859663 6 C s 130 -4.463033 5 C s
132 4.376386 5 C py 14 -4.030040 1 O s
43 3.915847 2 N s 161 -3.881208 6 C py
Vector 105 Occ=0.000000D+00 E= 4.659976D-01
MO Center= -1.7D-01, -9.7D-01, -8.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.191032 10 N s 219 7.514543 8 C py
304 -7.195668 11 O s 277 -6.787158 10 N py
159 -6.125458 6 C s 213 5.548532 8 C s
343 -5.541937 13 O s 14 5.347485 1 O s
104 -5.325784 4 C pz 248 -5.292849 9 C py
Vector 106 Occ=0.000000D+00 E= 4.778403D-01
MO Center= -8.9D-01, 5.6D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.443728 6 C s 130 35.090313 5 C s
188 -29.615226 7 C s 133 27.390768 5 C pz
101 26.980360 4 C s 131 26.888712 5 C px
162 19.867396 6 C pz 160 17.673783 6 C px
190 -16.699648 7 C py 103 15.747145 4 C py
Vector 107 Occ=0.000000D+00 E= 4.974433D-01
MO Center= -5.4D-01, 1.9D-02, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.614170 2 N s 72 -8.212491 3 O s
159 -7.078338 6 C s 220 -7.057709 8 C pz
218 -6.165678 8 C px 249 6.088345 9 C pz
191 5.791089 7 C pz 278 5.589359 10 N pz
247 5.260291 9 C px 189 5.234057 7 C px
Vector 108 Occ=0.000000D+00 E= 5.043934D-01
MO Center= -1.3D-01, 2.5D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.339219 2 N s 104 10.410508 4 C pz
219 -9.874298 8 C py 14 -9.373473 1 O s
102 9.386267 4 C px 248 8.302284 9 C py
46 -7.269466 2 N pz 44 -6.495094 2 N px
72 -6.360285 3 O s 249 -6.127133 9 C pz
Vector 109 Occ=0.000000D+00 E= 5.071369D-01
MO Center= -9.4D-02, -4.6D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.409454 5 C s 188 -23.094423 7 C s
159 -22.927642 6 C s 133 20.432127 5 C pz
101 19.906785 4 C s 131 19.747246 5 C px
162 15.074068 6 C pz 160 13.305993 6 C px
190 -11.009060 7 C py 161 -9.800760 6 C py
Vector 110 Occ=0.000000D+00 E= 5.116538D-01
MO Center= 8.7D-01, 2.7D-01, 9.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.060622 10 N s 219 10.528709 8 C py
248 -7.225211 9 C py 372 -6.480305 14 O s
43 -5.990416 2 N s 72 5.451468 3 O s
220 -4.841589 8 C pz 304 -4.250717 11 O s
133 4.048959 5 C pz 191 3.991315 7 C pz
Vector 111 Occ=0.000000D+00 E= 5.267231D-01
MO Center= -3.5D-01, 1.9D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.330862 6 C s 275 -16.806147 10 N s
130 -14.505357 5 C s 101 -12.081196 4 C s
43 11.846292 2 N s 188 11.599438 7 C s
343 10.025444 13 O s 133 -9.975096 5 C pz
131 -9.703373 5 C px 249 6.739500 9 C pz
Vector 112 Occ=0.000000D+00 E= 5.350777D-01
MO Center= 1.1D-01, -7.6D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.983525 10 N s 343 -11.128683 13 O s
43 -10.840588 2 N s 372 -10.091304 14 O s
219 9.060746 8 C py 304 -8.490545 11 O s
104 -7.929441 4 C pz 102 -7.103701 4 C px
322 7.090873 12 H s 242 6.397527 9 C s
Vector 113 Occ=0.000000D+00 E= 5.554492D-01
MO Center= 5.8D-01, 3.8D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.459734 6 C s 275 -16.447325 10 N s
130 -14.878057 5 C s 101 -10.897919 4 C s
188 10.577534 7 C s 184 10.058896 7 C s
131 -9.723859 5 C px 103 -9.634967 4 C py
133 -9.620549 5 C pz 162 -8.857664 6 C pz
Vector 114 Occ=0.000000D+00 E= 5.669908D-01
MO Center= -2.6D-01, 6.0D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.381596 2 N s 275 -11.427211 10 N s
188 -9.287052 7 C s 242 8.514376 9 C s
126 -7.645930 5 C s 72 -7.214074 3 O s
130 7.225246 5 C s 343 6.857855 13 O s
104 6.198680 4 C pz 102 6.101024 4 C px
Vector 115 Occ=0.000000D+00 E= 5.832459D-01
MO Center= -4.4D-01, 4.6D-02, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.412499 2 N s 275 21.399996 10 N s
130 -18.362790 5 C s 14 -17.498357 1 O s
101 -11.286471 4 C s 304 -11.169449 11 O s
188 10.488609 7 C s 159 9.694063 6 C s
242 -9.589009 9 C s 133 -9.524473 5 C pz
Vector 116 Occ=0.000000D+00 E= 5.879035D-01
MO Center= -2.8D-01, 3.1D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.682135 3 O s 14 -8.281604 1 O s
45 8.062528 2 N py 155 5.651504 6 C s
130 -4.997952 5 C s 343 4.828161 13 O s
159 4.706074 6 C s 43 -4.434718 2 N s
188 3.875635 7 C s 103 -3.329506 4 C py
Vector 117 Occ=0.000000D+00 E= 5.980403D-01
MO Center= -6.9D-01, 2.8D-01, -7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.121244 3 O s 159 -17.110601 6 C s
45 16.052480 2 N py 188 -14.927996 7 C s
43 -14.563185 2 N s 133 13.672099 5 C pz
131 13.542225 5 C px 101 12.705235 4 C s
130 11.201885 5 C s 14 -10.267814 1 O s
Vector 118 Occ=0.000000D+00 E= 6.174998D-01
MO Center= 8.2D-01, -1.3D+00, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.714988 11 O s 343 -26.485193 13 O s
130 22.957418 5 C s 159 -22.096363 6 C s
278 -19.071666 10 N pz 101 18.946126 4 C s
276 -19.027014 10 N px 162 18.022818 6 C pz
190 -17.276031 7 C py 131 16.194505 5 C px
Vector 119 Occ=0.000000D+00 E= 6.257099D-01
MO Center= 1.8D-01, 4.5D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.746314 4 C px 104 -1.651769 4 C pz
218 1.492877 8 C px 220 -1.422369 8 C pz
249 1.260939 9 C pz 247 -1.218474 9 C px
131 -0.964702 5 C px 44 -0.740826 2 N px
46 0.700484 2 N pz 133 0.698089 5 C pz
Vector 120 Occ=0.000000D+00 E= 6.361726D-01
MO Center= -3.4D-01, -6.0D-01, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.310535 9 C px 102 2.181845 4 C px
249 2.052133 9 C pz 104 -1.951333 4 C pz
218 1.884066 8 C px 220 -1.682373 8 C pz
276 -1.180196 10 N px 44 -1.160935 2 N px
131 -1.152556 5 C px 133 1.098802 5 C pz
Vector 121 Occ=0.000000D+00 E= 6.390129D-01
MO Center= -6.3D-01, 8.7D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.714859 1 O s 45 -20.327282 2 N py
72 -15.242731 3 O s 304 -12.863606 11 O s
275 12.561891 10 N s 43 -10.664570 2 N s
249 10.138872 9 C pz 104 -9.100943 4 C pz
132 -9.139673 5 C py 219 8.972459 8 C py
Vector 122 Occ=0.000000D+00 E= 6.602710D-01
MO Center= -4.1D-01, -8.0D-03, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.118747 2 N s 97 -10.714239 4 C s
130 -10.731898 5 C s 159 9.913407 6 C s
45 -9.357272 2 N py 101 -9.068199 4 C s
132 -8.570597 5 C py 72 -8.464092 3 O s
275 -7.881666 10 N s 188 7.829706 7 C s
Vector 123 Occ=0.000000D+00 E= 6.616690D-01
MO Center= -2.5D-01, 1.4D+00, -4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.101753 2 N s 155 9.637954 6 C s
104 8.378953 4 C pz 102 7.775112 4 C px
126 -6.804417 5 C s 97 -5.986280 4 C s
249 -5.297255 9 C pz 275 4.886176 10 N s
247 -4.752506 9 C px 72 -4.216735 3 O s
Vector 124 Occ=0.000000D+00 E= 6.647742D-01
MO Center= -2.5D-01, 1.6D+00, -4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.986230 5 C px 133 -0.892252 5 C pz
127 -0.812056 5 C px 44 0.750970 2 N px
129 0.742594 5 C pz 46 -0.712661 2 N pz
104 0.674243 4 C pz 102 -0.614733 4 C px
100 0.481073 4 C pz 98 -0.467273 4 C px
Vector 125 Occ=0.000000D+00 E= 6.735640D-01
MO Center= 7.3D-01, -5.8D-02, 9.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.585326 10 N s 155 9.660452 6 C s
184 -8.930105 7 C s 213 -8.394230 8 C s
304 -7.300855 11 O s 219 6.609070 8 C py
220 -4.848976 8 C pz 218 -4.508771 8 C px
322 3.984044 12 H s 277 3.912968 10 N py
Vector 126 Occ=0.000000D+00 E= 6.739302D-01
MO Center= 6.8D-01, 3.0D-01, 4.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.974657 6 C s 130 -4.170628 5 C s
304 -4.147931 11 O s 275 3.777963 10 N s
184 -3.539211 7 C s 276 2.997869 10 N px
101 -2.655900 4 C s 213 -2.618170 8 C s
343 2.459782 13 O s 278 2.445248 10 N pz
Vector 127 Occ=0.000000D+00 E= 6.740769D-01
MO Center= 5.4D-01, 7.2D-01, 5.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.838237 5 C s 159 -5.971698 6 C s
322 5.530880 12 H s 343 -5.551499 13 O s
45 -5.267079 2 N py 101 4.329193 4 C s
103 4.233265 4 C py 14 4.010183 1 O s
275 3.564885 10 N s 72 -3.515849 3 O s
Vector 128 Occ=0.000000D+00 E= 7.128426D-01
MO Center= 7.5D-01, 5.8D-01, 7.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.232286 7 C s 213 -11.654446 8 C s
159 -9.283172 6 C s 188 -8.358022 7 C s
130 7.879698 5 C s 133 7.894507 5 C pz
131 7.471872 5 C px 101 7.324203 4 C s
43 -5.709111 2 N s 126 -5.595531 5 C s
Vector 129 Occ=0.000000D+00 E= 7.215226D-01
MO Center= 4.9D-01, 6.0D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.773883 2 N px 46 -0.745880 2 N pz
131 0.713001 5 C px 98 -0.703944 4 C px
100 0.639342 4 C pz 218 0.604733 8 C px
133 -0.593468 5 C pz 156 0.592211 6 C px
162 0.570928 6 C pz 160 -0.564875 6 C px
Vector 130 Occ=0.000000D+00 E= 7.291801D-01
MO Center= 6.4D-01, 1.0D+00, 5.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.357753 6 C s 130 23.188826 5 C s
101 17.565144 4 C s 188 -17.394194 7 C s
162 15.492716 6 C pz 160 13.909896 6 C px
131 12.984719 5 C px 133 12.665518 5 C pz
190 -12.272322 7 C py 132 12.078925 5 C py
Vector 131 Occ=0.000000D+00 E= 7.345775D-01
MO Center= 3.0D-01, 3.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.271855 8 C px 216 -1.151893 8 C pz
276 -0.855777 10 N px 185 -0.837235 7 C px
278 0.783508 10 N pz 187 0.762300 7 C pz
127 0.739338 5 C px 129 -0.716222 5 C pz
133 0.671186 5 C pz 131 -0.643342 5 C px
Vector 132 Occ=0.000000D+00 E= 7.486767D-01
MO Center= -2.1D-01, 3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.426844 4 C s 43 14.162495 2 N s
155 -11.925243 6 C s 242 10.911007 9 C s
126 10.683664 5 C s 213 -9.613504 8 C s
184 8.163754 7 C s 275 7.829918 10 N s
14 -5.598570 1 O s 130 -5.117112 5 C s
Vector 133 Occ=0.000000D+00 E= 7.564505D-01
MO Center= -1.3D-01, 1.1D+00, -2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.210725 4 C px 100 -1.154227 4 C pz
243 -0.843401 9 C px 245 0.798009 9 C pz
185 0.716863 7 C px 44 -0.690858 2 N px
187 -0.687717 7 C pz 46 0.672770 2 N pz
156 -0.633197 6 C px 189 -0.626071 7 C px
Vector 134 Occ=0.000000D+00 E= 7.734581D-01
MO Center= 2.6D-01, 3.4D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.126124 6 C s 130 17.200705 5 C s
101 13.656362 4 C s 133 13.555853 5 C pz
131 12.814016 5 C px 188 -12.563980 7 C s
103 11.055653 4 C py 190 -10.938390 7 C py
248 -9.872638 9 C py 162 9.225432 6 C pz
Vector 135 Occ=0.000000D+00 E= 7.887330D-01
MO Center= 3.0D-01, -2.5D-02, 3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.816713 7 C s 372 -10.350393 14 O s
322 9.868540 12 H s 43 6.178752 2 N s
97 -5.151405 4 C s 104 5.085318 4 C pz
14 -4.826183 1 O s 102 4.419692 4 C px
126 4.161597 5 C s 213 3.995898 8 C s
Vector 136 Occ=0.000000D+00 E= 7.912153D-01
MO Center= -2.6D-01, 1.3D+00, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.045093 5 C s 132 11.991123 5 C py
97 -10.703684 4 C s 322 -8.563558 12 H s
130 6.911612 5 C s 162 6.437481 6 C pz
159 -6.025325 6 C s 390 -6.052310 15 H s
43 5.950695 2 N s 160 5.743202 6 C px
Vector 137 Occ=0.000000D+00 E= 7.990961D-01
MO Center= 1.9D-01, 8.3D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.546894 6 C pz 131 1.502407 5 C px
160 -1.436306 6 C px 156 1.363945 6 C px
185 -1.344865 7 C px 133 -1.268746 5 C pz
187 1.272587 7 C pz 158 -1.249790 6 C pz
189 1.220208 7 C px 127 -1.172640 5 C px
Vector 138 Occ=0.000000D+00 E= 8.056156D-01
MO Center= 1.1D-01, 7.5D-01, 3.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.768231 10 N px 184 -0.649665 7 C s
97 -0.632603 4 C s 156 0.564573 6 C px
247 0.548187 9 C px 189 0.509378 7 C px
213 0.508288 8 C s 158 -0.490639 6 C pz
162 0.478179 6 C pz 218 -0.480317 8 C px
Vector 139 Occ=0.000000D+00 E= 8.073064D-01
MO Center= -1.9D-02, 4.9D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.542616 7 C s 97 12.862590 4 C s
213 -12.088707 8 C s 155 -9.773876 6 C s
43 -8.645462 2 N s 275 8.374904 10 N s
343 -6.236239 13 O s 249 -6.176065 9 C pz
247 -5.462648 9 C px 271 -4.777140 10 N s
Vector 140 Occ=0.000000D+00 E= 8.488136D-01
MO Center= 6.7D-02, -4.3D-02, 7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.983532 7 C s 126 -6.959611 5 C s
155 -6.566767 6 C s 39 -6.216967 2 N s
275 -6.181358 10 N s 271 6.087371 10 N s
130 5.640088 5 C s 97 4.637163 4 C s
188 -4.350063 7 C s 248 -3.768631 9 C py
Vector 141 Occ=0.000000D+00 E= 8.552644D-01
MO Center= -5.6D-01, 9.8D-02, -6.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.262787 8 C s 39 8.765550 2 N s
130 8.073856 5 C s 275 -7.373646 10 N s
372 6.391246 14 O s 322 -6.222977 12 H s
101 5.754882 4 C s 242 -4.919882 9 C s
184 -4.818134 7 C s 162 4.691479 6 C pz
Vector 142 Occ=0.000000D+00 E= 8.608775D-01
MO Center= 2.9D-01, -5.5D-01, 3.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.649537 4 C s 271 9.276429 10 N s
43 -6.579922 2 N s 155 5.786223 6 C s
130 4.841686 5 C s 242 -4.745411 9 C s
244 -4.662177 9 C py 343 -4.047607 13 O s
39 3.834788 2 N s 101 3.668514 4 C s
Vector 143 Occ=0.000000D+00 E= 8.854037D-01
MO Center= 1.6D-01, 1.6D+00, 3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.713163 5 C s 155 -10.607450 6 C s
97 7.972310 4 C s 213 7.388376 8 C s
322 -6.600175 12 H s 242 -5.105991 9 C s
158 4.660991 6 C pz 43 -4.473858 2 N s
156 4.356713 6 C px 127 3.951098 5 C px
Vector 144 Occ=0.000000D+00 E= 8.895503D-01
MO Center= 7.3D-01, 2.7D-01, 7.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.773802 8 C px 220 -1.716419 8 C pz
189 -1.602709 7 C px 191 1.495193 7 C pz
276 -1.461927 10 N px 278 1.421784 10 N pz
160 0.940304 6 C px 162 -0.782932 6 C pz
127 0.736014 5 C px 133 0.639965 5 C pz
Vector 145 Occ=0.000000D+00 E= 8.932098D-01
MO Center= 1.2D-01, 3.4D-01, 8.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.188636 6 C s 126 -14.630679 5 C s
184 -13.853370 7 C s 242 9.703656 9 C s
213 5.925427 8 C s 215 4.920613 8 C py
185 4.283992 7 C px 187 4.159432 7 C pz
128 3.997170 5 C py 186 3.995626 7 C py
Vector 146 Occ=0.000000D+00 E= 8.987325D-01
MO Center= -1.7D-01, 4.8D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.042598 4 C px 104 -1.011971 4 C pz
44 -0.888255 2 N px 46 0.861176 2 N pz
40 0.656720 2 N px 42 -0.635166 2 N pz
158 -0.510797 6 C pz 214 0.511622 8 C px
127 -0.502376 5 C px 156 0.500997 6 C px
Vector 147 Occ=0.000000D+00 E= 9.187478D-01
MO Center= 6.3D-01, 2.3D-02, 6.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.864898 8 C pz 214 0.807710 8 C px
272 -0.582181 10 N px 187 0.576350 7 C pz
185 -0.569790 7 C px 274 0.564813 10 N pz
112 0.494279 4 C dxy 115 -0.448255 4 C dyz
327 -0.447162 12 H px 329 0.422641 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.239804D-01
MO Center= -2.0D-02, 2.2D-01, -3.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.416579 9 C s 97 -18.853712 4 C s
213 -18.253253 8 C s 155 -17.874444 6 C s
126 15.117241 5 C s 184 13.075711 7 C s
271 6.644437 10 N s 244 4.970538 9 C py
304 -4.831757 11 O s 39 4.296706 2 N s
Vector 149 Occ=0.000000D+00 E= 9.446555D-01
MO Center= 3.0D-01, -6.2D-01, 3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.031373 8 C px 220 -1.888099 8 C pz
276 -1.597396 10 N px 278 1.578740 10 N pz
272 1.126363 10 N px 274 -1.115625 10 N pz
189 -0.891631 7 C px 249 0.877492 9 C pz
191 0.852369 7 C pz 247 -0.758539 9 C px
Vector 150 Occ=0.000000D+00 E= 9.472669D-01
MO Center= -5.3D-02, 7.2D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.481410 5 C s 97 -10.846641 4 C s
99 -10.266028 4 C py 130 8.642313 5 C s
159 -7.733069 6 C s 184 7.333089 7 C s
128 -6.777757 5 C py 101 6.560474 4 C s
188 -6.518013 7 C s 131 5.973589 5 C px
Vector 151 Occ=0.000000D+00 E= 9.673862D-01
MO Center= -6.6D-01, 6.5D-01, -7.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.737839 4 C px 44 1.652939 2 N px
104 1.583625 4 C pz 46 -1.522432 2 N pz
40 -1.208253 2 N px 42 1.123710 2 N pz
218 0.973598 8 C px 276 -0.938113 10 N px
220 -0.929969 8 C pz 278 0.913961 10 N pz
Vector 152 Occ=0.000000D+00 E= 9.688593D-01
MO Center= -1.7D-01, 5.1D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.435513 9 C s 213 -13.662146 8 C s
99 11.858658 4 C py 186 -9.641633 7 C py
184 8.423832 7 C s 215 -8.174534 8 C py
97 -6.770394 4 C s 244 5.906343 9 C py
129 4.369930 5 C pz 127 4.274101 5 C px
Vector 153 Occ=0.000000D+00 E= 9.812270D-01
MO Center= 5.4D-02, -3.6D-01, 9.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.766959 8 C px 220 -1.632346 8 C pz
102 -1.459386 4 C px 276 -1.409356 10 N px
104 1.400372 4 C pz 278 1.297387 10 N pz
44 1.228814 2 N px 46 -1.181881 2 N pz
272 0.984370 10 N px 274 -0.926843 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.005779D+00
MO Center= -3.2D-01, 3.4D-01, -3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -8.970853 9 C s 213 8.864885 8 C s
43 6.873064 2 N s 372 -6.201651 14 O s
184 6.006447 7 C s 72 -5.491744 3 O s
130 4.940408 5 C s 248 -4.733695 9 C py
187 4.294335 7 C pz 185 4.227748 7 C px
Vector 155 Occ=0.000000D+00 E= 1.029236D+00
MO Center= 6.8D-01, -3.8D-01, 7.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -12.682573 7 C py 155 11.547943 6 C s
275 8.330826 10 N s 215 -7.627345 8 C py
242 -7.136087 9 C s 97 7.054103 4 C s
214 -6.582477 8 C px 216 -6.254239 8 C pz
157 -6.014710 6 C py 128 5.579603 5 C py
Vector 156 Occ=0.000000D+00 E= 1.034175D+00
MO Center= 3.8D-01, 3.9D-01, 3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.575841 4 C s 39 6.209198 2 N s
275 5.274895 10 N s 155 -4.651376 6 C s
100 3.552728 4 C pz 190 3.464567 7 C py
186 3.333724 7 C py 98 3.260281 4 C px
159 2.917574 6 C s 219 -2.895750 8 C py
Vector 157 Occ=0.000000D+00 E= 1.049682D+00
MO Center= 1.9D-01, -3.1D-01, 2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.435036 8 C s 271 -8.806937 10 N s
155 -8.584738 6 C s 186 7.282207 7 C py
130 7.054201 5 C s 372 6.753921 14 O s
39 -6.440314 2 N s 97 6.096017 4 C s
159 -5.918157 6 C s 188 -5.865233 7 C s
Vector 158 Occ=0.000000D+00 E= 1.063353D+00
MO Center= -2.0D-01, 2.2D-01, -2.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.867904 8 C s 97 -7.836045 4 C s
43 -5.941634 2 N s 39 5.618953 2 N s
271 -5.596711 10 N s 372 -4.374219 14 O s
186 4.117813 7 C py 128 -3.664635 5 C py
275 3.368710 10 N s 14 3.082079 1 O s
Vector 159 Occ=0.000000D+00 E= 1.109806D+00
MO Center= 1.5D-02, -3.5D-01, 4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.490739 9 C px 98 -1.281345 4 C px
245 -1.109960 9 C pz 100 0.898012 4 C pz
129 -0.572441 5 C pz 216 0.532025 8 C pz
249 0.522043 9 C pz 405 -0.481651 16 H px
227 0.465710 8 C dxx 112 0.447317 4 C dxy
Vector 160 Occ=0.000000D+00 E= 1.112975D+00
MO Center= 2.8D-01, 3.3D-01, 2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.437657 8 C s 184 -8.717504 7 C s
155 6.827790 6 C s 187 5.298086 7 C pz
185 4.719521 7 C px 99 3.704862 4 C py
245 -3.583303 9 C pz 243 -3.343176 9 C px
215 3.291195 8 C py 126 -3.156142 5 C s
Vector 161 Occ=0.000000D+00 E= 1.134532D+00
MO Center= -4.0D-01, 6.1D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.084727 5 C px 129 -0.997252 5 C pz
214 0.714984 8 C px 216 -0.682912 8 C pz
98 -0.661832 4 C px 100 0.503605 4 C pz
115 0.500288 4 C dyz 112 -0.493451 4 C dxy
395 -0.491260 15 H px 397 0.460933 15 H pz
Vector 162 Occ=0.000000D+00 E= 1.144468D+00
MO Center= -4.7D-02, 2.2D-01, -7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.074196 5 C s 155 -13.140279 6 C s
97 -8.193238 4 C s 213 -7.847783 8 C s
100 -7.666486 4 C pz 98 -7.277532 4 C px
184 6.820055 7 C s 43 -5.634938 2 N s
242 5.427976 9 C s 39 -4.881454 2 N s
Vector 163 Occ=0.000000D+00 E= 1.158610D+00
MO Center= 2.3D-01, -3.8D-01, 2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.909659 4 C px 243 -0.842633 9 C px
245 0.677276 9 C pz 405 0.631386 16 H px
199 0.627501 7 C dxy 202 -0.614228 7 C dyz
301 0.604060 11 O px 407 -0.597444 16 H pz
100 -0.587522 4 C pz 303 -0.562666 11 O pz
Vector 164 Occ=0.000000D+00 E= 1.165736D+00
MO Center= 8.9D-01, -8.8D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -16.662754 9 C s 155 16.348432 6 C s
184 -14.386604 7 C s 215 13.769939 8 C py
126 -10.810664 5 C s 97 10.621431 4 C s
213 8.628180 8 C s 244 -8.350645 9 C py
187 6.456556 7 C pz 372 -6.280519 14 O s
Vector 165 Occ=0.000000D+00 E= 1.173430D+00
MO Center= 3.3D-01, -6.9D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.706866 10 N s 184 16.463932 7 C s
155 -14.816196 6 C s 159 13.608321 6 C s
242 13.318849 9 C s 215 -11.948823 8 C py
275 -10.145516 10 N s 130 -10.061606 5 C s
97 -9.410662 4 C s 126 8.984459 5 C s
Vector 166 Occ=0.000000D+00 E= 1.176749D+00
MO Center= -3.9D-01, -8.1D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.760506 13 O px 342 -0.643334 13 O pz
11 0.605763 1 O px 69 -0.568668 3 O px
271 -0.569681 10 N s 13 -0.545563 1 O pz
301 -0.523607 11 O px 71 0.509187 3 O pz
54 -0.503251 2 N dxy 344 -0.501895 13 O px
Vector 167 Occ=0.000000D+00 E= 1.185204D+00
MO Center= -8.2D-01, -2.2D-02, -8.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.637764 3 O px 71 0.610679 3 O pz
11 0.600971 1 O px 13 -0.553033 1 O pz
256 -0.508960 9 C dxx 261 0.509138 9 C dzz
73 0.446130 3 O px 340 -0.443654 13 O px
15 -0.439397 1 O px 199 0.425632 7 C dxy
Vector 168 Occ=0.000000D+00 E= 1.187323D+00
MO Center= 7.7D-02, 2.4D-01, 5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.118626 5 C s 39 15.352757 2 N s
155 13.184439 6 C s 242 -9.788075 9 C s
100 8.832855 4 C pz 98 8.195727 4 C px
213 7.960447 8 C s 129 -6.768685 5 C pz
127 -5.996161 5 C px 368 -4.379631 14 O s
Vector 169 Occ=0.000000D+00 E= 1.197238D+00
MO Center= -1.5D+00, 5.0D-01, -1.7D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.539553 6 C s 130 14.008504 5 C s
188 -12.588263 7 C s 101 11.126363 4 C s
133 11.090610 5 C pz 131 10.875121 5 C px
43 -8.965576 2 N s 162 8.069013 6 C pz
72 7.640457 3 O s 160 7.180940 6 C px
Vector 170 Occ=0.000000D+00 E= 1.205569D+00
MO Center= -5.6D-01, -6.6D-01, -5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.063639 8 C px 220 -1.046196 8 C pz
247 -0.934744 9 C px 249 0.914361 9 C pz
340 -0.815328 13 O px 276 -0.776076 10 N px
342 0.760224 13 O pz 278 0.718187 10 N pz
344 0.707996 13 O px 257 -0.697261 9 C dxy
Vector 171 Occ=0.000000D+00 E= 1.217765D+00
MO Center= -1.7D+00, 8.5D-01, -1.9D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.678665 2 N px 46 -1.583390 2 N pz
11 1.127568 1 O px 15 -1.091150 1 O px
13 -1.064700 1 O pz 17 1.032470 1 O pz
73 -0.832942 3 O px 69 0.812779 3 O px
75 0.774351 3 O pz 71 -0.769563 3 O pz
Vector 172 Occ=0.000000D+00 E= 1.218199D+00
MO Center= -6.2D-02, 2.1D-01, -8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.700590 4 C s 155 11.176925 6 C s
159 10.356393 6 C s 126 -9.262931 5 C s
130 -8.897925 5 C s 133 -7.796981 5 C pz
184 -7.678187 7 C s 131 -7.444475 5 C px
101 -7.123316 4 C s 188 7.139498 7 C s
Vector 173 Occ=0.000000D+00 E= 1.221549D+00
MO Center= 1.1D+00, -1.6D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.494875 10 N px 278 -1.394573 10 N pz
301 1.128519 11 O px 303 -1.051512 11 O pz
305 -1.001374 11 O px 307 0.923647 11 O pz
340 0.829485 13 O px 344 -0.797866 13 O px
342 -0.776788 13 O pz 346 0.750436 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.241066D+00
MO Center= 5.2D-01, -3.4D-01, 5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.405353 4 C s 213 9.223928 8 C s
242 -8.616559 9 C s 126 -8.421791 5 C s
275 8.015599 10 N s 343 -7.567529 13 O s
100 6.023151 4 C pz 98 5.927070 4 C px
128 5.491908 5 C py 188 5.445851 7 C s
Vector 175 Occ=0.000000D+00 E= 1.253022D+00
MO Center= -5.6D-02, -5.0D-01, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.605750 9 C s 72 10.809054 3 O s
43 -10.725620 2 N s 275 9.910023 10 N s
97 -9.285987 4 C s 155 -7.734048 6 C s
126 7.685598 5 C s 343 -7.713604 13 O s
100 -5.954325 4 C pz 45 5.887421 2 N py
Vector 176 Occ=0.000000D+00 E= 1.260605D+00
MO Center= -9.1D-02, -6.6D-01, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.017231 9 C s 97 -16.243781 4 C s
155 -12.011396 6 C s 126 11.219276 5 C s
213 -8.567213 8 C s 343 7.838865 13 O s
100 -7.767996 4 C pz 244 7.563094 9 C py
304 -7.248295 11 O s 98 -7.154343 4 C px
Vector 177 Occ=0.000000D+00 E= 1.262422D+00
MO Center= 1.6D+00, 6.0D-01, 1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.224622 7 C px 191 -2.148159 7 C pz
218 -1.890527 8 C px 220 1.830131 8 C pz
369 1.521935 14 O px 371 -1.419418 14 O pz
373 -1.225141 14 O px 375 1.166556 14 O pz
102 -1.107200 4 C px 247 1.019220 9 C px
Vector 178 Occ=0.000000D+00 E= 1.270155D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.234828 8 C s 155 15.140662 6 C s
242 -13.981141 9 C s 184 -13.809862 7 C s
215 8.971505 8 C py 126 -7.592080 5 C s
159 -6.713076 6 C s 97 6.422504 4 C s
130 6.367801 5 C s 244 -6.323338 9 C py
Vector 179 Occ=0.000000D+00 E= 1.277365D+00
MO Center= -4.6D-01, 6.8D-01, -5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.206256 4 C px 104 -1.138924 4 C pz
141 -0.910571 5 C dxy 44 -0.878184 2 N px
98 -0.862091 4 C px 100 0.828117 4 C pz
46 0.817599 2 N pz 144 0.819332 5 C dyz
40 0.793505 2 N px 247 -0.783605 9 C px
Vector 180 Occ=0.000000D+00 E= 1.282153D+00
MO Center= -5.6D-01, -7.7D-02, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.498145 1 O s 304 -13.587303 11 O s
43 -12.769983 2 N s 343 8.525711 13 O s
45 -7.628046 2 N py 39 -7.557392 2 N s
155 -7.534525 6 C s 97 6.747679 4 C s
276 6.547701 10 N px 278 6.561898 10 N pz
Vector 181 Occ=0.000000D+00 E= 1.296966D+00
MO Center= 6.4D-02, 1.8D-01, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.480471 8 C s 184 -8.877945 7 C s
159 8.404610 6 C s 186 7.571510 7 C py
130 -6.827123 5 C s 14 -6.473281 1 O s
155 -6.271604 6 C s 245 -6.294984 9 C pz
243 -5.968940 9 C px 242 -5.870395 9 C s
Vector 182 Occ=0.000000D+00 E= 1.306796D+00
MO Center= -2.0D-01, 4.1D-01, -2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.415890 9 C s 126 -8.664519 5 C s
72 -7.392074 3 O s 155 -6.767441 6 C s
184 -5.934172 7 C s 43 5.555844 2 N s
99 5.048750 4 C py 130 4.978359 5 C s
45 -4.516271 2 N py 343 -4.538366 13 O s
Vector 183 Occ=0.000000D+00 E= 1.318238D+00
MO Center= 1.2D-01, -3.9D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.883994 8 C px 220 -1.794190 8 C pz
189 -1.457864 7 C px 247 -1.447588 9 C px
102 1.426660 4 C px 191 1.392179 7 C pz
249 1.366812 9 C pz 104 -1.344364 4 C pz
214 -1.210588 8 C px 216 1.152244 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.322780D+00
MO Center= 4.0D-02, 3.7D-01, 8.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.600473 9 C s 130 8.834439 5 C s
97 -8.573158 4 C s 14 7.335002 1 O s
72 -7.116807 3 O s 159 -6.992447 6 C s
45 -6.785728 2 N py 244 6.813131 9 C py
213 -6.606625 8 C s 343 -5.795123 13 O s
Vector 185 Occ=0.000000D+00 E= 1.338342D+00
MO Center= 1.7D-02, -4.3D-01, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.156180 9 C s 275 -17.317751 10 N s
97 -14.492927 4 C s 304 11.026054 11 O s
184 10.341478 7 C s 244 9.997958 9 C py
14 9.740173 1 O s 43 -9.152198 2 N s
99 8.637433 4 C py 271 -8.323063 10 N s
Vector 186 Occ=0.000000D+00 E= 1.346729D+00
MO Center= 2.2D-01, -4.2D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.657798 13 O s 242 9.174999 9 C s
43 -8.274268 2 N s 275 -8.048808 10 N s
215 -5.929664 8 C py 213 -5.178729 8 C s
184 5.071685 7 C s 10 -5.015086 1 O s
368 5.013009 14 O s 278 4.628372 10 N pz
Vector 187 Occ=0.000000D+00 E= 1.357370D+00
MO Center= 1.3D-01, -5.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.241979 2 N s 130 -14.128718 5 C s
184 13.863580 7 C s 159 13.087814 6 C s
304 -12.570167 11 O s 343 12.275300 13 O s
101 -11.352706 4 C s 242 -11.255236 9 C s
72 -10.952250 3 O s 131 -10.676515 5 C px
Vector 188 Occ=0.000000D+00 E= 1.383501D+00
MO Center= -1.6D-01, -3.0D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.410005 3 O s 14 -8.413761 1 O s
45 7.316679 2 N py 97 6.902491 4 C s
159 -6.456034 6 C s 244 -5.878785 9 C py
99 -5.073516 4 C py 242 -4.960178 9 C s
101 4.613288 4 C s 271 4.599682 10 N s
Vector 189 Occ=0.000000D+00 E= 1.394299D+00
MO Center= 2.2D-01, 7.9D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.066588 6 C dxx 174 -1.068026 6 C dzz
261 -0.797932 9 C dzz 257 -0.788245 9 C dxy
256 0.761385 9 C dxx 127 0.725161 5 C px
140 0.678904 5 C dxx 227 0.648166 8 C dxx
129 -0.639987 5 C pz 145 -0.636816 5 C dzz
Vector 190 Occ=0.000000D+00 E= 1.401963D+00
MO Center= 6.6D-01, -9.1D-02, 7.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.858676 10 N s 304 -11.333419 11 O s
130 -11.217107 5 C s 188 8.960352 7 C s
101 -8.692259 4 C s 213 -7.735256 8 C s
45 -7.616935 2 N py 219 7.567049 8 C py
159 7.233303 6 C s 99 6.949902 4 C py
Vector 191 Occ=0.000000D+00 E= 1.411222D+00
MO Center= -1.3D-01, -4.5D-01, -9.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.498317 10 N s 339 6.407880 13 O s
343 -6.328588 13 O s 97 -5.995121 4 C s
213 -5.628622 8 C s 242 4.792410 9 C s
68 3.852481 3 O s 159 -3.368507 6 C s
271 -3.366930 10 N s 72 -3.234719 3 O s
Vector 192 Occ=0.000000D+00 E= 1.416262D+00
MO Center= -1.5D-01, 7.7D-01, -2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.399963 6 C s 242 -9.135562 9 C s
159 8.418655 6 C s 43 7.413678 2 N s
99 -7.268244 4 C py 130 -6.842548 5 C s
126 -6.799690 5 C s 72 -6.719509 3 O s
101 -6.440963 4 C s 133 -6.299210 5 C pz
Vector 193 Occ=0.000000D+00 E= 1.426594D+00
MO Center= -1.5D-01, -2.3D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.477899 11 O s 14 11.409265 1 O s
343 -10.976426 13 O s 155 -8.667151 6 C s
300 -8.535620 11 O s 45 -7.860471 2 N py
10 -6.807046 1 O s 72 -6.108093 3 O s
339 6.123792 13 O s 276 -5.782567 10 N px
Vector 194 Occ=0.000000D+00 E= 1.432489D+00
MO Center= 5.3D-02, 9.0D-01, -3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.434125 6 C dxy 173 -1.400857 6 C dyz
156 -1.222620 6 C px 158 1.135544 6 C pz
185 1.066917 7 C px 187 -0.964977 7 C pz
141 -0.944487 5 C dxy 144 0.793253 5 C dyz
260 0.769894 9 C dyz 127 0.730397 5 C px
Vector 195 Occ=0.000000D+00 E= 1.435424D+00
MO Center= -2.4D-01, 1.4D-01, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.602578 2 N s 184 10.822254 7 C s
304 8.982647 11 O s 159 8.692819 6 C s
104 7.806558 4 C pz 72 -7.494725 3 O s
68 7.257121 3 O s 14 -7.165734 1 O s
130 -7.195123 5 C s 242 -7.171005 9 C s
Vector 196 Occ=0.000000D+00 E= 1.451430D+00
MO Center= -8.5D-01, -7.4D-04, -9.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.017040 3 O s 45 8.502454 2 N py
343 -8.270034 13 O s 126 -7.608144 5 C s
159 -7.176907 6 C s 68 -6.984504 3 O s
43 -6.767547 2 N s 275 6.436344 10 N s
101 6.278904 4 C s 184 6.309418 7 C s
Vector 197 Occ=0.000000D+00 E= 1.461997D+00
MO Center= -4.1D-01, 1.1D-01, -4.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.224175 9 C s 213 10.653833 8 C s
275 -9.671480 10 N s 14 -9.515732 1 O s
184 -8.603392 7 C s 304 7.795218 11 O s
10 7.750751 1 O s 45 7.222413 2 N py
126 -6.774523 5 C s 43 6.587393 2 N s
Vector 198 Occ=0.000000D+00 E= 1.464275D+00
MO Center= 1.3D-01, 7.3D-02, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.264360 4 C dxy 115 -1.253650 4 C dyz
199 1.208820 7 C dxy 202 -1.124875 7 C dyz
231 -0.838488 8 C dyz 228 0.788834 8 C dxy
242 0.747150 9 C s 232 -0.668790 8 C dzz
213 0.605913 8 C s 140 0.600953 5 C dxx
Vector 199 Occ=0.000000D+00 E= 1.480913D+00
MO Center= -2.6D-01, 5.6D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.171105 6 C s 213 6.398101 8 C s
368 -5.675741 14 O s 216 -4.342247 8 C pz
130 -4.288479 5 C s 159 4.283427 6 C s
214 -3.980127 8 C px 188 3.693173 7 C s
275 -3.541125 10 N s 97 -3.518219 4 C s
Vector 200 Occ=0.000000D+00 E= 1.499394D+00
MO Center= 1.1D-01, -3.4D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.246566 8 C dxy 231 -1.079239 8 C dyz
141 -0.859110 5 C dxy 144 0.766905 5 C dyz
111 -0.592550 4 C dxx 116 0.560598 4 C dzz
257 -0.540969 9 C dxy 260 0.539531 9 C dyz
272 0.526506 10 N px 232 0.510652 8 C dzz
Vector 201 Occ=0.000000D+00 E= 1.502867D+00
MO Center= 7.9D-02, -1.3D-01, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.492784 4 C py 215 -9.583993 8 C py
126 -9.308427 5 C s 214 -9.341205 8 C px
216 -9.008629 8 C pz 184 8.960204 7 C s
245 -8.958903 9 C pz 186 -8.208570 7 C py
155 7.894530 6 C s 243 -7.840787 9 C px
Vector 202 Occ=0.000000D+00 E= 1.531333D+00
MO Center= 2.6D-01, 3.2D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.603277 4 C s 213 -19.611185 8 C s
126 -12.498016 5 C s 184 11.336255 7 C s
300 -6.178060 11 O s 343 -6.188392 13 O s
304 5.277531 11 O s 72 5.043982 3 O s
128 4.967372 5 C py 278 -4.533936 10 N pz
Vector 203 Occ=0.000000D+00 E= 1.536696D+00
MO Center= 3.8D-01, 9.2D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.733117 9 C s 99 13.791288 4 C py
159 7.081802 6 C s 244 6.963973 9 C py
130 -6.747305 5 C s 126 -6.612102 5 C s
127 6.391676 5 C px 129 6.328359 5 C pz
128 4.975925 5 C py 155 -4.663540 6 C s
Vector 204 Occ=0.000000D+00 E= 1.550230D+00
MO Center= 2.0D-01, 1.7D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 27.025092 9 C s 213 -20.291603 8 C s
97 -17.822243 4 C s 216 10.114998 8 C pz
214 9.831197 8 C px 155 8.375123 6 C s
243 7.469165 9 C px 245 7.340589 9 C pz
184 -7.198379 7 C s 244 6.359226 9 C py
Vector 205 Occ=0.000000D+00 E= 1.553366D+00
MO Center= 7.6D-02, 1.0D+00, -1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 14.317874 4 C py 97 -10.631950 4 C s
242 10.165661 9 C s 215 -9.942457 8 C py
244 9.636742 9 C py 186 -8.778582 7 C py
245 -8.271601 9 C pz 155 7.643156 6 C s
184 -6.894743 7 C s 243 -6.897054 9 C px
Vector 206 Occ=0.000000D+00 E= 1.577130D+00
MO Center= 5.7D-01, -5.4D-02, 6.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.786171 9 C s 213 -14.047850 8 C s
126 -11.392768 5 C s 216 10.262818 8 C pz
271 -9.874823 10 N s 214 9.251285 8 C px
300 7.703669 11 O s 99 6.494298 4 C py
273 -5.985399 10 N py 368 5.460101 14 O s
Vector 207 Occ=0.000000D+00 E= 1.599557D+00
MO Center= 9.1D-01, 4.2D-01, 9.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.774466 4 C s 126 -13.148380 5 C s
184 11.749562 7 C s 242 -9.633675 9 C s
215 -8.472333 8 C py 186 -8.365525 7 C py
99 8.310328 4 C py 128 7.431653 5 C py
368 6.495893 14 O s 322 -6.122834 12 H s
Vector 208 Occ=0.000000D+00 E= 1.618989D+00
MO Center= 1.3D-01, 5.9D-01, 6.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.322812 8 C s 97 18.878244 4 C s
184 -13.416960 7 C s 242 -12.872836 9 C s
215 8.193295 8 C py 186 7.745365 7 C py
244 -7.636316 9 C py 39 -6.420014 2 N s
99 -5.816408 4 C py 155 5.781614 6 C s
Vector 209 Occ=0.000000D+00 E= 1.620576D+00
MO Center= -5.7D-01, 1.8D-01, -6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.416344 9 C dxy 213 1.326066 8 C s
260 -1.304671 9 C dyz 97 0.993928 4 C s
111 -0.978930 4 C dxx 156 -0.863594 6 C px
184 -0.858558 7 C s 185 0.838406 7 C px
116 0.832446 4 C dzz 141 -0.824978 5 C dxy
Vector 210 Occ=0.000000D+00 E= 1.632527D+00
MO Center= -4.9D-02, -9.0D-01, 3.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.681857 4 C dyz 141 0.660498 5 C dxy
144 -0.662565 5 C dyz 112 0.653329 4 C dxy
261 0.526226 9 C dzz 256 -0.509687 9 C dxx
358 0.500299 13 O dzz 353 -0.481352 13 O dxx
318 0.446124 11 O dyz 315 -0.441885 11 O dxy
Vector 211 Occ=0.000000D+00 E= 1.643874D+00
MO Center= -1.3D+00, 1.7D-01, -1.4D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.676640 4 C dxy 115 -0.632642 4 C dyz
28 0.540973 1 O dyz 83 -0.535195 3 O dxy
25 -0.497365 1 O dxy 86 0.438781 3 O dyz
24 -0.433884 1 O dxx 140 0.387685 5 C dxx
29 0.384966 1 O dzz 315 -0.376963 11 O dxy
Vector 212 Occ=0.000000D+00 E= 1.652102D+00
MO Center= 1.6D-01, 1.1D+00, 7.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.236610 6 C s 184 -15.236097 7 C s
126 -14.724355 5 C s 97 10.307457 4 C s
159 -8.381725 6 C s 130 7.321793 5 C s
101 6.363435 4 C s 190 -5.941981 7 C py
103 5.405551 4 C py 133 5.257518 5 C pz
Vector 213 Occ=0.000000D+00 E= 1.662043D+00
MO Center= -2.2D-02, -1.3D-01, -1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.125687 9 C s 213 -21.736154 8 C s
184 20.671478 7 C s 97 -17.811100 4 C s
155 -16.388461 6 C s 126 13.978896 5 C s
275 6.943459 10 N s 100 -4.560430 4 C pz
215 -4.538041 8 C py 43 4.438758 2 N s
Vector 214 Occ=0.000000D+00 E= 1.687157D+00
MO Center= -1.3D-01, 3.7D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.053483 5 C s 155 -16.242168 6 C s
242 9.725433 9 C s 216 8.898716 8 C pz
214 8.476232 8 C px 213 -8.184124 8 C s
245 7.499072 9 C pz 243 6.982843 9 C px
99 -6.240017 4 C py 186 6.195354 7 C py
Vector 215 Occ=0.000000D+00 E= 1.723566D+00
MO Center= -7.6D-01, 3.8D-01, -8.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.722775 2 N s 271 -6.306685 10 N s
100 5.107145 4 C pz 98 5.011045 4 C px
128 4.309840 5 C py 390 -3.721428 15 H s
215 -3.376354 8 C py 132 3.154709 5 C py
42 2.785688 2 N pz 104 2.799248 4 C pz
Vector 216 Occ=0.000000D+00 E= 1.729113D+00
MO Center= 4.2D-01, -5.0D-01, 5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.207594 4 C dxy 199 -1.200571 7 C dxy
115 -1.160369 4 C dyz 202 1.121789 7 C dyz
232 0.981479 8 C dzz 227 -0.965113 8 C dxx
144 -0.958036 5 C dyz 141 0.876334 5 C dxy
170 -0.875648 6 C dxy 174 -0.841151 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.755604D+00
MO Center= 3.8D-03, 5.1D-01, -4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.295380 7 C s 215 -6.859785 8 C py
159 5.771326 6 C s 128 5.331254 5 C py
99 5.046716 4 C py 133 -5.046428 5 C pz
186 -4.787088 7 C py 130 -4.666822 5 C s
131 -4.674108 5 C px 188 4.537112 7 C s
Vector 218 Occ=0.000000D+00 E= 1.769227D+00
MO Center= -1.1D-01, 4.4D-01, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.562827 8 C s 242 -4.746226 9 C s
159 4.492243 6 C s 130 -4.280875 5 C s
39 -3.885473 2 N s 184 -3.738003 7 C s
188 3.734936 7 C s 216 -3.348652 8 C pz
214 -3.015132 8 C px 101 -2.860412 4 C s
Vector 219 Occ=0.000000D+00 E= 1.770256D+00
MO Center= 5.4D-01, -4.9D-01, 6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.160677 9 C s 271 7.511950 10 N s
339 -5.486418 13 O s 215 4.832552 8 C py
300 3.883240 11 O s 274 -3.730663 10 N pz
272 -3.672069 10 N px 372 -2.923474 14 O s
39 2.846353 2 N s 214 2.776969 8 C px
Vector 220 Occ=0.000000D+00 E= 1.823573D+00
MO Center= -1.2D+00, 3.4D-01, -1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.157058 4 C dzz 111 1.126376 4 C dxx
257 -1.081067 9 C dxy 260 1.063093 9 C dyz
40 0.909499 2 N px 42 -0.844928 2 N pz
228 0.749801 8 C dxy 231 -0.675577 8 C dyz
141 0.630973 5 C dxy 53 0.602118 2 N dxx
Vector 221 Occ=0.000000D+00 E= 1.841517D+00
MO Center= 5.5D-01, -3.9D-01, 6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.325510 8 C dyz 228 -1.311751 8 C dxy
199 -1.264741 7 C dxy 112 1.215789 4 C dxy
202 1.218380 7 C dyz 115 -1.194129 4 C dyz
257 0.821925 9 C dxy 144 -0.804633 5 C dyz
141 0.753993 5 C dxy 261 0.751532 9 C dzz
Vector 222 Occ=0.000000D+00 E= 1.865310D+00
MO Center= -1.9D-01, 4.7D-01, -2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.097916 4 C s 271 -5.012646 10 N s
213 4.668345 8 C s 39 -4.521675 2 N s
389 3.787423 15 H s 186 3.667011 7 C py
273 -3.647387 10 N py 42 -3.627087 2 N pz
40 -3.277871 2 N px 99 -3.010299 4 C py
Vector 223 Occ=0.000000D+00 E= 1.895201D+00
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.576547 7 C s 130 5.163212 5 C s
215 -5.107898 8 C py 159 -4.590813 6 C s
242 4.142609 9 C s 271 -4.073531 10 N s
273 -4.025884 10 N py 101 3.954523 4 C s
188 -3.901878 7 C s 131 3.068764 5 C px
Vector 224 Occ=0.000000D+00 E= 1.916446D+00
MO Center= -3.8D-01, 1.5D-01, -4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.249358 2 N s 100 6.377376 4 C pz
216 6.024916 8 C pz 98 5.690973 4 C px
273 -5.684637 10 N py 271 -5.615988 10 N s
126 -5.261700 5 C s 214 5.211570 8 C px
186 5.141019 7 C py 215 -5.039780 8 C py
Vector 225 Occ=0.000000D+00 E= 1.973913D+00
MO Center= 2.4D-01, 1.1D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.160808 8 C py 186 8.707603 7 C py
99 -6.287176 4 C py 214 4.864280 8 C px
97 -4.472458 4 C s 128 -4.483642 5 C py
130 4.439279 5 C s 216 4.292932 8 C pz
158 -4.132224 6 C pz 274 -4.006520 10 N pz
Vector 226 Occ=0.000000D+00 E= 1.994434D+00
MO Center= -1.1D+00, 1.0D-01, -1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.419343 10 N s 99 6.804326 4 C py
41 -5.863666 2 N py 126 -5.142760 5 C s
39 4.358271 2 N s 68 -4.341068 3 O s
213 -3.761935 8 C s 186 -3.628666 7 C py
273 3.530210 10 N py 216 -3.502049 8 C pz
Vector 227 Occ=0.000000D+00 E= 2.020198D+00
MO Center= -1.1D+00, -8.5D-02, -1.1D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.493447 2 N s 242 -10.622901 9 C s
271 6.508412 10 N s 43 -4.936923 2 N s
216 -4.788823 8 C pz 214 -4.692361 8 C px
155 4.219419 6 C s 41 4.161424 2 N py
99 -3.957968 4 C py 186 -3.961946 7 C py
Vector 228 Occ=0.000000D+00 E= 2.037642D+00
MO Center= 5.0D-01, -1.5D-01, 5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.857591 9 C s 99 8.612042 4 C py
97 -6.058748 4 C s 213 -6.023132 8 C s
216 6.041671 8 C pz 214 5.478126 8 C px
244 5.309938 9 C py 273 -4.643600 10 N py
41 -4.545661 2 N py 322 -3.678275 12 H s
Vector 229 Occ=0.000000D+00 E= 2.053721D+00
MO Center= -2.0D-01, -3.6D-01, -1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.675048 10 N s 39 -12.288961 2 N s
242 10.740167 9 C s 213 -7.673018 8 C s
215 6.196645 8 C py 100 -5.929750 4 C pz
98 -5.583680 4 C px 245 4.712749 9 C pz
243 4.505539 9 C px 275 -3.769682 10 N s
Vector 230 Occ=0.000000D+00 E= 2.058824D+00
MO Center= 1.6D+00, -6.0D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.225118 14 O dxy 386 -1.201022 14 O dyz
199 -0.919716 7 C dxy 202 0.850306 7 C dyz
369 -0.645223 14 O px 371 0.641421 14 O pz
271 -0.611592 10 N s 272 0.589539 10 N px
327 0.582795 12 H px 242 -0.561357 9 C s
Vector 231 Occ=0.000000D+00 E= 2.073935D+00
MO Center= -3.9D-02, -4.0D-01, -7.5D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.313823 9 C s 271 -11.860405 10 N s
39 11.663656 2 N s 97 -8.141886 4 C s
99 6.269115 4 C py 244 5.846395 9 C py
216 5.557892 8 C pz 215 -4.878904 8 C py
214 4.778697 8 C px 159 4.052119 6 C s
Vector 232 Occ=0.000000D+00 E= 2.085020D+00
MO Center= 1.6D+00, -4.5D-03, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.948572 7 C dxx 203 -0.923651 7 C dzz
387 -0.868014 14 O dzz 382 0.825046 14 O dxx
276 -0.708751 10 N px 218 0.669565 8 C px
228 0.641432 8 C dxy 278 0.635305 10 N pz
231 -0.631980 8 C dyz 220 -0.604048 8 C pz
Vector 233 Occ=0.000000D+00 E= 2.121780D+00
MO Center= -6.1D-01, 2.7D-01, -6.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.888542 10 N s 215 6.537538 8 C py
213 4.556968 8 C s 242 -4.330807 9 C s
184 -4.245164 7 C s 99 -3.411140 4 C py
273 2.777270 10 N py 126 2.702060 5 C s
187 2.707308 7 C pz 185 2.629358 7 C px
Vector 234 Occ=0.000000D+00 E= 2.163918D+00
MO Center= 1.9D-01, 6.4D-02, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.116327 10 N s 184 -4.349379 7 C s
209 -4.335715 8 C s 201 4.278604 7 C dyy
238 4.093987 9 C s 114 -3.931248 4 C dyy
130 3.748882 5 C s 144 3.368137 5 C dyz
141 3.179537 5 C dxy 258 2.987401 9 C dxz
Vector 235 Occ=0.000000D+00 E= 2.186881D+00
MO Center= -2.7D-01, 6.6D-01, -3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.152864 9 C s 39 -4.973268 2 N s
99 4.270932 4 C py 271 3.557821 10 N s
130 -3.401424 5 C s 155 -3.403344 6 C s
201 2.834076 7 C dyy 129 2.728762 5 C pz
159 2.737290 6 C s 100 -2.640829 4 C pz
Vector 236 Occ=0.000000D+00 E= 2.210680D+00
MO Center= -1.7D+00, 4.2D-01, -1.9D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.046672 1 O dxy 83 -1.043205 3 O dxy
86 0.994167 3 O dyz 28 -0.968512 1 O dyz
58 0.920071 2 N dzz 53 -0.915415 2 N dxx
102 0.677155 4 C px 44 -0.648079 2 N px
40 0.630302 2 N px 104 -0.632497 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.236631D+00
MO Center= 8.8D-01, -1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.209286 8 C dxy 286 1.215330 10 N dxy
231 -1.068807 8 C dyz 289 -1.071090 10 N dyz
198 0.883526 7 C dxx 203 -0.816420 7 C dzz
314 -0.627112 11 O dxx 290 0.598644 10 N dzz
260 0.561717 9 C dyz 257 -0.557846 9 C dxy
Vector 238 Occ=0.000000D+00 E= 2.245981D+00
MO Center= 1.2D+00, -5.3D-01, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.775047 10 N s 215 4.973279 8 C py
372 -4.384990 14 O s 213 -3.083661 8 C s
322 2.974405 12 H s 321 -2.873052 12 H s
185 2.345670 7 C px 187 2.349336 7 C pz
242 2.324281 9 C s 245 2.243059 9 C pz
Vector 239 Occ=0.000000D+00 E= 2.295923D+00
MO Center= -3.1D-01, 3.6D-01, -3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.778636 16 H s 113 7.103627 4 C dxz
259 -6.732405 9 C dyy 257 -5.807175 9 C dxy
43 5.405549 2 N s 260 -5.056462 9 C dyz
184 -4.937010 7 C s 116 4.869680 4 C dzz
242 4.544422 9 C s 97 -4.405571 4 C s
Vector 240 Occ=0.000000D+00 E= 2.351307D+00
MO Center= -2.9D-01, -8.4D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.237762 2 N dxy 57 -1.177117 2 N dyz
354 0.861308 13 O dxy 357 -0.850578 13 O dyz
285 0.832501 10 N dxx 289 -0.809484 10 N dyz
290 -0.772829 10 N dzz 286 0.705191 10 N dxy
86 -0.641632 3 O dyz 83 0.612781 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.372745D+00
MO Center= 2.5D-02, 3.2D-01, -4.1D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.269111 2 N s 271 -5.290183 10 N s
231 -3.812159 8 C dyz 399 3.242755 16 H s
200 -3.136479 7 C dxz 228 -3.148682 8 C dxy
230 2.935887 8 C dyy 273 -2.800272 10 N py
126 -2.599547 5 C s 257 -2.514656 9 C dxy
Vector 242 Occ=0.000000D+00 E= 2.396828D+00
MO Center= -5.6D-01, -3.0D-01, -5.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.474764 2 N dxy 57 -1.380619 2 N dyz
112 -1.040533 4 C dxy 115 0.982324 4 C dyz
199 0.809047 7 C dxy 202 -0.796189 7 C dyz
285 -0.794553 10 N dxx 290 0.760834 10 N dzz
25 0.719894 1 O dxy 354 -0.702737 13 O dxy
Vector 243 Occ=0.000000D+00 E= 2.440278D+00
MO Center= 1.2D+00, -7.0D-01, 1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.793179 10 N s 368 -4.893773 14 O s
184 4.415779 7 C s 39 4.099010 2 N s
275 3.742541 10 N s 288 -3.567877 10 N dyy
242 -3.495845 9 C s 304 -3.497755 11 O s
155 3.418777 6 C s 230 3.413410 8 C dyy
Vector 244 Occ=0.000000D+00 E= 2.482138D+00
MO Center= -2.9D-02, 2.5D-01, -5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.296844 14 O s 39 -5.323013 2 N s
43 -3.480599 2 N s 122 3.202220 5 C s
186 3.097988 7 C py 114 -2.994176 4 C dyy
200 -2.965245 7 C dxz 230 2.936765 8 C dyy
216 2.888842 8 C pz 214 2.792742 8 C px
Vector 245 Occ=0.000000D+00 E= 2.552094D+00
MO Center= 1.2D+00, -8.5D-02, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.913865 11 O s 213 3.357599 8 C s
231 3.246083 8 C dyz 372 -3.166082 14 O s
228 3.071419 8 C dxy 39 2.929198 2 N s
321 -2.688858 12 H s 130 -2.665627 5 C s
260 2.593722 9 C dyz 215 2.531328 8 C py
Vector 246 Occ=0.000000D+00 E= 2.606439D+00
MO Center= 9.2D-01, -2.8D-01, 1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 9.839290 14 O s 271 4.459704 10 N s
39 4.109469 2 N s 321 -4.016247 12 H s
97 3.547084 4 C s 244 -3.400375 9 C py
300 -3.124393 11 O s 201 -3.102040 7 C dyy
180 -2.884253 7 C s 187 -2.389772 7 C pz
Vector 247 Occ=0.000000D+00 E= 2.618563D+00
MO Center= 3.4D-01, -3.3D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.745606 14 O s 300 5.195351 11 O s
275 4.779227 10 N s 10 4.351429 1 O s
39 -3.446161 2 N s 155 -3.133818 6 C s
201 -2.956518 7 C dyy 271 -2.898925 10 N s
180 -2.734827 7 C s 339 2.742623 13 O s
Vector 248 Occ=0.000000D+00 E= 2.641254D+00
MO Center= -1.0D+00, 6.2D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.997711 2 N s 68 -6.112730 3 O s
10 -5.686913 1 O s 43 -5.281226 2 N s
300 4.549938 11 O s 271 -3.527504 10 N s
70 -3.039589 3 O py 275 2.947455 10 N s
12 2.870270 1 O py 242 2.467930 9 C s
Vector 249 Occ=0.000000D+00 E= 2.664125D+00
MO Center= 3.2D-01, -1.6D+00, 5.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.205193 13 O s 273 4.691014 10 N py
242 -4.623050 9 C s 216 -4.381482 8 C pz
214 -4.149511 8 C px 341 3.662295 13 O py
272 3.344391 10 N px 322 3.142154 12 H s
274 3.113377 10 N pz 300 -3.127111 11 O s
Vector 250 Occ=0.000000D+00 E= 2.669974D+00
MO Center= -9.4D-01, 8.6D-02, -1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.622481 2 N py 68 7.420437 3 O s
10 -6.559431 1 O s 99 -6.569883 4 C py
242 -4.338446 9 C s 215 3.974506 8 C py
275 3.448003 10 N s 130 -3.368481 5 C s
300 3.300563 11 O s 372 -2.970061 14 O s
Vector 251 Occ=0.000000D+00 E= 2.724817D+00
MO Center= -4.9D-02, -6.4D-01, 9.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.464572 9 C s 339 -7.085663 13 O s
300 6.478852 11 O s 184 -5.905336 7 C s
214 5.642527 8 C px 216 5.554662 8 C pz
272 -5.319218 10 N px 274 -5.309516 10 N pz
215 4.687303 8 C py 41 -4.238705 2 N py
Vector 252 Occ=0.000000D+00 E= 2.740892D+00
MO Center= 1.4D-01, 5.9D-01, 9.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.483707 9 C px 210 0.476720 8 C px
181 0.453750 7 C px 94 0.440007 4 C px
183 -0.429051 7 C pz 212 -0.419581 8 C pz
235 -0.407874 9 C px 96 -0.402193 4 C pz
206 -0.402003 8 C px 241 -0.403392 9 C pz
Vector 253 Occ=0.000000D+00 E= 2.760019D+00
MO Center= -1.9D-01, 4.6D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.407439 10 N s 41 -4.044887 2 N py
115 -3.973270 4 C dyz 112 -3.788707 4 C dxy
68 -3.637459 3 O s 399 3.494788 16 H s
10 2.910583 1 O s 130 -2.780437 5 C s
343 -2.677273 13 O s 188 2.624323 7 C s
Vector 254 Occ=0.000000D+00 E= 2.841312D+00
MO Center= -1.6D+00, 3.8D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.457648 2 N s 39 4.955284 2 N s
213 4.533523 8 C s 126 -4.077111 5 C s
114 -3.703551 4 C dyy 14 -3.561032 1 O s
72 -3.415772 3 O s 155 3.360617 6 C s
245 -3.116845 9 C pz 271 -3.050094 10 N s
Vector 255 Occ=0.000000D+00 E= 2.877108D+00
MO Center= 1.2D+00, -1.2D+00, 1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.662130 14 O s 271 -7.676514 10 N s
242 5.174950 9 C s 275 -4.956894 10 N s
155 -4.897165 6 C s 184 3.819414 7 C s
321 -3.803294 12 H s 186 3.607251 7 C py
304 3.614527 11 O s 97 -3.414627 4 C s
Vector 256 Occ=0.000000D+00 E= 2.879577D+00
MO Center= 4.1D-01, -1.9D-01, 4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.316276 9 C s 322 2.784812 12 H s
399 -2.612704 16 H s 126 -2.574031 5 C s
259 2.433985 9 C dyy 159 2.363344 6 C s
257 2.328787 9 C dxy 115 2.303058 4 C dyz
229 -2.278211 8 C dxz 228 2.213391 8 C dxy
Vector 257 Occ=0.000000D+00 E= 2.953226D+00
MO Center= -1.7D-01, 1.5D-01, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.891900 4 C px 210 -0.876558 8 C px
96 -0.840277 4 C pz 212 0.825293 8 C pz
90 -0.632353 4 C px 206 0.617963 8 C px
92 0.595085 4 C pz 208 -0.580975 8 C pz
44 0.377377 2 N px 123 0.375729 5 C px
Vector 258 Occ=0.000000D+00 E= 2.953973D+00
MO Center= -1.5D-01, 1.4D+00, -2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.983461 5 C px 125 -0.925503 5 C pz
119 -0.726013 5 C px 121 0.683356 5 C pz
112 -0.570954 4 C dxy 115 0.530471 4 C dyz
181 -0.456470 7 C px 94 -0.432695 4 C px
183 0.430554 7 C pz 96 0.406036 4 C pz
Vector 259 Occ=0.000000D+00 E= 2.982458D+00
MO Center= 5.6D-01, 3.0D-01, 5.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.964791 7 C px 183 -0.911955 7 C pz
239 -0.703283 9 C px 177 -0.679938 7 C px
241 0.658696 9 C pz 179 0.640618 7 C pz
235 0.492850 9 C px 237 -0.463944 9 C pz
227 -0.426151 8 C dxx 232 0.415423 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.993600D+00
MO Center= 2.3D-01, 6.7D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.806080 6 C px 154 -0.758027 6 C pz
239 0.657261 9 C px 210 -0.636627 8 C px
241 -0.618504 9 C pz 148 -0.597280 6 C px
212 0.597270 8 C pz 150 0.562203 6 C pz
94 -0.467226 4 C px 235 -0.459057 9 C px
Vector 261 Occ=0.000000D+00 E= 3.030789D+00
MO Center= 1.6D+00, -4.1D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.509949 10 N s 322 -3.347024 12 H s
184 2.893700 7 C s 300 -2.690905 11 O s
368 2.449295 14 O s 159 -2.271705 6 C s
219 2.282080 8 C py 321 2.009187 12 H s
339 1.798917 13 O s 220 -1.647499 8 C pz
Vector 262 Occ=0.000000D+00 E= 3.134137D+00
MO Center= -3.7D-01, 9.6D-01, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.445085 8 C s 126 5.341071 5 C s
389 4.942775 15 H s 215 4.308856 8 C py
242 -4.268837 9 C s 244 -4.163145 9 C py
399 -4.149612 16 H s 128 -3.941862 5 C py
343 3.760486 13 O s 14 -3.334698 1 O s
Vector 263 Occ=0.000000D+00 E= 3.166399D+00
MO Center= 2.2D-01, 6.0D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.725112 2 N py 72 3.743440 3 O s
213 2.782048 8 C s 242 -2.778339 9 C s
14 -2.212838 1 O s 343 -1.981105 13 O s
249 -1.943153 9 C pz 278 -1.763703 10 N pz
276 -1.747630 10 N px 43 -1.726224 2 N s
Vector 264 Occ=0.000000D+00 E= 3.200598D+00
MO Center= 8.2D-02, 6.7D-01, 2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.597572 9 C dxy 260 -0.585423 9 C dyz
181 0.553160 7 C px 152 -0.547393 6 C px
218 -0.533701 8 C px 102 -0.522865 4 C px
183 -0.522605 7 C pz 154 0.517749 6 C pz
123 0.506111 5 C px 220 0.501722 8 C pz
Vector 265 Occ=0.000000D+00 E= 3.216652D+00
MO Center= 1.1D-01, 6.1D-01, 6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.550093 4 C dxy 109 -0.519600 4 C dyz
193 0.506363 7 C dxy 196 -0.470470 7 C dyz
112 -0.464555 4 C dxy 115 0.428088 4 C dyz
255 -0.409145 9 C dzz 250 0.383731 9 C dxx
221 -0.374420 8 C dxx 226 0.362907 8 C dzz
Vector 266 Occ=0.000000D+00 E= 3.264211D+00
MO Center= 2.6D-01, 8.9D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.550953 6 C px 154 -0.511222 6 C pz
98 -0.402606 4 C px 164 0.397962 6 C dxy
167 -0.393044 6 C dyz 254 0.394640 9 C dyz
148 -0.387445 6 C px 135 0.380818 5 C dxy
150 0.359025 6 C pz 170 -0.360687 6 C dxy
Vector 267 Occ=0.000000D+00 E= 3.266563D+00
MO Center= -3.7D-01, 3.1D-01, -4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.474411 9 C s 213 -6.593178 8 C s
126 6.233273 5 C s 97 -5.858815 4 C s
43 5.401419 2 N s 184 5.300604 7 C s
72 -3.752199 3 O s 343 -3.453728 13 O s
244 3.404478 9 C py 215 -3.082409 8 C py
Vector 268 Occ=0.000000D+00 E= 3.317942D+00
MO Center= 6.8D-01, -1.2D+00, 8.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.918264 10 N s 304 -8.078015 11 O s
300 7.065781 11 O s 213 5.604865 8 C s
72 4.775586 3 O s 159 -4.663280 6 C s
339 4.456827 13 O s 368 -3.835197 14 O s
68 -3.805905 3 O s 242 -3.487545 9 C s
Vector 269 Occ=0.000000D+00 E= 3.360613D+00
MO Center= -1.8D-01, -3.2D-02, -1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.505849 2 N s 242 -9.998898 9 C s
14 -7.063957 1 O s 343 6.541725 13 O s
213 6.152430 8 C s 368 -5.757338 14 O s
97 5.490910 4 C s 10 4.680783 1 O s
68 4.662391 3 O s 339 -4.661774 13 O s
Vector 270 Occ=0.000000D+00 E= 3.383239D+00
MO Center= -1.4D+00, 7.8D-01, -1.6D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.510502 1 O s 72 -10.111186 3 O s
10 -10.007003 1 O s 45 -8.792449 2 N py
68 8.034550 3 O s 242 -4.034725 9 C s
213 3.987374 8 C s 368 -3.796889 14 O s
99 -2.897225 4 C py 126 2.813347 5 C s
Vector 271 Occ=0.000000D+00 E= 3.394197D+00
MO Center= 1.1D+00, -1.1D+00, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.218828 11 O s 300 -12.100122 11 O s
343 -9.918622 13 O s 339 7.150410 13 O s
278 -7.052817 10 N pz 276 -6.972895 10 N px
14 -5.583800 1 O s 72 5.369439 3 O s
368 -5.316244 14 O s 45 5.160726 2 N py
Vector 272 Occ=0.000000D+00 E= 3.412300D+00
MO Center= -5.4D-01, -3.3D-01, -5.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.881114 3 O s 43 7.731443 2 N s
343 -7.275540 13 O s 68 6.257921 3 O s
339 5.559521 13 O s 275 4.713074 10 N s
97 4.432250 4 C s 368 4.083398 14 O s
188 3.466948 7 C s 45 -2.870338 2 N py
Vector 273 Occ=0.000000D+00 E= 3.422970D+00
MO Center= -2.1D-01, 1.8D-01, -2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.360367 9 C s 343 7.159548 13 O s
159 6.628901 6 C s 339 -6.339933 13 O s
130 -6.127409 5 C s 275 -5.758538 10 N s
101 -4.348931 4 C s 190 3.536741 7 C py
131 -3.479628 5 C px 133 -3.496813 5 C pz
Vector 274 Occ=0.000000D+00 E= 3.437831D+00
MO Center= -5.0D-02, 5.6D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.606208 9 C s 130 3.828506 5 C s
39 -3.607388 2 N s 159 -3.527042 6 C s
133 3.428747 5 C pz 131 3.281014 5 C px
188 -3.229556 7 C s 97 -3.112447 4 C s
101 2.841952 4 C s 343 2.759174 13 O s
Vector 275 Occ=0.000000D+00 E= 3.441552D+00
MO Center= -1.6D-01, 6.8D-01, -2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.734973 4 C dxy 251 0.738339 9 C dxy
254 -0.732792 9 C dyz 135 0.603804 5 C dxy
115 -0.600055 4 C dyz 260 0.539329 9 C dyz
257 -0.532093 9 C dxy 138 -0.510043 5 C dyz
106 -0.496388 4 C dxy 140 0.458365 5 C dxx
Vector 276 Occ=0.000000D+00 E= 3.461428D+00
MO Center= -1.0D-01, 7.0D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.317596 4 C s 43 -4.532418 2 N s
126 -4.334549 5 C s 242 -3.944797 9 C s
159 -3.830915 6 C s 130 3.604575 5 C s
72 3.260318 3 O s 93 -3.215632 4 C s
389 -3.078392 15 H s 101 2.993736 4 C s
Vector 277 Occ=0.000000D+00 E= 3.475282D+00
MO Center= 3.1D-01, 8.7D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.781614 7 C dxy 196 -0.734402 7 C dyz
199 -0.661244 7 C dxy 202 0.613186 7 C dyz
167 0.523732 6 C dyz 164 -0.516801 6 C dxy
214 -0.479716 8 C px 243 0.479521 9 C px
216 0.452094 8 C pz 245 -0.441741 9 C pz
Vector 278 Occ=0.000000D+00 E= 3.498160D+00
MO Center= 3.8D-01, 6.0D-01, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.938004 2 N s 97 -0.737977 4 C s
187 -0.594023 7 C pz 133 -0.566625 5 C pz
104 0.549060 4 C pz 197 0.544075 7 C dzz
368 0.536618 14 O s 130 -0.522815 5 C s
203 -0.520231 7 C dzz 159 0.517560 6 C s
Vector 279 Occ=0.000000D+00 E= 3.500151D+00
MO Center= 1.1D-02, 9.1D-01, -7.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.775463 2 N s 97 -5.968422 4 C s
368 4.462768 14 O s 130 -4.115896 5 C s
159 3.986463 6 C s 14 -3.879631 1 O s
10 3.636532 1 O s 242 3.521416 9 C s
133 -3.462115 5 C pz 131 -3.370378 5 C px
Vector 280 Occ=0.000000D+00 E= 3.530872D+00
MO Center= 2.9D-01, 3.0D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.078512 9 C s 155 -7.576286 6 C s
275 -5.830807 10 N s 368 4.204290 14 O s
339 -3.956113 13 O s 99 3.106027 4 C py
151 2.818199 6 C s 229 2.800757 8 C dxz
216 2.769267 8 C pz 304 2.778410 11 O s
Vector 281 Occ=0.000000D+00 E= 3.532338D+00
MO Center= 1.8D-01, 7.5D-01, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.671014 5 C dxy 138 -0.645605 5 C dyz
141 -0.487688 5 C dxy 192 -0.473687 7 C dxx
144 0.467766 5 C dyz 98 -0.449547 4 C px
222 0.447821 8 C dxy 197 0.441487 7 C dzz
199 0.422548 7 C dxy 228 -0.423260 8 C dxy
Vector 282 Occ=0.000000D+00 E= 3.594619D+00
MO Center= -9.6D-02, 1.9D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.249294 9 C s 97 -7.863068 4 C s
213 -4.999158 8 C s 244 4.183224 9 C py
100 -3.419484 4 C pz 238 -3.432039 9 C s
155 -3.413754 6 C s 98 -3.046706 4 C px
126 2.877588 5 C s 72 2.420522 3 O s
Vector 283 Occ=0.000000D+00 E= 3.618047D+00
MO Center= 1.7D-01, 9.1D-01, 9.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.919765 5 C s 213 -4.866488 8 C s
275 4.112918 10 N s 130 -3.825156 5 C s
271 3.295721 10 N s 43 -3.109387 2 N s
304 -3.065660 11 O s 188 3.023707 7 C s
372 -2.819953 14 O s 162 -2.734769 6 C pz
Vector 284 Occ=0.000000D+00 E= 3.631504D+00
MO Center= 4.8D-01, 8.3D-01, 4.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.330797 6 C s 368 4.123025 14 O s
215 -3.605142 8 C py 213 -3.530985 8 C s
186 -3.320410 7 C py 130 -2.854732 5 C s
129 -2.692619 5 C pz 126 -2.613133 5 C s
14 -2.509335 1 O s 127 -2.412455 5 C px
Vector 285 Occ=0.000000D+00 E= 3.659980D+00
MO Center= 5.7D-02, 3.0D-01, 3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.745397 4 C dxy 112 -0.745599 4 C dxy
115 0.716164 4 C dyz 109 -0.701587 4 C dyz
227 -0.656090 8 C dxx 232 0.632730 8 C dzz
221 0.593829 8 C dxx 226 -0.567586 8 C dzz
245 0.511950 9 C pz 199 -0.498633 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.667905D+00
MO Center= -2.6D-01, 6.4D-01, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.598908 5 C s 99 -7.048305 4 C py
213 -5.776846 8 C s 245 4.608384 9 C pz
243 4.397062 9 C px 41 3.773952 2 N py
39 -3.738884 2 N s 216 3.154112 8 C pz
98 -2.991078 4 C px 214 2.974252 8 C px
Vector 287 Occ=0.000000D+00 E= 3.683688D+00
MO Center= 1.2D-01, 4.9D-01, 8.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.152012 4 C py 126 -4.958108 5 C s
184 4.716909 7 C s 186 -4.122022 7 C py
215 -3.781104 8 C py 214 -3.283528 8 C px
216 -3.131033 8 C pz 128 2.731350 5 C py
155 2.700158 6 C s 245 -2.423559 9 C pz
Vector 288 Occ=0.000000D+00 E= 3.705822D+00
MO Center= 3.5D-01, 8.2D-01, 3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.568259 7 C s 275 -2.502587 10 N s
213 1.871981 8 C s 214 -1.808690 8 C px
159 1.606051 6 C s 97 -1.579152 4 C s
304 1.446456 11 O s 300 -1.426300 11 O s
43 1.373035 2 N s 242 -1.378804 9 C s
Vector 289 Occ=0.000000D+00 E= 3.705873D+00
MO Center= 6.7D-01, 4.9D-01, 6.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.896076 7 C s 275 -5.779574 10 N s
213 4.330113 8 C s 97 -3.699890 4 C s
159 3.692284 6 C s 216 -3.590270 8 C pz
214 -3.454521 8 C px 304 3.331705 11 O s
300 -3.295144 11 O s 242 -3.189523 9 C s
Vector 290 Occ=0.000000D+00 E= 3.717662D+00
MO Center= 3.7D-01, 3.0D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.408767 8 C dxy 231 -1.222565 8 C dyz
222 -1.029660 8 C dxy 225 0.921220 8 C dyz
198 0.677022 7 C dxx 203 -0.634157 7 C dzz
141 -0.456971 5 C dxy 192 -0.450718 7 C dxx
276 -0.445969 10 N px 278 0.438287 10 N pz
Vector 291 Occ=0.000000D+00 E= 3.731144D+00
MO Center= -5.9D-02, 8.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.833329 9 C dxy 260 -0.717074 9 C dyz
251 -0.603464 9 C dxy 116 0.593361 4 C dzz
111 -0.566917 4 C dxx 254 0.528200 9 C dyz
163 0.495320 6 C dxx 110 -0.489662 4 C dzz
168 -0.470233 6 C dzz 98 -0.464443 4 C px
Vector 292 Occ=0.000000D+00 E= 3.758876D+00
MO Center= 5.1D-01, 6.6D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.967380 4 C s 155 13.373915 6 C s
242 -12.736375 9 C s 126 -12.637306 5 C s
184 -12.394482 7 C s 213 11.522035 8 C s
244 -8.233100 9 C py 215 7.417031 8 C py
100 5.042926 4 C pz 98 4.583876 4 C px
Vector 293 Occ=0.000000D+00 E= 3.760962D+00
MO Center= -5.7D-02, 6.3D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.782225 6 C dyz 116 -0.750553 4 C dzz
170 -0.736803 6 C dxy 111 0.724116 4 C dxx
141 0.726416 5 C dxy 257 -0.710223 9 C dxy
231 -0.652818 8 C dyz 127 -0.644068 5 C px
158 -0.623075 6 C pz 144 -0.605541 5 C dyz
Vector 294 Occ=0.000000D+00 E= 3.811639D+00
MO Center= 5.4D-02, 6.2D-01, -1.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.465751 4 C s 126 -7.511541 5 C s
155 5.386423 6 C s 128 4.417022 5 C py
242 -3.164421 9 C s 98 2.936660 4 C px
100 2.923392 4 C pz 186 -2.815143 7 C py
157 -2.570811 6 C py 244 -2.270425 9 C py
Vector 295 Occ=0.000000D+00 E= 3.860899D+00
MO Center= 6.4D-01, 1.3D+00, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.598957 6 C s 184 -14.890318 7 C s
213 10.704346 8 C s 126 -9.093245 5 C s
215 6.797146 8 C py 97 5.789673 4 C s
242 -5.730737 9 C s 187 5.354080 7 C pz
185 5.163561 7 C px 157 -4.462607 6 C py
Vector 296 Occ=0.000000D+00 E= 3.868308D+00
MO Center= 8.8D-02, 4.9D-01, 4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.660939 9 C s 184 -3.487607 7 C s
126 -3.425800 5 C s 399 -3.376922 16 H s
112 -2.682748 4 C dxy 115 -2.637440 4 C dyz
258 2.641335 9 C dxz 99 2.366541 4 C py
41 -2.325894 2 N py 10 2.312456 1 O s
Vector 297 Occ=0.000000D+00 E= 3.872293D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.157305 4 C dxy 115 -0.855358 4 C dyz
199 -0.827580 7 C dxy 202 0.733049 7 C dyz
174 -0.715934 6 C dzz 140 0.691642 5 C dxx
256 -0.617998 9 C dxx 106 -0.600793 4 C dxy
145 -0.590562 5 C dzz 227 -0.585100 8 C dxx
Vector 298 Occ=0.000000D+00 E= 3.903018D+00
MO Center= 1.9D-01, -8.9D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.957158 10 N px 270 -0.899316 10 N pz
264 -0.717481 10 N px 218 -0.689221 8 C px
266 0.674201 10 N pz 220 0.646243 8 C pz
276 0.622964 10 N px 36 -0.618640 2 N px
38 0.580111 2 N pz 278 -0.579921 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.913675D+00
MO Center= 7.7D-02, 6.6D-01, 1.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.313394 9 C s 213 -5.403082 8 C s
155 -4.957515 6 C s 97 -4.313497 4 C s
184 3.541174 7 C s 99 3.195145 4 C py
144 -2.581976 5 C dyz 141 -2.399956 5 C dxy
186 2.353411 7 C py 202 -2.311063 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.928685D+00
MO Center= -8.7D-01, 2.7D-01, -9.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.987695 2 N px 38 -0.926751 2 N pz
32 -0.727037 2 N px 260 0.707584 9 C dyz
257 -0.687204 9 C dxy 34 0.682818 2 N pz
102 -0.658252 4 C px 104 0.621724 4 C pz
98 0.597674 4 C px 100 -0.598736 4 C pz
Vector 301 Occ=0.000000D+00 E= 3.964766D+00
MO Center= 4.0D-01, 5.2D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.074516 8 C s 97 -2.471537 4 C s
201 -2.320337 7 C dyy 184 -2.199465 7 C s
43 1.983411 2 N s 122 1.948354 5 C s
142 1.856081 5 C dxz 180 -1.755153 7 C s
258 1.698379 9 C dxz 215 1.634785 8 C py
Vector 302 Occ=0.000000D+00 E= 3.978128D+00
MO Center= 1.8D+00, -1.9D-02, 1.9D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.960122 7 C dxy 202 -0.926429 7 C dyz
324 -0.814125 12 H px 218 -0.790585 8 C px
326 0.767639 12 H pz 220 0.747419 8 C pz
189 0.598587 7 C px 191 -0.569063 7 C pz
327 0.534149 12 H px 231 -0.524004 8 C dyz
Vector 303 Occ=0.000000D+00 E= 4.058438D+00
MO Center= 7.3D-02, 8.2D-01, -1.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.530695 7 C s 213 -3.642872 8 C s
115 -3.221565 4 C dyz 242 2.963055 9 C s
155 -2.896720 6 C s 142 -2.781756 5 C dxz
112 -2.723880 4 C dxy 202 -2.483842 7 C dyz
97 -2.326365 4 C s 114 2.239918 4 C dyy
Vector 304 Occ=0.000000D+00 E= 4.110314D+00
MO Center= -7.1D-01, -1.3D+00, -6.4D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.838007 16 H px 404 -0.786703 16 H pz
405 -0.764275 16 H px 407 0.718258 16 H pz
257 -0.674415 9 C dxy 260 0.668798 9 C dyz
254 -0.587768 9 C dyz 251 0.583348 9 C dxy
218 -0.354970 8 C px 220 0.326499 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.127102D+00
MO Center= -5.5D-01, 2.6D+00, -8.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.858104 15 H px 394 -0.781681 15 H pz
395 -0.742455 15 H px 397 0.677214 15 H pz
144 -0.545549 5 C dyz 135 -0.542572 5 C dxy
213 -0.534393 8 C s 126 0.507642 5 C s
127 0.508349 5 C px 97 -0.501232 4 C s
Vector 306 Occ=0.000000D+00 E= 4.129056D+00
MO Center= -9.0D-02, 4.4D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.423510 8 C s 97 8.333022 4 C s
126 -7.973648 5 C s 155 6.989994 6 C s
184 -6.447628 7 C s 242 -6.237092 9 C s
257 -4.015181 9 C dxy 201 3.908130 7 C dyy
209 -3.766706 8 C s 114 -3.718523 4 C dyy
Vector 307 Occ=0.000000D+00 E= 4.200434D+00
MO Center= 3.6D-01, 4.2D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.042423 9 C s 213 -5.854530 8 C s
216 3.401968 8 C pz 260 -3.287372 9 C dyz
257 -3.222128 9 C dxy 214 3.204211 8 C px
126 -3.092348 5 C s 399 3.107025 16 H s
339 -2.841977 13 O s 122 2.463742 5 C s
Vector 308 Occ=0.000000D+00 E= 4.216972D+00
MO Center= 1.4D-02, 7.6D-02, 8.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.754052 8 C s 184 5.597447 7 C s
231 3.020298 8 C dyz 126 -2.787366 5 C s
186 -2.521169 7 C py 228 2.517676 8 C dxy
113 2.356041 4 C dxz 214 -2.237860 8 C px
216 -2.191247 8 C pz 273 2.084033 10 N py
Vector 309 Occ=0.000000D+00 E= 4.227197D+00
MO Center= 8.3D-02, 1.1D+00, -1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.969909 9 C s 389 -5.144721 15 H s
97 -4.537654 4 C s 99 3.997764 4 C py
144 -3.972606 5 C dyz 143 3.598812 5 C dyy
141 -3.207302 5 C dxy 122 2.854713 5 C s
126 -2.727079 5 C s 113 -2.503989 4 C dxz
Vector 310 Occ=0.000000D+00 E= 4.302260D+00
MO Center= 4.8D-01, 4.4D-01, 4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.102979 9 C s 399 5.236702 16 H s
238 -5.011847 9 C s 155 -4.772235 6 C s
259 -4.648335 9 C dyy 151 3.330161 6 C s
122 -3.310508 5 C s 97 -2.954590 4 C s
201 -2.855237 7 C dyy 113 2.811092 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.340486D+00
MO Center= 8.9D-02, 9.2D-02, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.627953 8 C s 155 -4.782166 6 C s
271 -2.694365 10 N s 99 2.646972 4 C py
245 -2.235338 9 C pz 126 2.065372 5 C s
243 -1.942465 9 C px 244 1.744861 9 C py
275 -1.751381 10 N s 127 1.654110 5 C px
Vector 312 Occ=0.000000D+00 E= 4.357829D+00
MO Center= -4.5D-01, 1.0D+00, -5.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.888822 4 C s 242 -5.482702 9 C s
184 3.641721 7 C s 155 -3.160518 6 C s
126 -2.760375 5 C s 201 -2.129400 7 C dyy
151 1.697385 6 C s 93 -1.672468 4 C s
128 1.653006 5 C py 127 1.632305 5 C px
Vector 313 Occ=0.000000D+00 E= 4.384186D+00
MO Center= 1.0D+00, -4.8D-02, 1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.776304 16 H s 238 3.576303 9 C s
259 3.463181 9 C dyy 322 3.151027 12 H s
275 2.886134 10 N s 180 2.862281 7 C s
372 -2.508287 14 O s 304 -2.445117 11 O s
184 -2.269581 7 C s 201 2.188571 7 C dyy
Vector 314 Occ=0.000000D+00 E= 4.403912D+00
MO Center= 3.8D-01, 3.5D-02, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.577088 9 C s 97 -3.117575 4 C s
155 3.130113 6 C s 213 -3.107586 8 C s
99 2.986779 4 C py 186 -2.860066 7 C py
126 -2.296674 5 C s 231 -2.154519 8 C dyz
228 -1.776837 8 C dxy 244 1.755435 9 C py
Vector 315 Occ=0.000000D+00 E= 4.456847D+00
MO Center= 7.2D-01, 4.9D-01, 7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.737528 5 C s 97 4.443412 4 C s
155 3.674560 6 C s 114 -2.783572 4 C dyy
184 -2.451511 7 C s 151 -2.006475 6 C s
244 -1.838389 9 C py 113 1.765618 4 C dxz
202 -1.680704 7 C dyz 199 -1.522079 7 C dxy
Vector 316 Occ=0.000000D+00 E= 4.511865D+00
MO Center= 7.3D-01, 3.4D-01, 7.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.590152 4 C s 213 -3.197249 8 C s
368 2.829832 14 O s 114 -2.705743 4 C dyy
159 -2.561915 6 C s 130 2.447456 5 C s
187 -2.176970 7 C pz 185 -2.148018 7 C px
113 2.064375 4 C dxz 128 1.911233 5 C py
Vector 317 Occ=0.000000D+00 E= 4.551039D+00
MO Center= -3.9D-02, -3.6D-02, -3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.519343 5 C s 159 -3.345659 6 C s
155 3.032622 6 C s 101 2.498625 4 C s
133 2.403576 5 C pz 188 -2.361698 7 C s
190 -2.363220 7 C py 131 2.287104 5 C px
103 2.156341 4 C py 304 2.067795 11 O s
Vector 318 Occ=0.000000D+00 E= 4.602095D+00
MO Center= -7.4D-01, 3.8D-01, -8.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.021532 4 C py 215 -4.946799 8 C py
244 4.639043 9 C py 186 -4.358304 7 C py
242 4.240104 9 C s 97 -3.589329 4 C s
245 -3.317118 9 C pz 213 -2.910494 8 C s
243 -2.696776 9 C px 127 2.641589 5 C px
Vector 319 Occ=0.000000D+00 E= 4.633238D+00
MO Center= 2.2D-01, -2.7D-01, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.547129 8 C s 99 5.365475 4 C py
231 -5.253101 8 C dyz 260 -5.099300 9 C dyz
257 -5.032055 9 C dxy 228 -4.920202 8 C dxy
126 -4.261829 5 C s 114 -4.128803 4 C dyy
186 -4.043921 7 C py 245 -4.043441 9 C pz
Vector 320 Occ=0.000000D+00 E= 4.762907D+00
MO Center= 1.1D-01, 3.3D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.306861 7 C s 97 -3.050185 4 C s
126 -2.971510 5 C s 389 2.806950 15 H s
368 -2.527402 14 O s 200 2.357573 7 C dxz
93 2.095878 4 C s 143 -1.865452 5 C dyy
130 -1.838530 5 C s 242 -1.823897 9 C s
Vector 321 Occ=0.000000D+00 E= 4.834384D+00
MO Center= -2.6D-01, -2.3D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.746777 16 H s 259 -4.112338 9 C dyy
242 -3.111057 9 C s 230 2.908327 8 C dyy
257 -2.909326 9 C dxy 238 -2.622258 9 C s
209 2.584963 8 C s 93 2.422097 4 C s
260 -2.312773 9 C dyz 113 2.240762 4 C dxz
Vector 322 Occ=0.000000D+00 E= 4.855722D+00
MO Center= -3.1D-01, 4.1D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.023660 6 C s 242 -3.619272 9 C s
389 -3.343682 15 H s 271 3.074204 10 N s
151 -2.257568 6 C s 39 2.219806 2 N s
143 1.965144 5 C dyy 144 -1.953344 5 C dyz
184 -1.951214 7 C s 238 1.864616 9 C s
Vector 323 Occ=0.000000D+00 E= 4.935118D+00
MO Center= 4.2D-01, -1.3D+00, 5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.828336 10 N dxx 284 -0.783796 10 N dzz
285 -0.781390 10 N dxx 290 0.732881 10 N dzz
283 -0.536624 10 N dyz 289 0.533171 10 N dyz
48 0.514570 2 N dxy 54 -0.480212 2 N dxy
227 0.453537 8 C dxx 51 -0.437216 2 N dyz
Vector 324 Occ=0.000000D+00 E= 4.942512D+00
MO Center= -2.2D-01, -1.7D-01, -2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.827874 2 N s 271 -3.790315 10 N s
213 2.448103 8 C s 273 -1.973076 10 N py
126 -1.795893 5 C s 230 1.625319 8 C dyy
114 -1.361845 4 C dyy 97 -1.344394 4 C s
231 -1.349788 8 C dyz 300 1.341860 11 O s
Vector 325 Occ=0.000000D+00 E= 4.945798D+00
MO Center= -1.1D+00, 2.4D-02, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.215447 2 N dxy 54 -1.176065 2 N dxy
51 -1.118729 2 N dyz 57 1.084914 2 N dyz
112 0.789121 4 C dxy 115 -0.750994 4 C dyz
280 -0.636046 10 N dxy 283 0.637964 10 N dyz
289 -0.570625 10 N dyz 286 0.561986 10 N dxy
Vector 326 Occ=0.000000D+00 E= 4.964693D+00
MO Center= -5.3D-02, -9.0D-01, 3.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.081234 10 N dxy 283 -0.958209 10 N dyz
286 -0.961323 10 N dxy 289 0.854714 10 N dyz
51 -0.560711 2 N dyz 57 0.539374 2 N dyz
228 -0.532724 8 C dxy 48 0.506347 2 N dxy
47 0.497241 2 N dxx 54 -0.496638 2 N dxy
Vector 327 Occ=0.000000D+00 E= 4.974839D+00
MO Center= -9.6D-01, -1.1D-01, -1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.830296 2 N dxx 52 -0.827026 2 N dzz
53 -0.726812 2 N dxx 58 0.723178 2 N dzz
280 -0.572935 10 N dxy 286 0.499526 10 N dxy
283 0.464461 10 N dyz 284 -0.435604 10 N dzz
289 -0.401796 10 N dyz 290 0.396669 10 N dzz
Vector 328 Occ=0.000000D+00 E= 5.104890D+00
MO Center= 9.9D-01, -1.8D+00, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.870736 11 O px 299 -0.817355 11 O pz
293 -0.711423 11 O px 295 0.668089 11 O pz
301 -0.568586 11 O px 336 -0.556203 13 O px
303 0.533980 11 O pz 338 0.520931 13 O pz
332 0.459596 13 O px 334 -0.430348 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.126999D+00
MO Center= -7.9D-01, -4.6D-01, -8.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.640264 3 O px 67 -0.600901 3 O pz
297 -0.602381 11 O px 7 -0.568773 1 O px
299 0.565791 11 O pz 9 0.533907 1 O pz
61 -0.525203 3 O px 63 0.492956 3 O pz
293 0.485189 11 O px 3 0.467490 1 O px
Vector 330 Occ=0.000000D+00 E= 5.130649D+00
MO Center= -1.4D-01, -1.5D+00, -4.5D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.874663 13 O px 338 -0.822194 13 O pz
332 -0.707754 13 O px 334 0.665436 13 O pz
340 -0.628012 13 O px 342 0.591192 13 O pz
276 -0.567886 10 N px 7 -0.528297 1 O px
278 0.528706 10 N pz 9 0.495797 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.140196D+00
MO Center= -2.0D+00, 4.6D-01, -2.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.805636 3 O px 67 -0.758951 3 O pz
7 0.743540 1 O px 44 -0.713829 2 N px
9 -0.698241 1 O pz 46 0.667665 2 N pz
61 -0.649998 3 O px 63 0.612256 3 O pz
3 -0.599298 1 O px 69 -0.596138 3 O px
Vector 332 Occ=0.000000D+00 E= 5.151512D+00
MO Center= -3.0D-01, -5.0D-01, -2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.784254 9 C s 257 2.908718 9 C dxy
231 2.809426 8 C dyz 184 2.748992 7 C s
260 2.752365 9 C dyz 228 2.619440 8 C dxy
155 -2.555196 6 C s 399 -2.380498 16 H s
130 2.331619 5 C s 213 -2.187486 8 C s
Vector 333 Occ=0.000000D+00 E= 5.160263D+00
MO Center= -8.9D-01, 1.4D+00, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.726845 5 C pz 131 2.509130 5 C px
159 -2.501322 6 C s 188 -1.991633 7 C s
101 1.818886 4 C s 72 1.584871 3 O s
130 1.534976 5 C s 99 1.498624 4 C py
14 -1.477372 1 O s 45 1.482135 2 N py
Vector 334 Occ=0.000000D+00 E= 5.177224D+00
MO Center= 1.9D+00, 6.7D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.129618 14 O px 367 -1.065775 14 O pz
189 -0.980912 7 C px 191 0.930568 7 C pz
361 -0.899141 14 O px 363 0.848801 14 O pz
369 -0.845152 14 O px 218 0.832500 8 C px
371 0.796065 14 O pz 220 -0.786985 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.227166D+00
MO Center= -2.0D-01, -1.2D+00, -9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.548123 13 O s 159 2.009876 6 C s
14 1.958271 1 O s 130 -1.895239 5 C s
184 -1.862216 7 C s 242 -1.837701 9 C s
101 -1.779541 4 C s 45 -1.733901 2 N py
249 1.678017 9 C pz 399 -1.648193 16 H s
Vector 336 Occ=0.000000D+00 E= 5.230499D+00
MO Center= -1.2D+00, 2.4D-01, -1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.511732 6 C s 130 -4.015913 5 C s
101 -3.719516 4 C s 45 -3.627074 2 N py
188 3.511072 7 C s 72 -3.257857 3 O s
131 -3.147500 5 C px 133 -3.066537 5 C pz
132 -2.964155 5 C py 14 2.941794 1 O s
Vector 337 Occ=0.000000D+00 E= 5.243558D+00
MO Center= 1.1D+00, -1.5D+00, 1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.315767 11 O s 275 -3.850833 10 N s
130 2.946286 5 C s 278 -2.749111 10 N pz
276 -2.552049 10 N px 249 -2.158630 9 C pz
188 -2.082889 7 C s 101 2.063533 4 C s
162 1.987641 6 C pz 190 -1.930974 7 C py
Vector 338 Occ=0.000000D+00 E= 5.247711D+00
MO Center= -1.3D+00, -1.6D-01, -1.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.856313 2 N s 275 -3.363112 10 N s
72 -2.306647 3 O s 343 2.245731 13 O s
14 -2.021551 1 O s 113 1.720881 4 C dxz
219 -1.603653 8 C py 277 1.337113 10 N py
104 1.257034 4 C pz 39 -1.237758 2 N s
Vector 339 Occ=0.000000D+00 E= 5.334147D+00
MO Center= 2.0D-01, 5.7D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.064795 10 N s 182 -2.302895 7 C py
95 2.007520 4 C py 186 -1.766624 7 C py
154 1.655076 6 C pz 115 1.614240 4 C dyz
39 -1.567536 2 N s 184 -1.556835 7 C s
202 1.563936 7 C dyz 125 1.530382 5 C pz
Vector 340 Occ=0.000000D+00 E= 5.375157D+00
MO Center= -6.1D-01, -9.7D-03, -6.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.377134 2 N s 242 -6.379471 9 C s
271 5.586035 10 N s 126 -5.492765 5 C s
155 4.536857 6 C s 184 -4.302003 7 C s
114 -4.021333 4 C dyy 97 3.859342 4 C s
213 3.292983 8 C s 93 -3.174046 4 C s
Vector 341 Occ=0.000000D+00 E= 5.500600D+00
MO Center= -2.3D-01, -5.1D-01, -2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.549625 10 N s 39 -7.531856 2 N s
215 4.860135 8 C py 184 -2.914339 7 C s
126 2.689594 5 C s 98 -2.628461 4 C px
100 -2.602235 4 C pz 209 -2.350156 8 C s
267 -2.298525 10 N s 93 2.137851 4 C s
Vector 342 Occ=0.000000D+00 E= 5.598944D+00
MO Center= 4.8D-01, -1.2D+00, 6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.623508 10 N dyz 215 2.450804 8 C py
286 -2.444359 10 N dxy 184 -1.932117 7 C s
273 1.793886 10 N py 230 -1.693229 8 C dyy
229 1.675597 8 C dxz 213 1.442403 8 C s
271 1.299694 10 N s 114 1.216885 4 C dyy
Vector 343 Occ=0.000000D+00 E= 5.640579D+00
MO Center= -7.7D-01, 1.2D-01, -8.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.303076 4 C dyz 126 1.997224 5 C s
112 1.874896 4 C dxy 230 -1.871729 8 C dyy
184 -1.769100 7 C s 242 1.677764 9 C s
97 -1.669374 4 C s 42 -1.637183 2 N pz
113 1.563223 4 C dxz 229 1.553357 8 C dxz
Vector 344 Occ=0.000000D+00 E= 5.678611D+00
MO Center= -5.0D-01, -7.7D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.399202 8 C py 273 1.959802 10 N py
231 1.719435 8 C dyz 57 -1.710744 2 N dyz
228 1.718309 8 C dxy 287 -1.686598 10 N dxz
112 -1.652108 4 C dxy 288 1.562203 10 N dyy
115 -1.507137 4 C dyz 100 -1.407833 4 C pz
Vector 345 Occ=0.000000D+00 E= 5.772766D+00
MO Center= -5.9D-01, -1.3D-01, -6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.984780 4 C dyz 112 3.857792 4 C dxy
242 -3.426710 9 C s 57 2.967832 2 N dyz
54 2.811091 2 N dxy 259 2.780239 9 C dyy
238 2.673178 9 C s 228 2.648261 8 C dxy
231 2.636458 8 C dyz 257 2.636535 9 C dxy
Vector 346 Occ=0.000000D+00 E= 5.946261D+00
MO Center= 1.6D+00, 2.7D-01, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.489811 6 C s 186 -2.407099 7 C py
229 2.188055 8 C dxz 130 -1.971305 5 C s
216 -1.857460 8 C pz 214 -1.798793 8 C px
228 -1.735075 8 C dxy 322 1.656226 12 H s
231 -1.639772 8 C dyz 159 1.494935 6 C s
Vector 347 Occ=0.000000D+00 E= 6.272419D+00
MO Center= 1.5D+00, -2.6D-01, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.234665 8 C s 271 1.958298 10 N s
215 1.496092 8 C py 200 -1.416151 7 C dxz
267 -1.208113 10 N s 184 -1.196015 7 C s
130 1.132798 5 C s 367 -1.039182 14 O pz
155 0.944874 6 C s 201 0.940007 7 C dyy
Vector 348 Occ=0.000000D+00 E= 6.389587D+00
MO Center= 9.8D-01, -9.4D-01, 1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -2.619808 8 C dyz 201 2.523373 7 C dyy
228 -2.439457 8 C dxy 155 2.091068 6 C s
229 -1.767150 8 C dxz 184 -1.692352 7 C s
242 -1.672559 9 C s 97 1.615306 4 C s
213 1.412505 8 C s 287 1.413968 10 N dxz
Vector 349 Occ=0.000000D+00 E= 6.408141D+00
MO Center= -1.4D+00, 5.5D-01, -1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.198097 4 C dyy 213 -2.549877 8 C s
155 -2.239260 6 C s 56 -2.161137 2 N dyy
184 2.131027 7 C s 126 2.092631 5 C s
201 -2.032016 7 C dyy 122 -1.993308 5 C s
238 -1.966611 9 C s 231 1.770936 8 C dyz
Vector 350 Occ=0.000000D+00 E= 6.502071D+00
MO Center= 2.0D-01, -1.6D+00, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.602457 7 C s 337 1.375095 13 O py
343 1.309323 13 O s 269 1.287678 10 N py
214 -1.260658 8 C px 216 -1.227672 8 C pz
268 1.192756 10 N px 215 -1.175571 8 C py
186 -1.166874 7 C py 37 -1.157728 2 N py
Vector 351 Occ=0.000000D+00 E= 6.525608D+00
MO Center= -1.4D+00, -9.6D-02, -1.5D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.188982 2 N py 99 -1.821400 4 C py
242 -1.701680 9 C s 41 1.570536 2 N py
57 -1.438699 2 N dyz 54 -1.376681 2 N dxy
14 -1.298344 1 O s 66 1.288639 3 O py
72 1.255021 3 O s 238 -1.246236 9 C s
Vector 352 Occ=0.000000D+00 E= 6.841500D+00
MO Center= 6.8D-01, -2.5D+00, 9.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.800052 13 O dzz 347 0.749454 13 O dxx
348 -0.635363 13 O dxy 312 -0.497507 11 O dyz
309 0.494347 11 O dxy 351 0.458610 13 O dyz
358 0.392126 13 O dzz 353 -0.366794 13 O dxx
354 0.317907 13 O dxy 315 -0.237816 11 O dxy
Vector 353 Occ=0.000000D+00 E= 6.847582D+00
MO Center= -2.2D+00, 7.2D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.687977 1 O dyz 77 -0.654547 3 O dxy
19 -0.624081 1 O dxy 18 -0.594549 1 O dxx
23 0.533428 1 O dzz 80 0.530362 3 O dyz
81 -0.497140 3 O dzz 76 0.441729 3 O dxx
28 -0.321030 1 O dyz 83 0.299061 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.856824D+00
MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.110751 11 O dxy 312 -1.035997 11 O dyz
315 -0.563664 11 O dxy 318 0.528887 11 O dyz
377 0.477718 14 O dxy 348 0.461415 13 O dxy
380 -0.452735 14 O dyz 351 -0.388855 13 O dyz
352 0.264658 13 O dzz 383 -0.242737 14 O dxy
Vector 355 Occ=0.000000D+00 E= 6.862645D+00
MO Center= -1.8D+00, 2.4D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.662802 3 O dzz 76 -0.631100 3 O dxx
18 -0.590403 1 O dxx 23 0.567136 1 O dzz
77 0.408286 3 O dxy 309 0.406539 11 O dxy
312 -0.379318 11 O dyz 87 -0.329206 3 O dzz
82 0.310888 3 O dxx 22 0.297433 1 O dyz
Vector 356 Occ=0.000000D+00 E= 6.949095D+00
MO Center= -1.8D+00, 5.0D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.488036 2 N s 97 -2.024047 4 C s
20 -1.327138 1 O dxz 213 -1.316508 8 C s
155 -1.246932 6 C s 242 0.871680 9 C s
275 0.863690 10 N s 78 -0.856812 3 O dxz
399 -0.798173 16 H s 126 0.767618 5 C s
Vector 357 Occ=0.000000D+00 E= 6.954151D+00
MO Center= -3.4D-01, -2.1D+00, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 -1.356228 13 O dxz 275 1.273880 10 N s
97 -1.144811 4 C s 242 1.144637 9 C s
215 0.943122 8 C py 78 0.905476 3 O dxz
100 -0.902482 4 C pz 43 -0.895045 2 N s
126 0.844436 5 C s 98 -0.799487 4 C px
Vector 358 Occ=0.000000D+00 E= 6.985806D+00
MO Center= -1.7D+00, 3.2D-02, -1.9D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.052059 9 C s 213 -3.233018 8 C s
99 2.557849 4 C py 97 -2.383902 4 C s
41 -1.940823 2 N py 244 1.731656 9 C py
216 1.637605 8 C pz 214 1.539223 8 C px
10 1.183699 1 O s 78 -1.127710 3 O dxz
Vector 359 Occ=0.000000D+00 E= 7.016921D+00
MO Center= 1.3D+00, -2.0D+00, 1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.848419 13 O dxy 351 -0.829962 13 O dyz
308 0.717012 11 O dxx 313 -0.717586 11 O dzz
354 -0.580709 13 O dxy 357 0.568980 13 O dyz
314 -0.490677 11 O dxx 319 0.493002 11 O dzz
377 -0.435029 14 O dxy 380 0.410739 14 O dyz
Vector 360 Occ=0.000000D+00 E= 7.040350D+00
MO Center= -2.2D+00, 6.6D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.837281 1 O dxy 80 -0.751524 3 O dyz
77 0.713455 3 O dxy 22 -0.702589 1 O dyz
25 -0.597730 1 O dxy 54 -0.566660 2 N dxy
86 0.537308 3 O dyz 57 0.530265 2 N dyz
83 -0.511956 3 O dxy 28 0.503213 1 O dyz
Vector 361 Occ=0.000000D+00 E= 7.057394D+00
MO Center= 1.2D+00, -1.8D+00, 1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 0.701054 13 O dyz 313 -0.663155 11 O dzz
348 -0.664426 13 O dxy 308 0.657251 11 O dxx
377 0.482102 14 O dxy 380 -0.474388 14 O dyz
347 -0.462166 13 O dxx 357 -0.463185 13 O dyz
314 -0.450258 11 O dxx 319 0.451845 11 O dzz
Vector 362 Occ=0.000000D+00 E= 7.069753D+00
MO Center= 1.9D+00, 3.9D-01, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.899391 14 O dxx 381 -0.854392 14 O dzz
382 -0.591551 14 O dxx 387 0.562619 14 O dzz
380 -0.548407 14 O dyz 377 0.411825 14 O dxy
386 0.347820 14 O dyz 203 0.345544 7 C dzz
198 -0.332100 7 C dxx 351 -0.302758 13 O dyz
Vector 363 Occ=0.000000D+00 E= 7.078272D+00
MO Center= -2.2D+00, 5.3D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.976232 3 O dxy 19 0.958885 1 O dxy
80 0.960650 3 O dyz 22 -0.862068 1 O dyz
83 0.668486 3 O dxy 86 -0.657503 3 O dyz
25 -0.654169 1 O dxy 28 0.588519 1 O dyz
40 -0.388749 2 N px 42 0.365150 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.087035D+00
MO Center= 1.8D+00, -3.2D-02, 1.9D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.083474 14 O dxy 380 -0.937017 14 O dyz
383 -0.711977 14 O dxy 386 0.614679 14 O dyz
309 -0.530686 11 O dxy 381 0.509838 14 O dzz
312 0.496191 11 O dyz 351 -0.436430 13 O dyz
348 0.433500 13 O dxy 376 -0.413693 14 O dxx
Vector 365 Occ=0.000000D+00 E= 7.154629D+00
MO Center= 1.0D+00, -1.3D+00, 1.2D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.924538 9 C s 155 -2.050713 6 C s
97 -2.008809 4 C s 126 1.384722 5 C s
186 1.270722 7 C py 216 1.125804 8 C pz
214 1.072189 8 C px 300 -1.068902 11 O s
275 -1.060448 10 N s 231 0.935855 8 C dyz
Vector 366 Occ=0.000000D+00 E= 7.179420D+00
MO Center= -1.6D+00, 3.8D-01, -1.8D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.007985 9 C s 126 1.486808 5 C s
97 -1.374338 4 C s 213 -1.238291 8 C s
41 1.106140 2 N py 216 1.073620 8 C pz
155 -1.058952 6 C s 214 0.991620 8 C px
186 0.834131 7 C py 243 0.784484 9 C px
Vector 367 Occ=0.000000D+00 E= 7.192483D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.366661 7 C s 215 -1.153355 8 C py
271 -1.138942 10 N s 97 -0.902974 4 C s
274 0.896712 10 N pz 309 -0.896639 11 O dxy
272 0.871247 10 N px 339 0.824966 13 O s
310 -0.805642 11 O dxz 312 -0.794031 11 O dyz
Vector 368 Occ=0.000000D+00 E= 7.299031D+00
MO Center= -7.7D-02, -9.5D-01, 8.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.182250 10 N s 242 -1.990742 9 C s
215 1.928744 8 C py 39 1.821471 2 N s
184 -1.774473 7 C s 275 1.685050 10 N s
273 1.535812 10 N py 126 -1.441880 5 C s
155 1.382957 6 C s 100 1.355076 4 C pz
Vector 369 Occ=0.000000D+00 E= 7.339957D+00
MO Center= -8.8D-01, -4.0D-01, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.361878 2 N s 271 -3.673694 10 N s
215 -3.155457 8 C py 126 -2.407467 5 C s
98 2.226285 4 C px 100 2.225893 4 C pz
213 1.970364 8 C s 43 1.874815 2 N s
42 1.743199 2 N pz 245 -1.687555 9 C pz
Vector 370 Occ=0.000000D+00 E= 7.457835D+00
MO Center= 1.4D+00, -4.5D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.953583 14 O s 271 -3.719080 10 N s
155 -3.222895 6 C s 339 1.951640 13 O s
187 -1.933258 7 C pz 321 -1.806803 12 H s
370 -1.752081 14 O py 186 1.689042 7 C py
185 -1.670716 7 C px 300 1.606142 11 O s
Vector 371 Occ=0.000000D+00 E= 7.494228D+00
MO Center= 1.4D+00, -9.2D-01, 1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.656981 14 O s 300 -2.710859 11 O s
187 -2.293723 7 C pz 215 -2.249931 8 C py
275 -2.150346 10 N s 185 -2.113197 7 C px
155 -2.096359 6 C s 273 -2.081369 10 N py
242 1.976837 9 C s 180 -1.944271 7 C s
Vector 372 Occ=0.000000D+00 E= 7.511538D+00
MO Center= -1.8D+00, 5.5D-01, -2.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.034498 3 O s 10 2.835667 1 O s
43 2.719638 2 N s 368 -2.560208 14 O s
242 -2.537736 9 C s 155 1.662495 6 C s
70 1.609707 3 O py 35 -1.583876 2 N s
159 -1.531614 6 C s 12 -1.520415 1 O py
Vector 373 Occ=0.000000D+00 E= 7.538230D+00
MO Center= 5.6D-01, -9.4D-01, 6.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.789594 11 O s 339 -3.148747 13 O s
214 2.687357 8 C px 216 2.684305 8 C pz
68 2.486299 3 O s 41 2.424745 2 N py
272 -2.388310 10 N px 10 -2.362275 1 O s
274 -2.371572 10 N pz 99 -2.244301 4 C py
Vector 374 Occ=0.000000D+00 E= 7.567022D+00
MO Center= -1.2D+00, 1.3D-03, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.265727 9 C s 41 -4.726436 2 N py
10 4.472799 1 O s 68 -4.380128 3 O s
99 4.141958 4 C py 300 2.728406 11 O s
126 -2.535118 5 C s 339 -2.359065 13 O s
216 1.992714 8 C pz 214 1.888829 8 C px
Vector 375 Occ=0.000000D+00 E= 7.616108D+00
MO Center= 1.5D+00, -6.4D-01, 1.7D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.446953 13 O s 242 -3.546496 9 C s
300 -2.992671 11 O s 216 -2.914485 8 C pz
214 -2.843698 8 C px 273 2.631303 10 N py
186 -2.522711 7 C py 184 2.404903 7 C s
272 2.172173 10 N px 275 2.157176 10 N s
Vector 376 Occ=0.000000D+00 E= 7.700420D+00
MO Center= 2.0D+00, 4.5D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.540650 8 C py 321 -2.265876 12 H s
372 -2.238920 14 O s 186 2.105516 7 C py
328 -1.777960 12 H py 275 1.630680 10 N s
213 1.598154 8 C s 185 1.450706 7 C px
386 -1.395287 14 O dyz 370 -1.365719 14 O py
Vector 377 Occ=0.000000D+00 E= 8.740501D+00
MO Center= 1.3D-02, 5.7D-01, -4.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.773703 9 C s 97 3.711836 4 C s
122 3.227045 5 C s 213 3.214676 8 C s
43 -2.924614 2 N s 93 2.716136 4 C s
151 2.541188 6 C s 180 2.454891 7 C s
209 2.450218 8 C s 242 2.257210 9 C s
Vector 378 Occ=0.000000D+00 E= 8.824844D+00
MO Center= 2.3D-01, 8.3D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.529707 6 C s 238 -3.966844 9 C s
184 3.344060 7 C s 213 -3.202978 8 C s
126 3.069894 5 C s 97 -2.710686 4 C s
122 2.153420 5 C s 180 2.009400 7 C s
163 -1.733627 6 C dxx 166 -1.728161 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.865700D+00
MO Center= 2.8D-01, 5.5D-01, 2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.010387 8 C s 209 3.672662 8 C s
97 -3.578523 4 C s 180 3.530769 7 C s
184 3.158069 7 C s 122 -3.101755 5 C s
93 -2.877154 4 C s 275 -2.732193 10 N s
43 2.426293 2 N s 221 -1.806254 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.043915D+00
MO Center= 7.5D-02, 7.3D-01, 9.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.391844 4 C s 184 5.121402 7 C s
155 -4.296324 6 C s 242 -3.836965 9 C s
93 3.322930 4 C s 151 -2.949602 6 C s
180 2.823003 7 C s 238 -2.443996 9 C s
43 -2.186230 2 N s 116 -2.006897 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.055750D+00
MO Center= 2.0D-01, 5.3D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.362224 8 C s 126 4.708732 5 C s
242 -4.459167 9 C s 184 -3.816245 7 C s
122 3.354500 5 C s 159 3.101205 6 C s
209 3.089867 8 C s 130 -2.490307 5 C s
275 -2.432450 10 N s 188 2.390194 7 C s
Vector 382 Occ=0.000000D+00 E= 9.187221D+00
MO Center= 1.2D-01, 1.0D+00, 3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.732695 6 C s 97 7.042805 4 C s
126 -7.059157 5 C s 242 -6.751861 9 C s
184 -6.371761 7 C s 213 6.177764 8 C s
151 3.077098 6 C s 122 -2.470306 5 C s
238 -2.330742 9 C s 130 2.149168 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282458D+01
MO Center= -4.9D-01, -5.2D-01, -4.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.391332 2 N s 271 -5.151715 10 N s
35 4.920946 2 N s 267 -4.644617 10 N s
47 -2.352097 2 N dxx 52 -2.351773 2 N dzz
50 -2.327269 2 N dyy 279 2.226015 10 N dxx
282 2.229331 10 N dyy 284 2.225963 10 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284283D+01
MO Center= -3.5D-01, -6.4D-01, -3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.567020 10 N s 39 5.062081 2 N s
267 4.840122 10 N s 35 4.657399 2 N s
279 -2.346203 10 N dxx 282 -2.342667 10 N dyy
284 -2.346130 10 N dzz 47 -2.233455 2 N dxx
52 -2.233102 2 N dzz 50 -2.214635 2 N dyy
Vector 385 Occ=0.000000D+00 E= 1.789308D+01
MO Center= 1.4D+00, -1.6D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.373031 10 N s 296 5.172081 11 O s
300 4.920313 11 O s 304 -4.478580 11 O s
335 4.216206 13 O s 339 3.938129 13 O s
364 -3.494981 14 O s 159 -3.354639 6 C s
368 -3.158446 14 O s 343 -2.926887 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794207D+01
MO Center= -1.5D+00, 5.5D-01, -1.6D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.956437 2 N s 64 4.903235 3 O s
68 4.838054 3 O s 6 4.780991 1 O s
10 4.525862 1 O s 159 4.398020 6 C s
14 -4.292691 1 O s 72 -4.224138 3 O s
130 -3.871497 5 C s 133 -3.415235 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.795908D+01
MO Center= 9.9D-01, -5.0D-02, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.751640 14 O s 368 5.629155 14 O s
275 4.466766 10 N s 43 3.554849 2 N s
339 3.390475 13 O s 335 3.361209 13 O s
343 -3.204133 13 O s 376 -2.552603 14 O dxx
381 -2.551506 14 O dzz 379 -2.536807 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812609D+01
MO Center= -2.0D+00, 3.8D-01, -2.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.179571 1 O s 72 -7.019965 3 O s
68 5.821605 3 O s 10 -5.785573 1 O s
45 -5.642523 2 N py 6 -5.016325 1 O s
64 5.025060 3 O s 343 -2.276105 13 O s
18 2.263186 1 O dxx 21 2.264692 1 O dyy
Vector 389 Occ=0.000000D+00 E= 1.814901D+01
MO Center= 9.7D-01, -2.0D+00, 1.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.872576 11 O s 343 -7.179031 13 O s
300 -6.276013 11 O s 339 5.828764 13 O s
296 -4.966463 11 O s 335 4.722967 13 O s
276 -3.957702 10 N px 278 -3.959398 10 N pz
277 -2.667491 10 N py 130 2.514910 5 C s
Vector 390 Occ=0.000000D+00 E= 3.499659D+01
MO Center= 2.7D-01, 1.2D+00, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.971167 6 C s 151 4.413324 6 C s
147 -3.105417 6 C s 242 2.975261 9 C s
213 2.954261 8 C s 97 2.817602 4 C s
122 2.831392 5 C s 238 2.708215 9 C s
43 -2.628739 2 N s 130 2.595226 5 C s
Vector 391 Occ=0.000000D+00 E= 3.590887D+01
MO Center= 1.6D-02, 1.1D+00, -8.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.727324 5 C s 155 -5.244510 6 C s
213 4.600000 8 C s 122 4.162546 5 C s
159 3.917252 6 C s 242 -3.417095 9 C s
118 -3.068760 5 C s 130 -3.027363 5 C s
188 2.929680 7 C s 275 -2.541470 10 N s
Vector 392 Occ=0.000000D+00 E= 3.605779D+01
MO Center= 3.8D-01, 9.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.543068 4 C s 184 5.379174 7 C s
126 -5.024892 5 C s 180 3.903042 7 C s
122 -3.053204 5 C s 176 -3.053332 7 C s
118 2.559612 5 C s 213 2.243318 8 C s
209 2.213964 8 C s 198 -2.123191 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.624781D+01
MO Center= 3.9D-01, 2.8D-01, 3.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.684915 8 C s 184 6.391163 7 C s
238 -4.566406 9 C s 97 -3.603424 4 C s
151 3.234115 6 C s 180 3.030424 7 C s
176 -2.686545 7 C s 234 2.430126 9 C s
201 -2.235663 7 C dyy 203 -2.054504 7 C dzz
Vector 394 Occ=0.000000D+00 E= 3.635079D+01
MO Center= -2.7D-01, 2.2D-01, -3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.491997 4 C s 213 -5.868299 8 C s
93 4.395045 4 C s 43 -3.849339 2 N s
89 -3.650560 4 C s 209 -3.503569 8 C s
205 2.829516 8 C s 116 -2.752454 4 C dzz
111 -2.737445 4 C dxx 114 -2.714082 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.664037D+01
MO Center= 1.2D-01, 4.0D-01, 9.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.539019 7 C s 242 5.418624 9 C s
213 -5.251245 8 C s 238 4.704880 9 C s
155 -4.392744 6 C s 97 -3.866197 4 C s
126 3.830340 5 C s 151 -3.289243 6 C s
234 -2.935229 9 C s 180 2.385724 7 C s
Vector 396 Occ=0.000000D+00 E= 5.102676D+01
MO Center= -7.1D-01, -3.3D-01, -7.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.514684 2 N s 271 -5.114669 10 N s
35 4.235824 2 N s 31 -3.498997 2 N s
267 -3.415946 10 N s 263 2.823656 10 N s
53 -2.171402 2 N dxx 58 -2.169832 2 N dzz
30 2.060849 2 N s 47 -2.058533 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.123809D+01
MO Center= -1.3D-01, -8.4D-01, -5.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.695052 10 N s 39 5.350791 2 N s
267 4.195133 10 N s 263 -3.514791 10 N s
35 3.408682 2 N s 31 -2.834243 2 N s
285 -2.222775 10 N dxx 290 -2.225477 10 N dzz
288 -2.202630 10 N dyy 262 2.064332 10 N s
Vector 398 Occ=0.000000D+00 E= 6.763156D+01
MO Center= 1.2D+00, -1.8D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.623191 10 N s 300 5.017496 11 O s
304 -4.841755 11 O s 339 4.425441 13 O s
159 -4.235388 6 C s 343 -3.693215 13 O s
296 3.559105 11 O s 335 3.198071 13 O s
292 -2.994537 11 O s 331 -2.683895 13 O s
Vector 399 Occ=0.000000D+00 E= 6.777316D+01
MO Center= -1.8D+00, 6.1D-01, -2.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.336917 2 N s 68 5.085443 3 O s
10 4.875181 1 O s 14 -4.893598 1 O s
72 -4.859976 3 O s 159 4.725379 6 C s
130 -4.550116 5 C s 133 -3.866438 5 C pz
131 -3.754621 5 C px 101 -3.684762 4 C s
Vector 400 Occ=0.000000D+00 E= 6.788573D+01
MO Center= 1.4D+00, 1.1D-01, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.403326 14 O s 364 4.418574 14 O s
275 4.394377 10 N s 360 -3.753445 14 O s
343 -3.588080 13 O s 339 3.297783 13 O s
43 2.572445 2 N s 359 2.328323 14 O s
382 -2.280290 14 O dxx 385 -2.277701 14 O dyy
Vector 401 Occ=0.000000D+00 E= 6.842664D+01
MO Center= -2.1D+00, 4.9D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.336302 1 O s 72 -8.148850 3 O s
45 -6.675937 2 N py 68 6.173862 3 O s
10 -6.140833 1 O s 6 -3.555340 1 O s
64 3.554423 3 O s 2 3.073882 1 O s
60 -3.078727 3 O s 24 1.957982 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.862493D+01
MO Center= 1.2D+00, -2.0D+00, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.235614 11 O s 343 -8.203310 13 O s
300 -6.873374 11 O s 339 6.112527 13 O s
276 -4.636654 10 N px 278 -4.639990 10 N pz
296 -3.567492 11 O s 335 3.233979 13 O s
292 3.173296 11 O s 130 3.150756 5 C s
center of mass
--------------
x = -0.01824140 y = -0.07107580 z = -0.01267642
moments of inertia (a.u.)
------------------
3067.085053869479 421.741835376841 -1465.235884941998
421.741835376841 2954.360812755199 587.827044376431
-1465.235884941998 587.827044376431 2792.326966963426
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.139924 0.411265 0.411265 -0.962455
1 0 1 0 -1.278788 2.088253 2.088253 -5.455293
1 0 0 1 -0.026289 0.240486 0.240486 -0.507260
2 2 0 0 -69.209719 -374.793877 -374.793877 680.378034
2 1 1 0 -1.311547 105.565633 105.565633 -212.442813
2 1 0 1 -14.259376 -379.077619 -379.077619 743.895862
2 0 2 0 -80.097759 -412.271775 -412.271775 744.445791
2 0 1 1 0.944007 149.125370 149.125370 -297.306733
2 0 0 2 -70.948819 -445.264730 -445.264730 819.580640
Line search:
step= 1.00 grad=-4.4D-07 hess= 2.2D-07 energy= -716.127040 mode=accept
new step= 1.00 predicted energy= -716.127040
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.15822219 1.69910133 -2.45877373
2 N 7.0000 -1.79668691 0.62569435 -1.97121897
3 O 8.0000 -2.24655632 -0.46345684 -2.34522809
4 C 6.0000 -0.79639537 0.65343300 -0.90971939
5 C 6.0000 -0.25549516 1.88354879 -0.45060918
6 C 6.0000 0.69661605 1.97859198 0.55255019
7 C 6.0000 1.09658725 0.74177897 1.09487660
8 C 6.0000 0.56091593 -0.51043128 0.64644721
9 C 6.0000 -0.39775994 -0.54563475 -0.37035985
10 N 7.0000 0.95884815 -1.78509099 1.19155017
11 O 8.0000 1.81714535 -1.81013486 2.10744358
12 H 1.0000 2.18589597 -0.16786309 2.33807945
13 O 8.0000 0.46138049 -2.82479149 0.76080348
14 O 8.0000 2.02337851 0.76091660 2.07538896
15 H 1.0000 -0.63199039 2.77748708 -0.93415413
16 H 1.0000 -0.80216293 -1.48146255 -0.71086138
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 762.9045920850
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.9624551370 -5.4552929669 -0.5072598515
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24858E-07
Largest S eigenvalue : 8.84775E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.25D-07 1.24D-06 1.89D-06 5.44D-06 8.85D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 8892.4
Time prior to 1st pass: 8892.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1270397508 -1.48D+03 3.39D-06 5.14D-07 8926.4
d= 0,ls=0.0,diis 2 -716.1270394469 3.04D-07 2.50D-06 3.28D-06 8959.5
Total DFT energy = -716.127039446861
One electron energy = -2505.366077920085
Coulomb energy = 1116.876265284085
Exchange-Corr. energy = -90.541818895833
Nuclear repulsion energy = 762.904592084972
Numeric. integr. density = 93.999976205961
Total iterative time = 67.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905755D+01
MO Center= 1.8D+00, -1.8D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552702 11 O s 292 0.463225 11 O s
304 -0.058522 11 O s 300 0.047097 11 O s
275 0.036544 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905463D+01
MO Center= 4.6D-01, -2.8D+00, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552695 13 O s 331 0.463244 13 O s
343 -0.054919 13 O s 339 0.045489 13 O s
275 0.036984 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904310D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552692 1 O s 2 0.463247 1 O s
14 -0.056539 1 O s 10 0.044444 1 O s
43 0.041233 2 N s 45 0.028911 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904139D+01
MO Center= -2.2D+00, -4.6D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552693 3 O s 60 0.463246 3 O s
72 -0.055684 3 O s 68 0.044965 3 O s
43 0.041209 2 N s 45 -0.028163 2 N py
159 0.025769 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903442D+01
MO Center= 2.0D+00, 7.6D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552703 14 O s 360 0.463220 14 O s
368 0.040730 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444736D+01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559276 10 N s 263 0.457671 10 N s
271 0.049883 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443485D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559272 2 N s 31 0.457687 2 N s
39 0.050970 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013293D+01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565249 7 C s 176 0.452789 7 C s
184 0.055596 7 C s 180 0.034214 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011874D+01
MO Center= 5.6D-01, -5.1D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565173 8 C s 205 0.452522 8 C s
213 0.070732 8 C s 209 0.031736 8 C s
275 -0.026192 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010641D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565168 4 C s 89 0.452526 4 C s
97 0.074977 4 C s 43 -0.035615 2 N s
93 0.030983 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008329D+01
MO Center= -4.0D-01, -5.5D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565094 9 C s 234 0.452535 9 C s
238 0.044938 9 C s 155 0.026709 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005586D+01
MO Center= -2.6D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565174 5 C s 118 0.452835 5 C s
126 0.048917 5 C s 122 0.037663 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993678D+00
MO Center= 7.0D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565151 6 C s 147 0.453177 6 C s
151 0.040726 6 C s 155 0.036885 6 C s
242 0.027255 9 C s
Vector 14 Occ=2.000000D+00 E=-1.119182D+00
MO Center= 1.0D+00, -2.1D+00, 1.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386684 10 N s 335 0.274863 13 O s
296 0.257950 11 O s 271 0.164789 10 N s
339 0.164976 13 O s 300 0.150317 11 O s
263 -0.138439 10 N s 275 0.096693 10 N s
331 -0.094542 13 O s 262 -0.091631 10 N s
Vector 15 Occ=2.000000D+00 E=-1.108253D+00
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391045 2 N s 6 0.269688 1 O s
64 0.263825 3 O s 10 0.156942 1 O s
68 0.155218 3 O s 39 0.153212 2 N s
31 -0.139286 2 N s 43 0.100579 2 N s
2 -0.092450 1 O s 30 -0.092258 2 N s
Vector 16 Occ=2.000000D+00 E=-9.542539D-01
MO Center= 1.5D+00, -6.2D-01, 1.7D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.368602 14 O s 368 0.250060 14 O s
335 -0.242934 13 O s 296 0.229083 11 O s
339 -0.190339 13 O s 300 0.181677 11 O s
360 -0.125052 14 O s 180 0.117611 7 C s
331 0.083538 13 O s 268 0.081336 10 N px
Vector 17 Occ=2.000000D+00 E=-9.342998D-01
MO Center= 1.4D+00, -8.5D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.344219 14 O s 296 -0.288510 11 O s
335 0.245730 13 O s 368 0.230271 14 O s
300 -0.220750 11 O s 339 0.188191 13 O s
360 -0.116280 14 O s 292 0.098802 11 O s
268 -0.098208 10 N px 270 -0.098550 10 N pz
Vector 18 Occ=2.000000D+00 E=-9.330682D-01
MO Center= -2.0D+00, 6.0D-01, -2.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.357997 3 O s 6 0.354624 1 O s
68 -0.266378 3 O s 10 0.261660 1 O s
37 0.206900 2 N py 33 0.145169 2 N py
60 0.122625 3 O s 2 -0.121257 1 O s
59 0.079427 3 O s 1 -0.078551 1 O s
Vector 19 Occ=2.000000D+00 E=-7.657700D-01
MO Center= -4.2D-02, -2.8D-02, -4.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.255775 8 C s 238 0.240887 9 C s
93 0.238489 4 C s 122 0.138061 5 C s
180 0.118965 7 C s 213 0.100035 8 C s
205 -0.096225 8 C s 242 0.093324 9 C s
234 -0.091171 9 C s 335 -0.089538 13 O s
Vector 20 Occ=2.000000D+00 E=-7.072714D-01
MO Center= -1.5D-01, -2.3D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.253536 4 C s 209 -0.231675 8 C s
267 -0.158772 10 N s 275 0.148662 10 N s
269 -0.135022 10 N py 43 -0.132231 2 N s
296 0.128144 11 O s 335 0.127240 13 O s
35 0.120757 2 N s 122 0.121209 5 C s
Vector 21 Occ=2.000000D+00 E=-6.427539D-01
MO Center= 1.1D-01, 7.9D-01, 4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.256971 6 C s 180 0.221073 7 C s
122 0.200558 5 C s 35 -0.141478 2 N s
64 0.109407 3 O s 267 -0.105824 10 N s
68 0.097440 3 O s 147 -0.093689 6 C s
155 0.093464 6 C s 6 0.088303 1 O s
Vector 22 Occ=2.000000D+00 E=-5.962758D-01
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.325155 9 C s 267 -0.197438 10 N s
35 -0.154092 2 N s 296 0.142512 11 O s
122 -0.138028 5 C s 300 0.134893 11 O s
242 0.130206 9 C s 6 0.123082 1 O s
234 -0.118791 9 C s 10 0.109706 1 O s
Vector 23 Occ=2.000000D+00 E=-5.555114D-01
MO Center= 1.6D-01, 7.8D-01, 9.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.283167 7 C s 122 0.267707 5 C s
35 -0.180091 2 N s 126 0.129193 5 C s
64 0.126377 3 O s 68 0.123061 3 O s
364 0.111311 14 O s 267 0.107283 10 N s
184 -0.105801 7 C s 211 -0.102393 8 C py
Vector 24 Occ=2.000000D+00 E=-4.974792D-01
MO Center= 9.3D-01, -8.3D-01, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.223982 10 N s 300 -0.202737 11 O s
335 -0.194697 13 O s 339 -0.184105 13 O s
209 -0.169676 8 C s 296 -0.166655 11 O s
271 0.127278 10 N s 238 0.111638 9 C s
366 0.110152 14 O py 213 -0.104951 8 C s
Vector 25 Occ=2.000000D+00 E=-4.671961D-01
MO Center= -4.7D-01, 3.6D-01, -5.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.213116 6 C s 35 0.195072 2 N s
68 -0.192499 3 O s 64 -0.181368 3 O s
93 -0.165300 4 C s 10 -0.159823 1 O s
6 -0.149847 1 O s 182 0.128362 7 C py
66 0.110533 3 O py 39 0.109459 2 N s
Vector 26 Occ=2.000000D+00 E=-4.503430D-01
MO Center= -4.8D-02, -3.8D-01, -1.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.155286 11 O s 10 0.143658 1 O s
296 0.141529 11 O s 6 0.127682 1 O s
68 0.126541 3 O s 269 0.124704 10 N py
64 0.112049 3 O s 35 -0.111314 2 N s
8 0.109683 1 O py 66 -0.109367 3 O py
Vector 27 Occ=2.000000D+00 E=-4.284664D-01
MO Center= 9.5D-01, -1.8D+00, 1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240158 10 N px 270 -0.225798 10 N pz
264 0.157267 10 N px 272 0.152764 10 N px
266 -0.147871 10 N pz 274 -0.143626 10 N pz
336 0.130603 13 O px 297 0.126716 11 O px
338 -0.122594 13 O pz 299 -0.118993 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.219969D-01
MO Center= 1.0D-01, 8.6D-01, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.172415 1 O s 151 0.161927 6 C s
6 0.154982 1 O s 367 0.128347 14 O pz
366 -0.123280 14 O py 8 0.115231 1 O py
95 -0.113124 4 C py 365 0.109633 14 O px
321 0.103702 12 H s 183 -0.099207 7 C pz
Vector 29 Occ=2.000000D+00 E=-4.165099D-01
MO Center= 2.9D-01, -1.7D+00, 4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.258747 13 O s 335 0.209473 13 O s
337 -0.188899 13 O py 269 0.170364 10 N py
130 0.154723 5 C s 300 -0.140432 11 O s
159 -0.137960 6 C s 333 -0.132807 13 O py
68 -0.122816 3 O s 101 0.121757 4 C s
Vector 30 Occ=2.000000D+00 E=-4.162205D-01
MO Center= -1.8D+00, 5.8D-01, -2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.241590 2 N px 38 -0.228093 2 N pz
32 0.158259 2 N px 40 0.154260 2 N px
34 -0.149418 2 N pz 42 -0.145326 2 N pz
7 0.130830 1 O px 65 0.129205 3 O px
9 -0.123058 1 O pz 67 -0.121624 3 O pz
Vector 31 Occ=2.000000D+00 E=-4.002955D-01
MO Center= -6.1D-01, -3.4D-01, -6.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.186224 3 O s 37 0.167332 2 N py
66 -0.153235 3 O py 64 0.149016 3 O s
300 -0.139713 11 O s 10 -0.136963 1 O s
93 -0.129582 4 C s 296 -0.114780 11 O s
33 0.109252 2 N py 270 0.109431 10 N pz
Vector 32 Occ=2.000000D+00 E=-3.893060D-01
MO Center= -7.2D-01, 6.6D-01, -8.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.153378 2 N py 93 0.147167 4 C s
10 -0.136562 1 O s 68 0.136199 3 O s
389 -0.129979 15 H s 8 -0.129019 1 O py
124 -0.120221 5 C py 122 -0.112607 5 C s
64 0.109080 3 O s 240 0.105932 9 C py
Vector 33 Occ=2.000000D+00 E=-3.622099D-01
MO Center= 2.0D-01, 3.3D-02, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.129574 9 C pz 368 0.130038 14 O s
239 0.126281 9 C px 366 0.119229 14 O py
182 0.118027 7 C py 364 0.117342 14 O s
399 -0.110453 16 H s 212 -0.101244 8 C pz
210 -0.100078 8 C px 130 -0.098407 5 C s
Vector 34 Occ=2.000000D+00 E=-3.029305D-01
MO Center= -1.6D-01, 5.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.194150 4 C py 240 -0.189608 9 C py
124 -0.148721 5 C py 91 0.134480 4 C py
236 -0.134025 9 C py 399 0.129352 16 H s
180 0.117780 7 C s 99 0.114465 4 C py
398 0.113965 16 H s 244 -0.111586 9 C py
Vector 35 Occ=2.000000D+00 E=-2.918309D-01
MO Center= 1.2D+00, 5.0D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.200528 14 O px 367 -0.188934 14 O pz
369 0.174522 14 O px 371 -0.164478 14 O pz
181 0.152337 7 C px 183 -0.144015 7 C pz
361 0.136620 14 O px 363 -0.128719 14 O pz
177 0.098725 7 C px 179 -0.093327 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.694125D-01
MO Center= 1.0D+00, 8.2D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.197902 14 O py 368 0.168439 14 O s
365 0.154329 14 O px 370 0.149653 14 O py
367 0.143815 14 O pz 130 -0.139841 5 C s
362 0.138226 14 O py 369 0.128475 14 O px
371 0.121172 14 O pz 188 0.117913 7 C s
Vector 37 Occ=2.000000D+00 E=-2.541801D-01
MO Center= 5.2D-01, 6.9D-01, 4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.179414 11 O py 302 0.171237 11 O py
389 0.147338 15 H s 124 0.139581 5 C py
182 0.137014 7 C py 294 0.124896 11 O py
125 -0.112565 5 C pz 154 0.110663 6 C pz
388 0.110552 15 H s 366 -0.107725 14 O py
Vector 38 Occ=2.000000D+00 E=-2.354410D-01
MO Center= 3.7D-01, 1.3D-01, 3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.155265 14 O px 367 -0.146748 14 O pz
369 0.138652 14 O px 239 -0.134247 9 C px
94 -0.133569 4 C px 371 -0.131094 14 O pz
241 0.126166 9 C pz 96 0.125524 4 C pz
361 0.106057 14 O px 297 0.100306 11 O px
Vector 39 Occ=2.000000D+00 E=-2.139670D-01
MO Center= 5.0D-01, -1.4D+00, 6.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.199996 13 O py 298 0.184512 11 O py
302 0.173826 11 O py 341 0.173662 13 O py
338 -0.166416 13 O pz 342 -0.158396 13 O pz
333 0.140371 13 O py 275 -0.131728 10 N s
294 0.129578 11 O py 366 0.121479 14 O py
Vector 40 Occ=2.000000D+00 E=-2.136869D-01
MO Center= 1.1D+00, -2.0D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.226018 13 O px 297 0.216770 11 O px
299 -0.210271 11 O pz 340 -0.204838 13 O px
301 0.201001 11 O px 338 0.195258 13 O pz
303 -0.194009 11 O pz 342 0.176072 13 O pz
332 -0.155203 13 O px 293 0.148938 11 O px
Vector 41 Occ=2.000000D+00 E=-2.021536D-01
MO Center= -1.5D+00, -9.4D-02, -1.6D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.193769 2 N s 67 -0.189923 3 O pz
65 -0.175063 3 O px 9 -0.173398 1 O pz
71 -0.174233 3 O pz 7 -0.165543 1 O px
69 -0.159480 3 O px 13 -0.154529 1 O pz
11 -0.149075 1 O px 63 -0.133919 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.015722D-01
MO Center= -2.2D+00, 5.9D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232520 3 O px 7 0.226009 1 O px
67 0.218997 3 O pz 9 -0.212001 1 O pz
69 -0.211700 3 O px 11 0.204929 1 O px
71 0.199372 3 O pz 13 -0.192206 1 O pz
61 -0.159750 3 O px 3 0.155170 1 O px
Vector 43 Occ=2.000000D+00 E=-1.911089D-01
MO Center= 9.9D-01, -1.4D+00, 1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.310700 11 O py 302 0.300774 11 O py
294 0.215554 11 O py 338 0.184382 13 O pz
336 0.167680 13 O px 342 0.165698 13 O pz
366 0.150195 14 O py 340 0.149035 13 O px
334 0.128469 13 O pz 248 0.125608 9 C py
Vector 44 Occ=2.000000D+00 E=-1.780930D-01
MO Center= -2.0D+00, 6.2D-01, -2.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.333606 6 C s 130 0.309902 5 C s
188 -0.264261 7 C s 101 0.261041 4 C s
133 0.251994 5 C pz 131 0.248722 5 C px
8 -0.213185 1 O py 66 -0.205666 3 O py
162 0.187021 6 C pz 12 -0.184904 1 O py
Vector 45 Occ=2.000000D+00 E=-1.476278D-01
MO Center= 1.2D-01, 3.0D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177748 8 C px 212 -0.167116 8 C pz
214 0.157505 8 C px 123 -0.147497 5 C px
216 -0.148210 8 C pz 125 0.138939 5 C pz
127 -0.117391 5 C px 206 0.116137 8 C px
94 -0.110998 4 C px 129 0.110627 5 C pz
Vector 46 Occ=2.000000D+00 E=-1.113724D-01
MO Center= 3.9D-01, 8.7D-01, 3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.142535 6 C px 365 -0.140142 14 O px
369 -0.135828 14 O px 154 -0.134088 6 C pz
367 0.132334 14 O pz 371 0.128187 14 O pz
239 -0.116896 9 C px 181 0.115543 7 C px
156 0.112856 6 C px 185 0.111456 7 C px
Vector 47 Occ=2.000000D+00 E=-4.773965D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.352951 6 C s 153 0.267443 6 C py
151 0.233250 6 C s 157 0.231622 6 C py
149 0.188896 6 C py 159 0.118714 6 C s
152 0.113035 6 C px 122 -0.104699 5 C s
372 -0.098732 14 O s 154 0.094853 6 C pz
Vector 48 Occ=0.000000D+00 E= 9.883734D-03
MO Center= 3.0D-01, -1.2D+00, 4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.243873 10 N px 274 -0.229112 10 N pz
268 0.213068 10 N px 270 -0.200228 10 N pz
340 -0.162035 13 O px 301 -0.160942 11 O px
342 0.152274 13 O pz 303 0.151251 11 O pz
336 -0.145150 13 O px 297 -0.144212 11 O px
Vector 49 Occ=0.000000D+00 E= 2.881939D-02
MO Center= -9.0D-01, 5.0D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238964 2 N px 42 -0.224661 2 N pz
36 0.205715 2 N px 38 -0.193462 2 N pz
69 -0.157359 3 O px 11 -0.153506 1 O px
185 0.149701 7 C px 71 0.147984 3 O pz
13 0.144329 1 O pz 65 -0.140625 3 O px
Vector 50 Occ=0.000000D+00 E= 1.052267D-01
MO Center= -1.2D-02, -1.1D+00, 9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.418296 16 H s 248 3.359876 9 C py
275 -3.034153 10 N s 219 -2.663006 8 C py
43 -2.449378 2 N s 247 1.741129 9 C px
130 -1.731568 5 C s 391 1.720497 15 H s
104 -1.579969 4 C pz 102 -1.546605 4 C px
Vector 51 Occ=0.000000D+00 E= 1.172736D-01
MO Center= 6.3D-01, 1.7D+00, 5.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.570846 15 H s 132 -3.653469 5 C py
133 3.558584 5 C pz 131 3.025913 5 C px
323 -2.658561 12 H s 159 -2.513587 6 C s
191 2.266146 7 C pz 43 -2.049289 2 N s
189 2.005691 7 C px 104 -1.850156 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.239971D-01
MO Center= 2.7D-02, 7.6D-02, 2.3D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.696068 16 H s 159 5.019761 6 C s
391 -4.885962 15 H s 248 4.587325 9 C py
133 -4.487180 5 C pz 130 -4.070002 5 C s
131 -4.048365 5 C px 188 3.854412 7 C s
101 -3.497226 4 C s 190 3.168236 7 C py
Vector 53 Occ=0.000000D+00 E= 1.269211D-01
MO Center= 3.5D-01, 3.0D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.583692 8 C px 220 -0.550719 8 C pz
247 -0.452357 9 C px 249 0.430607 9 C pz
131 0.352170 5 C px 160 -0.327580 6 C px
133 -0.325307 5 C pz 162 0.309433 6 C pz
214 0.287049 8 C px 216 -0.269660 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.384749D-01
MO Center= -2.0D-01, 6.7D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.857455 4 C px 104 -0.786570 4 C pz
247 -0.532645 9 C px 249 0.489117 9 C pz
131 -0.431410 5 C px 133 0.389885 5 C pz
44 -0.314644 2 N px 98 0.303524 4 C px
46 0.293451 2 N pz 100 -0.282990 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.537308D-01
MO Center= 8.6D-03, -4.0D-01, 4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.460946 10 N s 43 6.714190 2 N s
130 -4.155728 5 C s 219 3.839446 8 C py
101 -3.557904 4 C s 401 3.520724 16 H s
246 -2.984032 9 C s 104 2.524136 4 C pz
217 -2.450687 8 C s 102 2.412619 4 C px
Vector 56 Occ=0.000000D+00 E= 1.565673D-01
MO Center= -4.1D-01, -1.9D-01, -4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.273898 2 N s 104 5.289517 4 C pz
102 4.680609 4 C px 159 4.684431 6 C s
130 -4.525044 5 C s 219 -4.360448 8 C py
220 3.937514 8 C pz 101 -3.679980 4 C s
275 -3.679547 10 N s 218 3.305168 8 C px
Vector 57 Occ=0.000000D+00 E= 1.693889D-01
MO Center= -8.5D-02, 3.4D-02, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.426609 9 C px 249 -0.390773 9 C pz
189 0.343398 7 C px 191 -0.305335 7 C pz
131 0.214388 5 C px 243 -0.196753 9 C px
245 0.186609 9 C pz 133 -0.151322 5 C pz
127 -0.127457 5 C px 104 -0.118583 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.741939D-01
MO Center= 1.2D+00, 8.4D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.259800 6 C s 130 -4.756287 5 C s
191 -3.540176 7 C pz 101 -3.370235 4 C s
103 -3.210517 4 C py 189 -3.093799 7 C px
14 -2.883198 1 O s 133 -2.846263 5 C pz
188 2.836278 7 C s 219 -2.819575 8 C py
Vector 59 Occ=0.000000D+00 E= 1.979667D-01
MO Center= 1.6D-01, 5.7D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.030119 8 C px 220 -0.919684 8 C pz
102 -0.714244 4 C px 104 0.648423 4 C pz
191 -0.527459 7 C pz 189 0.517604 7 C px
131 -0.451865 5 C px 276 -0.427717 10 N px
278 0.389669 10 N pz 44 0.379517 2 N px
Vector 60 Occ=0.000000D+00 E= 2.006186D-01
MO Center= 1.5D-01, 8.0D-01, 7.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.487741 5 C s 159 -9.077215 6 C s
101 8.246145 4 C s 275 6.387019 10 N s
190 -5.721476 7 C py 162 5.668740 6 C pz
160 5.312237 6 C px 188 -5.144836 7 C s
103 4.975164 4 C py 133 4.511664 5 C pz
Vector 61 Occ=0.000000D+00 E= 2.013794D-01
MO Center= 2.3D-01, 7.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.980797 9 C px 249 -0.947336 9 C pz
162 0.475841 6 C pz 189 -0.463486 7 C px
191 0.465570 7 C pz 160 -0.458245 6 C px
104 0.345785 4 C pz 102 -0.336063 4 C px
218 0.209766 8 C px 220 -0.195401 8 C pz
Vector 62 Occ=0.000000D+00 E= 2.049242D-01
MO Center= -8.8D-02, 1.1D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.238203 2 N s 130 -11.288029 5 C s
159 10.611238 6 C s 101 -8.469667 4 C s
188 7.744839 7 C s 162 -6.365582 6 C pz
131 -6.194300 5 C px 133 -6.166338 5 C pz
160 -5.842704 6 C px 103 -5.563572 4 C py
Vector 63 Occ=0.000000D+00 E= 2.125706D-01
MO Center= -2.5D-01, -8.4D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.785601 2 N s 104 6.174312 4 C pz
275 -6.193447 10 N s 159 5.992804 6 C s
102 5.384535 4 C px 220 5.242231 8 C pz
218 4.712300 8 C px 103 -4.674095 4 C py
133 -4.377507 5 C pz 249 -4.313691 9 C pz
Vector 64 Occ=0.000000D+00 E= 2.229174D-01
MO Center= -9.9D-01, -1.0D+00, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.485175 9 C py 401 7.374450 16 H s
275 -5.641378 10 N s 219 -5.101204 8 C py
43 -3.454445 2 N s 14 3.312485 1 O s
130 -3.109756 5 C s 246 -2.936015 9 C s
247 2.688473 9 C px 220 2.477931 8 C pz
Vector 65 Occ=0.000000D+00 E= 2.331545D-01
MO Center= -3.3D-01, 1.8D+00, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.362069 6 C s 133 -12.127425 5 C pz
131 -11.166834 5 C px 188 10.825629 7 C s
130 -10.768938 5 C s 101 -9.977545 4 C s
190 8.176578 7 C py 391 -8.113893 15 H s
162 -6.841825 6 C pz 160 -6.302151 6 C px
Vector 66 Occ=0.000000D+00 E= 2.414291D-01
MO Center= 5.8D-02, 8.1D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.441277 4 C px 218 -2.439240 8 C px
189 2.417645 7 C px 104 -2.295243 4 C pz
191 -2.281153 7 C pz 220 2.289921 8 C pz
131 -1.787833 5 C px 133 1.696866 5 C pz
44 -0.574292 2 N px 46 0.539240 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.422313D-01
MO Center= 3.4D-01, 8.4D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.005064 10 N s 391 7.444384 15 H s
132 -7.296163 5 C py 133 6.418025 5 C pz
248 -5.943924 9 C py 219 5.777904 8 C py
131 5.381923 5 C px 159 -5.134958 6 C s
103 4.935200 4 C py 304 -4.762481 11 O s
Vector 68 Occ=0.000000D+00 E= 2.473053D-01
MO Center= 1.5D-01, 6.7D-01, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.772539 9 C px 249 -2.623599 9 C pz
218 -2.297598 8 C px 220 2.108618 8 C pz
102 -1.922184 4 C px 104 1.822408 4 C pz
160 1.243558 6 C px 162 -1.077720 6 C pz
276 0.388670 10 N px 243 -0.336179 9 C px
Vector 69 Occ=0.000000D+00 E= 2.497560D-01
MO Center= 2.8D-01, 4.6D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.018464 10 N s 159 -10.197323 6 C s
130 8.795270 5 C s 101 6.517274 4 C s
219 6.239003 8 C py 132 5.257421 5 C py
304 -4.797891 11 O s 220 -4.707830 8 C pz
188 -4.464772 7 C s 162 4.340485 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.550419D-01
MO Center= 6.3D-01, -4.7D-01, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.322910 11 O s 343 -6.734624 13 O s
276 -5.098163 10 N px 278 -5.110263 10 N pz
401 -4.567754 16 H s 72 -3.447376 3 O s
188 3.433478 7 C s 277 -3.392344 10 N py
162 -2.860781 6 C pz 132 -2.698649 5 C py
Vector 71 Occ=0.000000D+00 E= 2.628297D-01
MO Center= 2.4D-01, 9.8D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.726130 10 N s 43 10.052521 2 N s
219 9.066675 8 C py 130 -8.549827 5 C s
188 6.504513 7 C s 101 -6.183329 4 C s
161 6.115241 6 C py 133 -6.062872 5 C pz
131 -5.925058 5 C px 14 -5.666477 1 O s
Vector 72 Occ=0.000000D+00 E= 2.648464D-01
MO Center= 4.2D-01, 1.0D+00, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.971258 8 C px 189 -5.619329 7 C px
220 -5.561207 8 C pz 102 5.448848 4 C px
104 -5.355170 4 C pz 191 5.361955 7 C pz
247 -4.993255 9 C px 249 4.775897 9 C pz
131 -4.687835 5 C px 160 4.626262 6 C px
Vector 73 Occ=0.000000D+00 E= 2.668245D-01
MO Center= 5.3D-02, 1.7D-01, 4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.813923 2 N s 104 7.791238 4 C pz
102 7.481523 4 C px 72 -6.185204 3 O s
275 6.157123 10 N s 248 -5.288089 9 C py
401 -4.291875 16 H s 101 -3.870612 4 C s
131 -3.392797 5 C px 191 -3.335393 7 C pz
Vector 74 Occ=0.000000D+00 E= 2.787261D-01
MO Center= -1.4D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.161213 4 C px 218 2.129688 8 C px
104 -1.736765 4 C pz 220 -1.734090 8 C pz
247 -1.499904 9 C px 249 1.195132 9 C pz
44 -1.034745 2 N px 276 -1.030389 10 N px
131 -1.015331 5 C px 46 0.927546 2 N pz
Vector 75 Occ=0.000000D+00 E= 2.801271D-01
MO Center= 7.9D-02, -2.4D-01, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.307921 8 C pz 249 -7.951225 9 C pz
218 7.565952 8 C px 247 -7.341408 9 C px
304 6.965209 11 O s 104 6.145890 4 C pz
275 -6.097872 10 N s 276 -5.667655 10 N px
278 -5.667745 10 N pz 159 5.443194 6 C s
Vector 76 Occ=0.000000D+00 E= 2.835495D-01
MO Center= -2.4D-01, 4.5D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.216676 5 C s 103 12.514694 4 C py
45 -10.024797 2 N py 14 8.913020 1 O s
275 -8.845466 10 N s 101 8.094910 4 C s
188 -8.059815 7 C s 248 -7.977410 9 C py
159 -7.589017 6 C s 43 -7.448200 2 N s
Vector 77 Occ=0.000000D+00 E= 2.907315D-01
MO Center= 1.2D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.443219 2 N s 133 -7.356716 5 C pz
131 -7.126202 5 C px 104 6.863555 4 C pz
102 6.348058 4 C px 72 -6.249893 3 O s
101 -5.989806 4 C s 159 5.588138 6 C s
130 -5.402836 5 C s 45 -4.472692 2 N py
Vector 78 Occ=0.000000D+00 E= 2.991500D-01
MO Center= -6.0D-01, 3.8D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.013981 11 O s 343 -5.650178 13 O s
276 -4.900357 10 N px 278 -4.914577 10 N pz
277 -3.133411 10 N py 190 -3.117138 7 C py
14 3.060201 1 O s 219 3.032414 8 C py
189 -2.934359 7 C px 130 -2.894971 5 C s
Vector 79 Occ=0.000000D+00 E= 3.076590D-01
MO Center= 2.7D-01, 2.4D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.791482 6 C s 130 -21.603462 5 C s
101 -17.249795 4 C s 43 16.842676 2 N s
188 16.531336 7 C s 275 -15.312942 10 N s
162 -15.041915 6 C pz 131 -14.591313 5 C px
133 -14.465283 5 C pz 160 -13.626178 6 C px
Vector 80 Occ=0.000000D+00 E= 3.097553D-01
MO Center= 1.4D-01, 1.1D+00, 4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.617238 5 C px 162 2.402077 6 C pz
102 -1.863909 4 C px 160 -1.859207 6 C px
133 -1.824289 5 C pz 247 1.721713 9 C px
249 -1.696915 9 C pz 104 1.479602 4 C pz
218 -1.436821 8 C px 191 -1.296430 7 C pz
Vector 81 Occ=0.000000D+00 E= 3.174729D-01
MO Center= 7.7D-01, -3.2D-01, 8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.650289 10 N s 130 -14.382836 5 C s
219 12.154113 8 C py 162 -10.688772 6 C pz
188 10.120896 7 C s 160 -9.330050 6 C px
101 -9.112650 4 C s 304 -8.535171 11 O s
161 8.202473 6 C py 132 -7.325294 5 C py
Vector 82 Occ=0.000000D+00 E= 3.212311D-01
MO Center= -3.8D-01, 1.1D+00, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.132655 6 C s 130 -26.524462 5 C s
188 25.647196 7 C s 101 -20.133689 4 C s
133 -17.378202 5 C pz 131 -17.250038 5 C px
162 -16.520650 6 C pz 43 -15.042221 2 N s
160 -14.846737 6 C px 190 13.513402 7 C py
Vector 83 Occ=0.000000D+00 E= 3.270028D-01
MO Center= -3.1D-02, -3.4D-01, -3.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.901212 11 O px 189 -0.859683 7 C px
307 -0.852341 11 O pz 102 0.833218 4 C px
191 0.823369 7 C pz 104 -0.721602 4 C pz
15 -0.656127 1 O px 17 0.611443 1 O pz
160 0.526256 6 C px 344 -0.460174 13 O px
Vector 84 Occ=0.000000D+00 E= 3.379547D-01
MO Center= -3.8D-01, -8.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.597644 4 C px 104 -3.403459 4 C pz
218 -3.394132 8 C px 220 3.194810 8 C pz
189 1.784971 7 C px 191 -1.708445 7 C pz
133 1.673778 5 C pz 131 -1.509760 5 C px
44 -1.355646 2 N px 46 1.243550 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.402230D-01
MO Center= -2.8D-01, 1.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.169981 5 C s 43 -13.101888 2 N s
101 12.669095 4 C s 159 -12.549750 6 C s
190 -10.735517 7 C py 188 -9.715804 7 C s
162 9.466154 6 C pz 160 8.732134 6 C px
131 6.725568 5 C px 133 6.715771 5 C pz
Vector 86 Occ=0.000000D+00 E= 3.449002D-01
MO Center= 1.4D-01, 7.2D-01, 9.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.942367 5 C s 159 -45.456813 6 C s
188 -39.797743 7 C s 101 35.646576 4 C s
162 30.807036 6 C pz 131 30.565970 5 C px
133 30.184122 5 C pz 160 27.272135 6 C px
132 24.566010 5 C py 161 -19.435601 6 C py
Vector 87 Occ=0.000000D+00 E= 3.583954D-01
MO Center= 7.7D-01, -2.8D-01, 8.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.211718 5 C s 159 -14.212651 6 C s
188 -13.090394 7 C s 101 12.522968 4 C s
162 10.670161 6 C pz 133 9.746598 5 C pz
131 9.593866 5 C px 160 9.625432 6 C px
190 -9.590463 7 C py 275 -7.756477 10 N s
Vector 88 Occ=0.000000D+00 E= 3.709892D-01
MO Center= -5.0D-01, -3.6D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.827260 7 C px 191 -2.480566 7 C pz
160 -2.021430 6 C px 162 1.979404 6 C pz
247 -1.417001 9 C px 131 1.323290 5 C px
220 1.254096 8 C pz 73 1.080863 3 O px
133 -1.076512 5 C pz 75 -1.050682 3 O pz
Vector 89 Occ=0.000000D+00 E= 3.719476D-01
MO Center= -8.2D-02, -4.1D-01, -2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.264600 5 C s 249 -7.015926 9 C pz
247 -6.530120 9 C px 43 -6.110148 2 N s
101 5.259620 4 C s 304 4.949847 11 O s
401 -4.896026 16 H s 278 -4.329115 10 N pz
276 -4.183558 10 N px 190 -3.609524 7 C py
Vector 90 Occ=0.000000D+00 E= 3.772559D-01
MO Center= 8.8D-02, -2.6D-02, 9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.909605 6 C pz 130 7.139014 5 C s
160 7.155814 6 C px 304 6.213784 11 O s
189 -5.776966 7 C px 191 -5.706814 7 C pz
343 -5.671034 13 O s 132 5.616593 5 C py
159 -5.488372 6 C s 277 -5.416215 10 N py
Vector 91 Occ=0.000000D+00 E= 3.809709D-01
MO Center= -3.6D-01, 3.7D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.124889 5 C s 159 -24.663863 6 C s
101 21.123039 4 C s 188 -18.417042 7 C s
131 16.639479 5 C px 133 16.229467 5 C pz
132 15.562900 5 C py 162 15.178519 6 C pz
160 13.417693 6 C px 190 -12.474891 7 C py
Vector 92 Occ=0.000000D+00 E= 3.888782D-01
MO Center= -6.8D-01, 1.7D-02, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.261374 9 C py 130 -5.934094 5 C s
401 5.770353 16 H s 247 4.916040 9 C px
249 4.426986 9 C pz 190 4.189061 7 C py
219 -4.052960 8 C py 400 4.064178 16 H s
155 -3.704729 6 C s 391 3.666959 15 H s
Vector 93 Occ=0.000000D+00 E= 3.933529D-01
MO Center= 8.9D-01, -1.3D-01, 9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.407206 6 C s 130 20.802039 5 C s
101 16.910853 4 C s 188 -16.269516 7 C s
133 15.424190 5 C pz 131 15.078904 5 C px
162 11.973544 6 C pz 190 -11.846339 7 C py
160 10.713772 6 C px 103 8.656516 4 C py
Vector 94 Occ=0.000000D+00 E= 3.962734D-01
MO Center= 4.4D-01, -1.5D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.596995 10 N px 278 -2.546380 10 N pz
44 1.871392 2 N px 46 -1.768645 2 N pz
305 -1.526841 11 O px 307 1.433259 11 O pz
15 -1.242891 1 O px 17 1.165788 1 O pz
344 -0.977037 13 O px 189 -0.940534 7 C px
Vector 95 Occ=0.000000D+00 E= 4.015480D-01
MO Center= 9.3D-02, 6.5D-01, 3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.028323 6 C s 130 13.521052 5 C s
133 12.508610 5 C pz 101 11.830391 4 C s
131 11.769004 5 C px 190 -10.447925 7 C py
188 -9.892757 7 C s 162 8.093891 6 C pz
160 7.346661 6 C px 249 -7.162045 9 C pz
Vector 96 Occ=0.000000D+00 E= 4.073549D-01
MO Center= 1.1D-02, -9.7D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.878093 8 C px 220 -6.458557 8 C pz
276 -5.316253 10 N px 278 4.993031 10 N pz
189 -3.634181 7 C px 191 3.433844 7 C pz
44 3.389556 2 N px 46 -3.159316 2 N pz
102 -2.371652 4 C px 104 2.191767 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.082510D-01
MO Center= -2.0D-01, 6.3D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.377046 5 C s 159 -22.136525 6 C s
188 -17.990471 7 C s 103 16.923643 4 C py
133 16.402834 5 C pz 101 15.972023 4 C s
131 15.340878 5 C px 45 -12.005290 2 N py
162 10.831291 6 C pz 190 -10.189243 7 C py
Vector 98 Occ=0.000000D+00 E= 4.219177D-01
MO Center= 2.8D-01, 4.7D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.696821 5 C s 277 -6.957501 10 N py
343 -6.706278 13 O s 159 -6.445696 6 C s
219 6.130432 8 C py 190 -6.050187 7 C py
45 -5.216238 2 N py 103 5.080754 4 C py
162 4.906581 6 C pz 275 4.876445 10 N s
Vector 99 Occ=0.000000D+00 E= 4.306811D-01
MO Center= 4.6D-02, 3.0D-01, 1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.019151 4 C px 104 -5.582052 4 C pz
189 -5.186434 7 C px 218 5.054482 8 C px
191 4.866797 7 C pz 220 -4.596825 8 C pz
44 -4.401933 2 N px 247 -4.318500 9 C px
46 4.165327 2 N pz 249 4.008010 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.317882D-01
MO Center= 5.2D-01, -1.1D+00, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.055198 5 C s 159 -12.229116 6 C s
101 9.963319 4 C s 190 -8.476061 7 C py
188 -8.023050 7 C s 131 7.594234 5 C px
133 7.494896 5 C pz 162 7.156861 6 C pz
132 6.981264 5 C py 160 6.504060 6 C px
Vector 101 Occ=0.000000D+00 E= 4.403563D-01
MO Center= -1.9D-01, -3.1D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.746485 6 C s 103 -12.567644 4 C py
248 11.460441 9 C py 133 -11.332386 5 C pz
130 -11.057052 5 C s 131 -10.516934 5 C px
188 10.407389 7 C s 220 9.900801 8 C pz
101 -9.221565 4 C s 218 8.762025 8 C px
Vector 102 Occ=0.000000D+00 E= 4.480425D-01
MO Center= -1.9D-02, 6.4D-02, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.124325 5 C s 159 -20.046479 6 C s
190 -16.584756 7 C py 101 15.712270 4 C s
131 14.203524 5 C px 133 14.182720 5 C pz
162 14.105741 6 C pz 188 -14.121742 7 C s
160 12.721569 6 C px 103 11.198735 4 C py
Vector 103 Occ=0.000000D+00 E= 4.573158D-01
MO Center= 4.1D-01, -1.5D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.029129 6 C s 130 -23.936555 5 C s
101 -20.048478 4 C s 188 19.933305 7 C s
132 -18.338549 5 C py 162 -17.085249 6 C pz
131 -15.938721 5 C px 133 -15.228585 5 C pz
160 -15.169882 6 C px 161 10.278372 6 C py
Vector 104 Occ=0.000000D+00 E= 4.616492D-01
MO Center= 5.9D-01, 1.0D+00, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 6.518172 7 C py 45 6.141680 2 N py
103 -5.549455 4 C py 372 -5.498926 14 O s
159 4.857686 6 C s 130 -4.461970 5 C s
132 4.374778 5 C py 14 -4.026303 1 O s
43 3.913786 2 N s 161 -3.880385 6 C py
Vector 105 Occ=0.000000D+00 E= 4.659851D-01
MO Center= -1.7D-01, -9.7D-01, -8.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.195164 10 N s 219 7.522122 8 C py
304 -7.196080 11 O s 277 -6.795126 10 N py
159 -6.156726 6 C s 213 5.551068 8 C s
343 -5.545928 13 O s 14 5.345320 1 O s
104 -5.331377 4 C pz 248 -5.295565 9 C py
Vector 106 Occ=0.000000D+00 E= 4.778395D-01
MO Center= -8.9D-01, 5.6D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.449728 6 C s 130 35.096771 5 C s
188 -29.620674 7 C s 133 27.394261 5 C pz
101 26.985103 4 C s 131 26.892228 5 C px
162 19.871105 6 C pz 160 17.677122 6 C px
190 -16.702246 7 C py 103 15.749410 4 C py
Vector 107 Occ=0.000000D+00 E= 4.974359D-01
MO Center= -5.4D-01, 1.9D-02, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.622137 2 N s 72 -8.213351 3 O s
159 -7.092573 6 C s 220 -7.054588 8 C pz
218 -6.163447 8 C px 249 6.080903 9 C pz
191 5.791151 7 C pz 278 5.586220 10 N pz
189 5.233527 7 C px 247 5.253417 9 C px
Vector 108 Occ=0.000000D+00 E= 5.043944D-01
MO Center= -1.3D-01, 2.3D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.333996 2 N s 104 10.411647 4 C pz
219 -9.873618 8 C py 14 -9.365898 1 O s
102 9.386505 4 C px 248 8.312591 9 C py
46 -7.269020 2 N pz 44 -6.495390 2 N px
72 -6.362747 3 O s 249 -6.120268 9 C pz
Vector 109 Occ=0.000000D+00 E= 5.071350D-01
MO Center= -9.3D-02, -4.6D-01, -5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.405444 5 C s 188 -23.095030 7 C s
159 -22.919984 6 C s 133 20.427530 5 C pz
101 19.902993 4 C s 131 19.742725 5 C px
162 15.072583 6 C pz 160 13.304513 6 C px
190 -11.002488 7 C py 161 -9.801539 6 C py
Vector 110 Occ=0.000000D+00 E= 5.116613D-01
MO Center= 8.7D-01, 2.7D-01, 9.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.061949 10 N s 219 10.518922 8 C py
248 -7.221233 9 C py 372 -6.481187 14 O s
43 -5.983070 2 N s 72 5.451070 3 O s
220 -4.836735 8 C pz 304 -4.252103 11 O s
133 4.060259 5 C pz 191 3.994085 7 C pz
Vector 111 Occ=0.000000D+00 E= 5.267194D-01
MO Center= -3.5D-01, 1.9D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.332330 6 C s 275 -16.807826 10 N s
130 -14.507009 5 C s 101 -12.082100 4 C s
43 11.848859 2 N s 188 11.600431 7 C s
343 10.025887 13 O s 133 -9.975845 5 C pz
131 -9.704099 5 C px 249 6.738707 9 C pz
Vector 112 Occ=0.000000D+00 E= 5.350777D-01
MO Center= 1.1D-01, -7.6D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.983641 10 N s 343 -11.128527 13 O s
43 -10.838312 2 N s 372 -10.090681 14 O s
219 9.063367 8 C py 304 -8.490592 11 O s
104 -7.930927 4 C pz 102 -7.104956 4 C px
322 7.089748 12 H s 242 6.397752 9 C s
Vector 113 Occ=0.000000D+00 E= 5.554502D-01
MO Center= 5.8D-01, 3.8D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.458028 6 C s 275 -16.439252 10 N s
130 -14.879368 5 C s 101 -10.898221 4 C s
188 10.577314 7 C s 184 10.059536 7 C s
131 -9.723278 5 C px 103 -9.634576 4 C py
133 -9.619865 5 C pz 162 -8.858964 6 C pz
Vector 114 Occ=0.000000D+00 E= 5.669911D-01
MO Center= -2.6D-01, 6.0D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.377220 2 N s 275 -11.429975 10 N s
188 -9.286499 7 C s 242 8.515675 9 C s
126 -7.647305 5 C s 72 -7.213788 3 O s
130 7.226065 5 C s 343 6.859469 13 O s
104 6.197290 4 C pz 102 6.099779 4 C px
Vector 115 Occ=0.000000D+00 E= 5.832454D-01
MO Center= -4.4D-01, 4.6D-02, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.415273 2 N s 275 21.399690 10 N s
130 -18.360320 5 C s 14 -17.498254 1 O s
101 -11.285033 4 C s 304 -11.170712 11 O s
188 10.486202 7 C s 159 9.691946 6 C s
242 -9.588162 9 C s 133 -9.523430 5 C pz
Vector 116 Occ=0.000000D+00 E= 5.878965D-01
MO Center= -2.9D-01, 3.1D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.685565 3 O s 14 -8.282758 1 O s
45 8.064890 2 N py 155 5.650845 6 C s
130 -4.999138 5 C s 343 4.824881 13 O s
159 4.705898 6 C s 43 -4.438262 2 N s
188 3.876629 7 C s 103 -3.330717 4 C py
Vector 117 Occ=0.000000D+00 E= 5.980395D-01
MO Center= -6.9D-01, 2.8D-01, -7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.120525 3 O s 159 -17.110664 6 C s
45 16.052884 2 N py 188 -14.928781 7 C s
43 -14.560554 2 N s 133 13.672175 5 C pz
131 13.542350 5 C px 101 12.705440 4 C s
130 11.202328 5 C s 14 -10.268971 1 O s
Vector 118 Occ=0.000000D+00 E= 6.174978D-01
MO Center= 8.2D-01, -1.3D+00, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.716163 11 O s 343 -26.485685 13 O s
130 22.958155 5 C s 159 -22.097220 6 C s
278 -19.072553 10 N pz 101 18.946888 4 C s
276 -19.027847 10 N px 162 18.023408 6 C pz
190 -17.276330 7 C py 131 16.194954 5 C px
Vector 119 Occ=0.000000D+00 E= 6.257204D-01
MO Center= 1.8D-01, 4.5D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.746266 4 C px 104 -1.651782 4 C pz
218 1.492790 8 C px 220 -1.422338 8 C pz
249 1.260880 9 C pz 247 -1.218386 9 C px
131 -0.964699 5 C px 44 -0.740786 2 N px
46 0.700463 2 N pz 133 0.698135 5 C pz
Vector 120 Occ=0.000000D+00 E= 6.361705D-01
MO Center= -3.4D-01, -6.0D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.310620 9 C px 102 2.181847 4 C px
249 2.052316 9 C pz 104 -1.951442 4 C pz
218 1.884202 8 C px 220 -1.682567 8 C pz
276 -1.180197 10 N px 44 -1.160954 2 N px
131 -1.152571 5 C px 133 1.098828 5 C pz
Vector 121 Occ=0.000000D+00 E= 6.390116D-01
MO Center= -6.3D-01, 8.7D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.713166 1 O s 45 -20.325802 2 N py
72 -15.241940 3 O s 304 -12.861854 11 O s
275 12.563708 10 N s 43 -10.663163 2 N s
249 10.137188 9 C pz 104 -9.099429 4 C pz
132 -9.139048 5 C py 219 8.972257 8 C py
Vector 122 Occ=0.000000D+00 E= 6.602694D-01
MO Center= -4.1D-01, -7.9D-03, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.121981 2 N s 97 -10.715547 4 C s
130 -10.734184 5 C s 159 9.916329 6 C s
45 -9.356480 2 N py 101 -9.069988 4 C s
132 -8.571866 5 C py 72 -8.465072 3 O s
275 -7.883924 10 N s 188 7.831358 7 C s
Vector 123 Occ=0.000000D+00 E= 6.616719D-01
MO Center= -2.5D-01, 1.4D+00, -4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.100886 2 N s 155 9.637865 6 C s
104 8.380216 4 C pz 102 7.776178 4 C px
126 -6.805558 5 C s 97 -5.984892 4 C s
249 -5.300142 9 C pz 275 4.884417 10 N s
247 -4.755023 9 C px 72 -4.212323 3 O s
Vector 124 Occ=0.000000D+00 E= 6.647740D-01
MO Center= -2.5D-01, 1.6D+00, -4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.986284 5 C px 133 -0.892454 5 C pz
127 -0.812102 5 C px 44 0.751020 2 N px
129 0.742682 5 C pz 46 -0.712715 2 N pz
104 0.674565 4 C pz 102 -0.614633 4 C px
100 0.481119 4 C pz 98 -0.467231 4 C px
Vector 125 Occ=0.000000D+00 E= 6.735693D-01
MO Center= 7.4D-01, -5.9D-02, 9.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.608750 10 N s 155 9.698736 6 C s
184 -8.955491 7 C s 213 -8.410562 8 C s
304 -7.333084 11 O s 219 6.616073 8 C py
220 -4.858594 8 C pz 218 -4.507807 8 C px
322 3.971056 12 H s 277 3.930053 10 N py
Vector 126 Occ=0.000000D+00 E= 6.739386D-01
MO Center= 6.7D-01, 3.2D-01, 4.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.976836 6 C s 130 -4.350390 5 C s
304 -4.174951 11 O s 275 3.573907 10 N s
184 -3.481250 7 C s 276 3.053694 10 N px
101 -2.768958 4 C s 343 2.623457 13 O s
213 -2.507260 8 C s 278 2.509318 10 N pz
Vector 127 Occ=0.000000D+00 E= 6.740800D-01
MO Center= 5.5D-01, 7.1D-01, 5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.709309 5 C s 159 -5.928325 6 C s
322 5.500469 12 H s 343 -5.475611 13 O s
45 -5.219484 2 N py 101 4.247179 4 C s
103 4.206752 4 C py 14 3.954605 1 O s
275 3.684002 10 N s 72 -3.482705 3 O s
Vector 128 Occ=0.000000D+00 E= 7.128526D-01
MO Center= 7.5D-01, 5.8D-01, 7.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.231061 7 C s 213 -11.656705 8 C s
159 -9.286259 6 C s 188 -8.360394 7 C s
130 7.882125 5 C s 133 7.896160 5 C pz
131 7.473537 5 C px 101 7.326176 4 C s
43 -5.709579 2 N s 126 -5.597708 5 C s
Vector 129 Occ=0.000000D+00 E= 7.215311D-01
MO Center= 4.9D-01, 6.0D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.774082 2 N px 46 -0.746060 2 N pz
131 0.712622 5 C px 98 -0.704224 4 C px
100 0.639622 4 C pz 218 0.604593 8 C px
133 -0.593181 5 C pz 156 0.592143 6 C px
162 0.570798 6 C pz 160 -0.564780 6 C px
Vector 130 Occ=0.000000D+00 E= 7.291873D-01
MO Center= 6.4D-01, 1.0D+00, 5.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.353727 6 C s 130 23.184806 5 C s
101 17.561623 4 C s 188 -17.390930 7 C s
162 15.490647 6 C pz 160 13.908053 6 C px
131 12.981784 5 C px 133 12.662522 5 C pz
190 -12.270740 7 C py 132 12.077737 5 C py
Vector 131 Occ=0.000000D+00 E= 7.345821D-01
MO Center= 3.0D-01, 3.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.271717 8 C px 216 -1.151805 8 C pz
276 -0.855566 10 N px 185 -0.837280 7 C px
278 0.783422 10 N pz 187 0.762357 7 C pz
127 0.739395 5 C px 129 -0.716233 5 C pz
133 0.671264 5 C pz 131 -0.643806 5 C px
Vector 132 Occ=0.000000D+00 E= 7.486770D-01
MO Center= -2.1D-01, 3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.427250 4 C s 43 14.161956 2 N s
155 -11.927970 6 C s 242 10.911131 9 C s
126 10.684652 5 C s 213 -9.613086 8 C s
184 8.165551 7 C s 275 7.828577 10 N s
14 -5.597971 1 O s 130 -5.120566 5 C s
Vector 133 Occ=0.000000D+00 E= 7.564562D-01
MO Center= -1.3D-01, 1.1D+00, -2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.210883 4 C px 100 -1.154400 4 C pz
243 -0.843478 9 C px 245 0.798091 9 C pz
185 0.716788 7 C px 44 -0.690939 2 N px
187 -0.687630 7 C pz 46 0.672839 2 N pz
156 -0.632823 6 C px 189 -0.625890 7 C px
Vector 134 Occ=0.000000D+00 E= 7.734577D-01
MO Center= 2.6D-01, 3.4D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.125202 6 C s 130 17.199655 5 C s
101 13.655787 4 C s 133 13.555962 5 C pz
131 12.813914 5 C px 188 -12.563170 7 C s
103 11.055613 4 C py 190 -10.937981 7 C py
248 -9.873325 9 C py 162 9.224290 6 C pz
Vector 135 Occ=0.000000D+00 E= 7.887346D-01
MO Center= 3.0D-01, -2.5D-02, 3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.815228 7 C s 372 -10.350783 14 O s
322 9.869853 12 H s 43 6.179325 2 N s
97 -5.151549 4 C s 104 5.084855 4 C pz
14 -4.825124 1 O s 102 4.419230 4 C px
126 4.159257 5 C s 213 3.997951 8 C s
Vector 136 Occ=0.000000D+00 E= 7.912132D-01
MO Center= -2.6D-01, 1.3D+00, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.044429 5 C s 132 11.991436 5 C py
97 -10.703692 4 C s 322 -8.563228 12 H s
130 6.915603 5 C s 162 6.439725 6 C pz
159 -6.029462 6 C s 390 -6.051721 15 H s
43 5.950790 2 N s 160 5.745195 6 C px
Vector 137 Occ=0.000000D+00 E= 7.991025D-01
MO Center= 1.9D-01, 8.3D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.546635 6 C pz 131 1.502188 5 C px
160 -1.436146 6 C px 156 1.363794 6 C px
185 -1.344910 7 C px 133 -1.268428 5 C pz
187 1.272594 7 C pz 158 -1.249684 6 C pz
189 1.219991 7 C px 127 -1.172543 5 C px
Vector 138 Occ=0.000000D+00 E= 8.056173D-01
MO Center= 1.1D-01, 7.5D-01, 3.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.768177 10 N px 184 -0.650241 7 C s
97 -0.633061 4 C s 156 0.565067 6 C px
247 0.548682 9 C px 189 0.509817 7 C px
213 0.508617 8 C s 158 -0.491075 6 C pz
162 0.478807 6 C pz 218 -0.480660 8 C px
Vector 139 Occ=0.000000D+00 E= 8.073063D-01
MO Center= -1.9D-02, 4.9D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.540827 7 C s 97 12.863429 4 C s
213 -12.086957 8 C s 155 -9.772393 6 C s
43 -8.646110 2 N s 275 8.375402 10 N s
343 -6.237332 13 O s 249 -6.176953 9 C pz
247 -5.463351 9 C px 271 -4.778290 10 N s
Vector 140 Occ=0.000000D+00 E= 8.488104D-01
MO Center= 6.6D-02, -4.4D-02, 7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.989094 7 C s 126 -6.961164 5 C s
155 -6.566020 6 C s 39 -6.219356 2 N s
275 -6.173141 10 N s 271 6.091163 10 N s
130 5.636962 5 C s 97 4.650194 4 C s
188 -4.346279 7 C s 248 -3.768279 9 C py
Vector 141 Occ=0.000000D+00 E= 8.552618D-01
MO Center= -5.6D-01, 9.8D-02, -6.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.260872 8 C s 39 8.764230 2 N s
130 8.079567 5 C s 275 -7.375976 10 N s
372 6.389458 14 O s 322 -6.222803 12 H s
101 5.758808 4 C s 242 -4.920475 9 C s
184 -4.810771 7 C s 162 4.693830 6 C pz
Vector 142 Occ=0.000000D+00 E= 8.608742D-01
MO Center= 2.9D-01, -5.5D-01, 3.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.644359 4 C s 271 9.273736 10 N s
43 -6.580424 2 N s 155 5.786476 6 C s
130 4.834215 5 C s 242 -4.741975 9 C s
244 -4.662427 9 C py 343 -4.049752 13 O s
39 3.833920 2 N s 101 3.663580 4 C s
Vector 143 Occ=0.000000D+00 E= 8.854075D-01
MO Center= 1.6D-01, 1.6D+00, 3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.716343 5 C s 155 -10.610265 6 C s
97 7.972241 4 C s 213 7.387925 8 C s
322 -6.601165 12 H s 242 -5.109653 9 C s
158 4.661982 6 C pz 43 -4.474509 2 N s
156 4.357706 6 C px 127 3.951657 5 C px
Vector 144 Occ=0.000000D+00 E= 8.895507D-01
MO Center= 7.3D-01, 2.7D-01, 7.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.774133 8 C px 220 -1.716755 8 C pz
189 -1.602913 7 C px 191 1.495370 7 C pz
276 -1.462098 10 N px 278 1.421973 10 N pz
160 0.940503 6 C px 162 -0.783008 6 C pz
127 0.736150 5 C px 133 0.640108 5 C pz
Vector 145 Occ=0.000000D+00 E= 8.932124D-01
MO Center= 1.2D-01, 3.4D-01, 8.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.183613 6 C s 126 -14.625048 5 C s
184 -13.852026 7 C s 242 9.705811 9 C s
213 5.924218 8 C s 215 4.920495 8 C py
185 4.283720 7 C px 187 4.159166 7 C pz
128 3.997826 5 C py 186 3.995400 7 C py
Vector 146 Occ=0.000000D+00 E= 8.987345D-01
MO Center= -1.7D-01, 4.8D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.042869 4 C px 104 -1.012232 4 C pz
44 -0.888427 2 N px 46 0.861342 2 N pz
40 0.656904 2 N px 42 -0.635344 2 N pz
158 -0.510695 6 C pz 214 0.511480 8 C px
127 -0.502212 5 C px 156 0.500888 6 C px
Vector 147 Occ=0.000000D+00 E= 9.187480D-01
MO Center= 6.3D-01, 2.2D-02, 6.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.865164 8 C pz 214 0.808105 8 C px
272 -0.582378 10 N px 187 0.576468 7 C pz
185 -0.569949 7 C px 274 0.564989 10 N pz
112 0.494090 4 C dxy 115 -0.448071 4 C dyz
327 -0.447268 12 H px 329 0.422739 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.239796D-01
MO Center= -2.0D-02, 2.2D-01, -3.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.416772 9 C s 97 -18.856398 4 C s
213 -18.256404 8 C s 155 -17.878464 6 C s
126 15.122321 5 C s 184 13.080206 7 C s
271 6.643641 10 N s 244 4.970502 9 C py
304 -4.831191 11 O s 39 4.296540 2 N s
Vector 149 Occ=0.000000D+00 E= 9.446407D-01
MO Center= 3.0D-01, -6.2D-01, 3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.031489 8 C px 220 -1.888376 8 C pz
276 -1.597782 10 N px 278 1.578643 10 N pz
272 1.126589 10 N px 274 -1.115461 10 N pz
189 -0.891819 7 C px 249 0.877009 9 C pz
191 0.852466 7 C pz 247 -0.759066 9 C px
Vector 150 Occ=0.000000D+00 E= 9.472675D-01
MO Center= -5.4D-02, 7.2D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.479741 5 C s 97 -10.841829 4 C s
99 -10.268770 4 C py 130 8.642810 5 C s
159 -7.733554 6 C s 184 7.330529 7 C s
128 -6.777791 5 C py 101 6.560744 4 C s
188 -6.518207 7 C s 131 5.973538 5 C px
Vector 151 Occ=0.000000D+00 E= 9.673825D-01
MO Center= -6.6D-01, 6.5D-01, -7.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.738722 4 C px 44 1.653734 2 N px
104 1.584577 4 C pz 46 -1.523205 2 N pz
40 -1.208654 2 N px 42 1.124106 2 N pz
218 0.975195 8 C px 276 -0.939436 10 N px
220 -0.931432 8 C pz 278 0.915095 10 N pz
Vector 152 Occ=0.000000D+00 E= 9.688614D-01
MO Center= -1.7D-01, 5.1D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.434303 9 C s 213 -13.662028 8 C s
99 11.855210 4 C py 186 -9.640175 7 C py
184 8.425485 7 C s 215 -8.174269 8 C py
97 -6.772506 4 C s 244 5.905474 9 C py
129 4.368734 5 C pz 127 4.272720 5 C px
Vector 153 Occ=0.000000D+00 E= 9.812143D-01
MO Center= 5.4D-02, -3.6D-01, 9.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.765781 8 C px 220 -1.631229 8 C pz
102 -1.458203 4 C px 276 -1.408271 10 N px
104 1.399287 4 C pz 278 1.296369 10 N pz
44 1.227658 2 N px 46 -1.180811 2 N pz
272 0.983914 10 N px 274 -0.926417 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.005777D+00
MO Center= -3.2D-01, 3.4D-01, -3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -8.970709 9 C s 213 8.863958 8 C s
43 6.874048 2 N s 372 -6.200554 14 O s
184 6.004896 7 C s 72 -5.492116 3 O s
130 4.941754 5 C s 248 -4.733600 9 C py
187 4.294191 7 C pz 185 4.227598 7 C px
Vector 155 Occ=0.000000D+00 E= 1.029232D+00
MO Center= 6.8D-01, -3.8D-01, 7.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -12.677921 7 C py 155 11.541288 6 C s
275 8.336244 10 N s 215 -7.627110 8 C py
242 -7.134269 9 C s 97 7.048945 4 C s
214 -6.581248 8 C px 216 -6.252960 8 C pz
157 -6.011594 6 C py 128 5.577542 5 C py
Vector 156 Occ=0.000000D+00 E= 1.034180D+00
MO Center= 3.8D-01, 3.9D-01, 3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.583788 4 C s 39 6.213545 2 N s
275 5.268048 10 N s 155 -4.659826 6 C s
100 3.554119 4 C pz 190 3.462630 7 C py
186 3.344705 7 C py 98 3.261348 4 C px
159 2.914995 6 C s 219 -2.895957 8 C py
Vector 157 Occ=0.000000D+00 E= 1.049676D+00
MO Center= 1.9D-01, -3.1D-01, 2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.439704 8 C s 271 -8.806517 10 N s
155 -8.587901 6 C s 186 7.287304 7 C py
130 7.054710 5 C s 372 6.752945 14 O s
39 -6.437230 2 N s 97 6.092748 4 C s
159 -5.918217 6 C s 188 -5.865532 7 C s
Vector 158 Occ=0.000000D+00 E= 1.063350D+00
MO Center= -2.0D-01, 2.2D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.866292 8 C s 97 -7.835730 4 C s
43 -5.941003 2 N s 39 5.619293 2 N s
271 -5.594459 10 N s 372 -4.376718 14 O s
186 4.116948 7 C py 128 -3.664594 5 C py
275 3.366838 10 N s 14 3.082235 1 O s
Vector 159 Occ=0.000000D+00 E= 1.109796D+00
MO Center= 1.6D-02, -3.5D-01, 4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.490171 9 C px 98 -1.280787 4 C px
245 -1.110476 9 C pz 100 0.898425 4 C pz
129 -0.572026 5 C pz 216 0.531817 8 C pz
249 0.521862 9 C pz 405 -0.481593 16 H px
227 0.465530 8 C dxx 112 0.447200 4 C dxy
Vector 160 Occ=0.000000D+00 E= 1.112977D+00
MO Center= 2.8D-01, 3.3D-01, 2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.437614 8 C s 184 -8.715837 7 C s
155 6.826123 6 C s 187 5.297949 7 C pz
185 4.719447 7 C px 99 3.704624 4 C py
245 -3.583164 9 C pz 243 -3.343375 9 C px
215 3.290076 8 C py 126 -3.154859 5 C s
Vector 161 Occ=0.000000D+00 E= 1.134524D+00
MO Center= -4.0D-01, 6.0D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.084643 5 C px 129 -0.997205 5 C pz
214 0.714891 8 C px 216 -0.682797 8 C pz
98 -0.661826 4 C px 100 0.503645 4 C pz
115 0.500280 4 C dyz 112 -0.493437 4 C dxy
395 -0.491208 15 H px 397 0.460888 15 H pz
Vector 162 Occ=0.000000D+00 E= 1.144468D+00
MO Center= -4.7D-02, 2.2D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.074541 5 C s 155 -13.141509 6 C s
97 -8.192914 4 C s 213 -7.846343 8 C s
100 -7.666377 4 C pz 98 -7.277441 4 C px
184 6.819702 7 C s 43 -5.635012 2 N s
242 5.428217 9 C s 39 -4.880968 2 N s
Vector 163 Occ=0.000000D+00 E= 1.158608D+00
MO Center= 2.3D-01, -3.8D-01, 2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.909736 4 C px 243 -0.842642 9 C px
245 0.677292 9 C pz 405 0.631343 16 H px
199 0.627316 7 C dxy 202 -0.614048 7 C dyz
301 0.604075 11 O px 407 -0.597403 16 H pz
100 -0.587618 4 C pz 303 -0.562671 11 O pz
Vector 164 Occ=0.000000D+00 E= 1.165736D+00
MO Center= 8.9D-01, -8.8D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -16.658346 9 C s 155 16.344870 6 C s
184 -14.381124 7 C s 215 13.765048 8 C py
126 -10.810529 5 C s 97 10.617688 4 C s
213 8.627394 8 C s 244 -8.348155 9 C py
187 6.455177 7 C pz 372 -6.279373 14 O s
Vector 165 Occ=0.000000D+00 E= 1.173427D+00
MO Center= 3.3D-01, -6.9D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.709051 10 N s 184 16.470098 7 C s
155 -14.823405 6 C s 159 13.606164 6 C s
242 13.325753 9 C s 215 -11.954881 8 C py
275 -10.145486 10 N s 130 -10.059565 5 C s
97 -9.414105 4 C s 126 8.988568 5 C s
Vector 166 Occ=0.000000D+00 E= 1.176737D+00
MO Center= -3.9D-01, -8.1D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.760871 13 O px 342 -0.643472 13 O pz
11 0.605553 1 O px 271 -0.571594 10 N s
69 -0.568439 3 O px 13 -0.545208 1 O pz
301 -0.523628 11 O px 71 0.508860 3 O pz
54 -0.503314 2 N dxy 344 -0.502130 13 O px
Vector 167 Occ=0.000000D+00 E= 1.185194D+00
MO Center= -8.2D-01, -2.1D-02, -8.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.638049 3 O px 71 0.610952 3 O pz
11 0.601349 1 O px 13 -0.553558 1 O pz
256 -0.508632 9 C dxx 261 0.509026 9 C dzz
73 0.446260 3 O px 340 -0.443498 13 O px
15 -0.439747 1 O px 199 0.425780 7 C dxy
Vector 168 Occ=0.000000D+00 E= 1.187323D+00
MO Center= 7.7D-02, 2.4D-01, 5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.114006 5 C s 39 15.353268 2 N s
155 13.179426 6 C s 242 -9.782982 9 C s
100 8.830937 4 C pz 98 8.193924 4 C px
213 7.959363 8 C s 129 -6.767642 5 C pz
127 -5.995337 5 C px 368 -4.378222 14 O s
Vector 169 Occ=0.000000D+00 E= 1.197231D+00
MO Center= -1.5D+00, 5.0D-01, -1.7D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.542302 6 C s 130 14.011136 5 C s
188 -12.590719 7 C s 101 11.128259 4 C s
133 11.092067 5 C pz 131 10.876568 5 C px
43 -8.964925 2 N s 162 8.070557 6 C pz
72 7.639955 3 O s 160 7.182327 6 C px
Vector 170 Occ=0.000000D+00 E= 1.205559D+00
MO Center= -5.6D-01, -6.6D-01, -5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.063775 8 C px 220 -1.046363 8 C pz
247 -0.934650 9 C px 249 0.914269 9 C pz
340 -0.815514 13 O px 276 -0.776583 10 N px
342 0.760400 13 O pz 278 0.718651 10 N pz
344 0.708184 13 O px 257 -0.697261 9 C dxy
Vector 171 Occ=0.000000D+00 E= 1.217755D+00
MO Center= -1.7D+00, 8.5D-01, -1.9D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.678973 2 N px 46 -1.583733 2 N pz
11 1.127564 1 O px 15 -1.091213 1 O px
13 -1.064532 1 O pz 17 1.032408 1 O pz
73 -0.833183 3 O px 69 0.813089 3 O px
75 0.774729 3 O pz 71 -0.769903 3 O pz
Vector 172 Occ=0.000000D+00 E= 1.218196D+00
MO Center= -6.2D-02, 2.1D-01, -8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.701537 4 C s 155 11.176094 6 C s
159 10.356665 6 C s 126 -9.265509 5 C s
130 -8.898712 5 C s 133 -7.797744 5 C pz
184 -7.677483 7 C s 131 -7.445320 5 C px
101 -7.123831 4 C s 188 7.140020 7 C s
Vector 173 Occ=0.000000D+00 E= 1.221544D+00
MO Center= 1.1D+00, -1.6D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.494548 10 N px 278 -1.394247 10 N pz
301 1.128801 11 O px 303 -1.051765 11 O pz
305 -1.001512 11 O px 307 0.923769 11 O pz
340 0.829030 13 O px 344 -0.797494 13 O px
342 -0.776361 13 O pz 346 0.750079 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.241064D+00
MO Center= 5.2D-01, -3.4D-01, 5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.402056 4 C s 213 9.228504 8 C s
242 -8.616321 9 C s 126 -8.419785 5 C s
275 8.021514 10 N s 343 -7.571665 13 O s
100 6.021677 4 C pz 98 5.925473 4 C px
128 5.489947 5 C py 188 5.443781 7 C s
Vector 175 Occ=0.000000D+00 E= 1.253017D+00
MO Center= -5.6D-02, -5.0D-01, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.611622 9 C s 72 10.810566 3 O s
43 -10.725861 2 N s 275 9.907287 10 N s
97 -9.290520 4 C s 155 -7.738779 6 C s
126 7.689840 5 C s 343 -7.710458 13 O s
100 -5.956756 4 C pz 45 5.888792 2 N py
Vector 176 Occ=0.000000D+00 E= 1.260598D+00
MO Center= -9.2D-02, -6.6D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.008584 9 C s 97 -16.240879 4 C s
155 -12.004549 6 C s 126 11.215474 5 C s
213 -8.556679 8 C s 343 7.837535 13 O s
100 -7.766253 4 C pz 244 7.559563 9 C py
304 -7.249060 11 O s 98 -7.152858 4 C px
Vector 177 Occ=0.000000D+00 E= 1.262436D+00
MO Center= 1.6D+00, 6.0D-01, 1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.224754 7 C px 191 -2.147773 7 C pz
218 -1.890363 8 C px 220 1.829786 8 C pz
369 1.521958 14 O px 371 -1.419411 14 O pz
373 -1.225230 14 O px 375 1.166514 14 O pz
102 -1.106930 4 C px 247 1.019277 9 C px
Vector 178 Occ=0.000000D+00 E= 1.270159D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.233452 8 C s 155 15.147737 6 C s
242 -13.989182 9 C s 184 -13.812436 7 C s
215 8.972303 8 C py 126 -7.596748 5 C s
159 -6.716468 6 C s 97 6.430388 4 C s
130 6.370670 5 C s 244 -6.326500 9 C py
Vector 179 Occ=0.000000D+00 E= 1.277363D+00
MO Center= -4.6D-01, 6.8D-01, -5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.206320 4 C px 104 -1.139015 4 C pz
141 -0.910621 5 C dxy 44 -0.878167 2 N px
98 -0.862249 4 C px 100 0.828257 4 C pz
46 0.817592 2 N pz 144 0.819373 5 C dyz
40 0.793568 2 N px 247 -0.783717 9 C px
Vector 180 Occ=0.000000D+00 E= 1.282146D+00
MO Center= -5.6D-01, -7.7D-02, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.498888 1 O s 304 -13.588222 11 O s
43 -12.770603 2 N s 343 8.525243 13 O s
45 -7.628606 2 N py 39 -7.557750 2 N s
155 -7.533259 6 C s 97 6.747505 4 C s
276 6.548006 10 N px 278 6.562246 10 N pz
Vector 181 Occ=0.000000D+00 E= 1.296967D+00
MO Center= 6.5D-02, 1.8D-01, 5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.484272 8 C s 184 -8.876887 7 C s
159 8.404932 6 C s 186 7.569937 7 C py
130 -6.827475 5 C s 14 -6.471438 1 O s
245 -6.296745 9 C pz 155 -6.265083 6 C s
243 -5.970763 9 C px 242 -5.878831 9 C s
Vector 182 Occ=0.000000D+00 E= 1.306796D+00
MO Center= -1.9D-01, 4.1D-01, -2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.416231 9 C s 126 -8.665139 5 C s
72 -7.391107 3 O s 155 -6.770727 6 C s
184 -5.933430 7 C s 43 5.554989 2 N s
99 5.051103 4 C py 130 4.975943 5 C s
45 -4.515698 2 N py 343 -4.534979 13 O s
Vector 183 Occ=0.000000D+00 E= 1.318228D+00
MO Center= 1.2D-01, -3.9D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.884204 8 C px 220 -1.794363 8 C pz
189 -1.458129 7 C px 247 -1.447661 9 C px
102 1.426703 4 C px 191 1.392465 7 C pz
249 1.366848 9 C pz 104 -1.344333 4 C pz
214 -1.210597 8 C px 216 1.152234 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.322779D+00
MO Center= 4.0D-02, 3.7D-01, 8.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.603824 9 C s 130 8.834693 5 C s
97 -8.575480 4 C s 14 7.335626 1 O s
72 -7.117533 3 O s 159 -6.991847 6 C s
45 -6.786199 2 N py 244 6.814601 9 C py
213 -6.606795 8 C s 343 -5.795614 13 O s
Vector 185 Occ=0.000000D+00 E= 1.338339D+00
MO Center= 1.7D-02, -4.3D-01, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.152973 9 C s 275 -17.313101 10 N s
97 -14.493057 4 C s 304 11.023753 11 O s
184 10.340113 7 C s 244 9.996894 9 C py
14 9.740048 1 O s 43 -9.151406 2 N s
99 8.636844 4 C py 271 -8.323297 10 N s
Vector 186 Occ=0.000000D+00 E= 1.346725D+00
MO Center= 2.2D-01, -4.2D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.661083 13 O s 242 9.177436 9 C s
43 -8.273348 2 N s 275 -8.053616 10 N s
215 -5.931712 8 C py 213 -5.176031 8 C s
184 5.076759 7 C s 10 -5.015834 1 O s
368 5.011610 14 O s 278 4.629136 10 N pz
Vector 187 Occ=0.000000D+00 E= 1.357368D+00
MO Center= 1.3D-01, -5.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.242878 2 N s 130 -14.129471 5 C s
184 13.861336 7 C s 159 13.087483 6 C s
304 -12.572288 11 O s 343 12.272946 13 O s
101 -11.353286 4 C s 242 -11.255991 9 C s
72 -10.954278 3 O s 131 -10.677041 5 C px
Vector 188 Occ=0.000000D+00 E= 1.383499D+00
MO Center= -1.6D-01, -3.0D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.408842 3 O s 14 -8.413258 1 O s
45 7.315716 2 N py 97 6.902103 4 C s
159 -6.455178 6 C s 244 -5.878191 9 C py
99 -5.072006 4 C py 242 -4.958752 9 C s
101 4.612064 4 C s 271 4.599441 10 N s
Vector 189 Occ=0.000000D+00 E= 1.394305D+00
MO Center= 2.2D-01, 7.9D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.066542 6 C dxx 174 -1.067989 6 C dzz
261 -0.797977 9 C dzz 257 -0.788286 9 C dxy
256 0.761415 9 C dxx 127 0.725109 5 C px
140 0.678845 5 C dxx 227 0.648228 8 C dxx
129 -0.639922 5 C pz 145 -0.636764 5 C dzz
Vector 190 Occ=0.000000D+00 E= 1.401968D+00
MO Center= 6.6D-01, -9.1D-02, 7.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.864394 10 N s 304 -11.332553 11 O s
130 -11.215495 5 C s 188 8.958718 7 C s
101 -8.690894 4 C s 213 -7.740430 8 C s
45 -7.617001 2 N py 219 7.568821 8 C py
159 7.230214 6 C s 99 6.949715 4 C py
Vector 191 Occ=0.000000D+00 E= 1.411215D+00
MO Center= -1.3D-01, -4.5D-01, -9.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.491705 10 N s 339 6.404766 13 O s
343 -6.329446 13 O s 97 -5.994411 4 C s
213 -5.623889 8 C s 242 4.789614 9 C s
68 3.851868 3 O s 159 -3.374988 6 C s
271 -3.364737 10 N s 72 -3.229305 3 O s
Vector 192 Occ=0.000000D+00 E= 1.416262D+00
MO Center= -1.5D-01, 7.7D-01, -2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.400251 6 C s 242 -9.136315 9 C s
159 8.418292 6 C s 43 7.415365 2 N s
99 -7.269148 4 C py 130 -6.843705 5 C s
126 -6.796438 5 C s 72 -6.724284 3 O s
101 -6.442163 4 C s 133 -6.299601 5 C pz
Vector 193 Occ=0.000000D+00 E= 1.426589D+00
MO Center= -1.5D-01, -2.3D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.479437 11 O s 14 11.407571 1 O s
343 -10.978641 13 O s 155 -8.667837 6 C s
300 -8.536119 11 O s 45 -7.858950 2 N py
10 -6.806601 1 O s 72 -6.106751 3 O s
339 6.124701 13 O s 276 -5.783685 10 N px
Vector 194 Occ=0.000000D+00 E= 1.432493D+00
MO Center= 5.3D-02, 9.0D-01, -3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.434092 6 C dxy 173 -1.400835 6 C dyz
156 -1.222632 6 C px 158 1.135553 6 C pz
185 1.066930 7 C px 187 -0.965030 7 C pz
141 -0.944421 5 C dxy 144 0.793197 5 C dyz
260 0.769964 9 C dyz 127 0.730438 5 C px
Vector 195 Occ=0.000000D+00 E= 1.435426D+00
MO Center= -2.4D-01, 1.4D-01, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.602776 2 N s 184 10.821558 7 C s
304 8.981363 11 O s 159 8.694930 6 C s
104 7.806212 4 C pz 72 -7.495400 3 O s
68 7.256701 3 O s 14 -7.165392 1 O s
130 -7.196809 5 C s 242 -7.170257 9 C s
Vector 196 Occ=0.000000D+00 E= 1.451424D+00
MO Center= -8.5D-01, -7.2D-04, -9.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.015184 3 O s 45 8.502026 2 N py
343 -8.268894 13 O s 126 -7.608992 5 C s
159 -7.174110 6 C s 68 -6.983059 3 O s
43 -6.764057 2 N s 275 6.434906 10 N s
184 6.311493 7 C s 101 6.276804 4 C s
Vector 197 Occ=0.000000D+00 E= 1.461994D+00
MO Center= -4.1D-01, 1.1D-01, -4.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.223539 9 C s 213 10.653301 8 C s
275 -9.671245 10 N s 14 -9.515015 1 O s
184 -8.603409 7 C s 304 7.795313 11 O s
10 7.750095 1 O s 45 7.222042 2 N py
126 -6.774727 5 C s 43 6.588136 2 N s
Vector 198 Occ=0.000000D+00 E= 1.464273D+00
MO Center= 1.3D-01, 7.3D-02, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.264398 4 C dxy 115 -1.253725 4 C dyz
199 1.208910 7 C dxy 202 -1.124944 7 C dyz
231 -0.838353 8 C dyz 228 0.788698 8 C dxy
242 0.747291 9 C s 232 -0.668783 8 C dzz
213 0.606009 8 C s 140 0.601035 5 C dxx
Vector 199 Occ=0.000000D+00 E= 1.480909D+00
MO Center= -2.6D-01, 5.6D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.170372 6 C s 213 6.401601 8 C s
368 -5.675548 14 O s 216 -4.340770 8 C pz
130 -4.288060 5 C s 159 4.283598 6 C s
214 -3.978618 8 C px 188 3.692748 7 C s
275 -3.542824 10 N s 97 -3.520067 4 C s
Vector 200 Occ=0.000000D+00 E= 1.499390D+00
MO Center= 1.1D-01, -3.4D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.246613 8 C dxy 231 -1.079295 8 C dyz
141 -0.859152 5 C dxy 144 0.766922 5 C dyz
111 -0.592558 4 C dxx 116 0.560624 4 C dzz
257 -0.540939 9 C dxy 260 0.539492 9 C dyz
272 0.526548 10 N px 232 0.510623 8 C dzz
Vector 201 Occ=0.000000D+00 E= 1.502863D+00
MO Center= 7.9D-02, -1.3D-01, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.494506 4 C py 215 -9.585020 8 C py
126 -9.310460 5 C s 214 -9.342304 8 C px
216 -9.009693 8 C pz 184 8.961956 7 C s
245 -8.959422 9 C pz 186 -8.210450 7 C py
155 7.895975 6 C s 243 -7.841188 9 C px
Vector 202 Occ=0.000000D+00 E= 1.531338D+00
MO Center= 2.6D-01, 3.2D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.601055 4 C s 213 -19.611743 8 C s
126 -12.499271 5 C s 184 11.334070 7 C s
300 -6.177044 11 O s 343 -6.187442 13 O s
304 5.276952 11 O s 72 5.043953 3 O s
128 4.968127 5 C py 278 -4.533376 10 N pz
Vector 203 Occ=0.000000D+00 E= 1.536702D+00
MO Center= 3.8D-01, 9.2D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.736391 9 C s 99 13.793230 4 C py
159 7.082016 6 C s 244 6.965825 9 C py
130 -6.747686 5 C s 126 -6.612647 5 C s
127 6.392215 5 C px 129 6.328906 5 C pz
128 4.976202 5 C py 155 -4.662015 6 C s
Vector 204 Occ=0.000000D+00 E= 1.550229D+00
MO Center= 2.0D-01, 1.7D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 27.021529 9 C s 213 -20.291436 8 C s
97 -17.820596 4 C s 216 10.117921 8 C pz
214 9.834487 8 C px 155 8.370429 6 C s
243 7.472964 9 C px 245 7.345081 9 C pz
184 -7.195859 7 C s 244 6.354582 9 C py
Vector 205 Occ=0.000000D+00 E= 1.553372D+00
MO Center= 7.6D-02, 1.0D+00, -1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 14.318277 4 C py 97 -10.641091 4 C s
242 10.180103 9 C s 215 -9.941401 8 C py
244 9.639583 9 C py 186 -8.775691 7 C py
245 -8.267085 9 C pz 155 7.644879 6 C s
184 -6.897768 7 C s 243 -6.892555 9 C px
Vector 206 Occ=0.000000D+00 E= 1.577131D+00
MO Center= 5.7D-01, -5.4D-02, 6.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.783971 9 C s 213 -14.046831 8 C s
126 -11.391117 5 C s 216 10.262883 8 C pz
271 -9.874331 10 N s 214 9.251433 8 C px
300 7.703161 11 O s 99 6.491510 4 C py
273 -5.985432 10 N py 368 5.459636 14 O s
Vector 207 Occ=0.000000D+00 E= 1.599564D+00
MO Center= 9.1D-01, 4.2D-01, 9.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.774958 4 C s 126 -13.150717 5 C s
184 11.747909 7 C s 242 -9.632222 9 C s
215 -8.471051 8 C py 186 -8.364418 7 C py
99 8.309430 4 C py 128 7.431442 5 C py
368 6.496562 14 O s 322 -6.122804 12 H s
Vector 208 Occ=0.000000D+00 E= 1.618993D+00
MO Center= 1.3D-01, 5.9D-01, 6.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.322024 8 C s 97 18.877013 4 C s
184 -13.415407 7 C s 242 -12.871374 9 C s
215 8.192093 8 C py 186 7.743808 7 C py
244 -7.635055 9 C py 39 -6.420266 2 N s
99 -5.814150 4 C py 155 5.781196 6 C s
Vector 209 Occ=0.000000D+00 E= 1.620571D+00
MO Center= -5.7D-01, 1.8D-01, -6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.416405 9 C dxy 213 1.332644 8 C s
260 -1.304489 9 C dyz 97 0.999603 4 C s
111 -0.979528 4 C dxx 156 -0.864167 6 C px
184 -0.862657 7 C s 185 0.839359 7 C px
116 0.831805 4 C dzz 141 -0.825025 5 C dxy
Vector 210 Occ=0.000000D+00 E= 1.632512D+00
MO Center= -5.0D-02, -9.0D-01, 3.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.681768 4 C dyz 141 0.660332 5 C dxy
144 -0.662406 5 C dyz 112 0.653250 4 C dxy
261 0.526131 9 C dzz 256 -0.509552 9 C dxx
358 0.500257 13 O dzz 353 -0.481315 13 O dxx
318 0.446115 11 O dyz 315 -0.441877 11 O dxy
Vector 211 Occ=0.000000D+00 E= 1.643860D+00
MO Center= -1.3D+00, 1.7D-01, -1.4D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.676842 4 C dxy 115 -0.632830 4 C dyz
28 0.540892 1 O dyz 83 -0.535093 3 O dxy
25 -0.497281 1 O dxy 86 0.438698 3 O dyz
24 -0.433859 1 O dxx 140 0.387770 5 C dxx
29 0.384949 1 O dzz 315 -0.377105 11 O dxy
Vector 212 Occ=0.000000D+00 E= 1.652107D+00
MO Center= 1.6D-01, 1.1D+00, 7.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.232065 6 C s 184 -15.234346 7 C s
126 -14.717781 5 C s 97 10.300471 4 C s
159 -8.382121 6 C s 130 7.321822 5 C s
101 6.363383 4 C s 190 -5.942062 7 C py
103 5.405640 4 C py 133 5.257953 5 C pz
Vector 213 Occ=0.000000D+00 E= 1.662044D+00
MO Center= -2.2D-02, -1.3D-01, -1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.123639 9 C s 213 -21.736427 8 C s
184 20.674925 7 C s 97 -17.811464 4 C s
155 -16.390258 6 C s 126 13.977686 5 C s
275 6.943236 10 N s 100 -4.559915 4 C pz
215 -4.538843 8 C py 43 4.439379 2 N s
Vector 214 Occ=0.000000D+00 E= 1.687152D+00
MO Center= -1.3D-01, 3.7D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.057906 5 C s 155 -16.248418 6 C s
242 9.728106 9 C s 216 8.898620 8 C pz
214 8.476035 8 C px 213 -8.186699 8 C s
245 7.498825 9 C pz 243 6.982674 9 C px
99 -6.239667 4 C py 186 6.195734 7 C py
Vector 215 Occ=0.000000D+00 E= 1.723560D+00
MO Center= -7.6D-01, 3.8D-01, -8.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.724236 2 N s 271 -6.306618 10 N s
100 5.107836 4 C pz 98 5.011765 4 C px
128 4.310306 5 C py 390 -3.721420 15 H s
215 -3.376760 8 C py 132 3.154800 5 C py
42 2.786109 2 N pz 104 2.799328 4 C pz
Vector 216 Occ=0.000000D+00 E= 1.729107D+00
MO Center= 4.2D-01, -5.0D-01, 5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.207547 4 C dxy 199 -1.200561 7 C dxy
115 -1.160329 4 C dyz 202 1.121768 7 C dyz
232 0.981493 8 C dzz 227 -0.965120 8 C dxx
144 -0.958043 5 C dyz 141 0.876346 5 C dxy
170 -0.875700 6 C dxy 174 -0.841151 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.755603D+00
MO Center= 3.6D-03, 5.1D-01, -4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.297508 7 C s 215 -6.862930 8 C py
159 5.769928 6 C s 128 5.330879 5 C py
99 5.045912 4 C py 133 -5.045716 5 C pz
186 -4.787925 7 C py 130 -4.666051 5 C s
131 -4.673381 5 C px 188 4.536125 7 C s
Vector 218 Occ=0.000000D+00 E= 1.769224D+00
MO Center= -1.1D-01, 4.4D-01, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.552291 8 C s 242 -4.706760 9 C s
159 4.496324 6 C s 130 -4.278979 5 C s
39 -3.868967 2 N s 184 -3.748916 7 C s
188 3.736907 7 C s 216 -3.336664 8 C pz
214 -3.001954 8 C px 101 -2.861118 4 C s
Vector 219 Occ=0.000000D+00 E= 1.770252D+00
MO Center= 5.4D-01, -4.9D-01, 6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.182865 9 C s 271 7.500576 10 N s
339 -5.490875 13 O s 215 4.822904 8 C py
300 3.888240 11 O s 274 -3.733464 10 N pz
272 -3.675427 10 N px 372 -2.923023 14 O s
39 2.864229 2 N s 214 2.791092 8 C px
Vector 220 Occ=0.000000D+00 E= 1.823562D+00
MO Center= -1.2D+00, 3.4D-01, -1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.157144 4 C dzz 111 1.126479 4 C dxx
257 -1.080948 9 C dxy 260 1.063011 9 C dyz
40 0.909585 2 N px 42 -0.845007 2 N pz
228 0.749595 8 C dxy 231 -0.675363 8 C dyz
141 0.631142 5 C dxy 53 0.602156 2 N dxx
Vector 221 Occ=0.000000D+00 E= 1.841513D+00
MO Center= 5.5D-01, -3.9D-01, 6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.325672 8 C dyz 228 -1.311927 8 C dxy
199 -1.264878 7 C dxy 112 1.215912 4 C dxy
202 1.218522 7 C dyz 115 -1.194203 4 C dyz
257 0.822146 9 C dxy 144 -0.804577 5 C dyz
141 0.753907 5 C dxy 261 0.751519 9 C dzz
Vector 222 Occ=0.000000D+00 E= 1.865307D+00
MO Center= -1.9D-01, 4.7D-01, -2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.098636 4 C s 271 -5.013326 10 N s
213 4.668093 8 C s 39 -4.521092 2 N s
389 3.786905 15 H s 186 3.666294 7 C py
273 -3.648070 10 N py 42 -3.627479 2 N pz
40 -3.278266 2 N px 99 -3.009786 4 C py
Vector 223 Occ=0.000000D+00 E= 1.895190D+00
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.577112 7 C s 130 5.162740 5 C s
215 -5.108396 8 C py 159 -4.590521 6 C s
242 4.142611 9 C s 271 -4.072804 10 N s
273 -4.025311 10 N py 101 3.954056 4 C s
188 -3.901540 7 C s 131 3.068159 5 C px
Vector 224 Occ=0.000000D+00 E= 1.916435D+00
MO Center= -3.8D-01, 1.5D-01, -4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.249036 2 N s 100 6.377760 4 C pz
216 6.024104 8 C pz 98 5.691404 4 C px
273 -5.684564 10 N py 271 -5.616035 10 N s
126 -5.262261 5 C s 214 5.210688 8 C px
186 5.139755 7 C py 215 -5.041101 8 C py
Vector 225 Occ=0.000000D+00 E= 1.973907D+00
MO Center= 2.4D-01, 1.1D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.158911 8 C py 186 8.708953 7 C py
99 -6.287828 4 C py 214 4.865754 8 C px
97 -4.472785 4 C s 128 -4.483772 5 C py
130 4.439570 5 C s 216 4.294682 8 C pz
158 -4.132677 6 C pz 274 -4.006098 10 N pz
Vector 226 Occ=0.000000D+00 E= 1.994415D+00
MO Center= -1.1D+00, 1.0D-01, -1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.421121 10 N s 99 6.803299 4 C py
41 -5.863244 2 N py 126 -5.142416 5 C s
39 4.358850 2 N s 68 -4.340994 3 O s
213 -3.761862 8 C s 186 -3.628218 7 C py
273 3.530753 10 N py 216 -3.502206 8 C pz
Vector 227 Occ=0.000000D+00 E= 2.020181D+00
MO Center= -1.1D+00, -8.5D-02, -1.1D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.491295 2 N s 242 -10.627426 9 C s
271 6.510433 10 N s 43 -4.936206 2 N s
216 -4.790481 8 C pz 214 -4.693803 8 C px
155 4.219401 6 C s 41 4.162914 2 N py
99 -3.960625 4 C py 186 -3.961715 7 C py
Vector 228 Occ=0.000000D+00 E= 2.037637D+00
MO Center= 5.0D-01, -1.5D-01, 5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.855760 9 C s 99 8.612651 4 C py
97 -6.059299 4 C s 213 -6.021999 8 C s
216 6.040597 8 C pz 214 5.476889 8 C px
244 5.310491 9 C py 273 -4.643700 10 N py
41 -4.545064 2 N py 322 -3.677855 12 H s
Vector 229 Occ=0.000000D+00 E= 2.053711D+00
MO Center= -2.0D-01, -3.6D-01, -1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.678028 10 N s 39 -12.293205 2 N s
242 10.740523 9 C s 213 -7.673237 8 C s
215 6.198905 8 C py 100 -5.930536 4 C pz
98 -5.584496 4 C px 245 4.713860 9 C pz
243 4.506468 9 C px 275 -3.770274 10 N s
Vector 230 Occ=0.000000D+00 E= 2.058837D+00
MO Center= 1.6D+00, -6.0D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.225094 14 O dxy 386 -1.200987 14 O dyz
199 -0.919761 7 C dxy 202 0.850177 7 C dyz
369 -0.645296 14 O px 371 0.641395 14 O pz
271 -0.608718 10 N s 272 0.589189 10 N px
327 0.582773 12 H px 357 0.562025 13 O dyz
Vector 231 Occ=0.000000D+00 E= 2.073924D+00
MO Center= -3.9D-02, -4.0D-01, -4.8D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.314299 9 C s 271 -11.856319 10 N s
39 11.659483 2 N s 97 -8.141672 4 C s
99 6.267853 4 C py 244 5.845869 9 C py
216 5.558029 8 C pz 215 -4.876987 8 C py
214 4.779006 8 C px 159 4.051350 6 C s
Vector 232 Occ=0.000000D+00 E= 2.085036D+00
MO Center= 1.6D+00, -4.7D-03, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.948435 7 C dxx 203 -0.923492 7 C dzz
387 -0.867953 14 O dzz 382 0.824977 14 O dxx
276 -0.708708 10 N px 218 0.669531 8 C px
228 0.641282 8 C dxy 278 0.635366 10 N pz
231 -0.631749 8 C dyz 220 -0.604095 8 C pz
Vector 233 Occ=0.000000D+00 E= 2.121774D+00
MO Center= -6.1D-01, 2.7D-01, -6.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.889457 10 N s 215 6.538142 8 C py
213 4.557156 8 C s 242 -4.329856 9 C s
184 -4.245667 7 C s 99 -3.411295 4 C py
273 2.777323 10 N py 126 2.702506 5 C s
187 2.707344 7 C pz 185 2.629458 7 C px
Vector 234 Occ=0.000000D+00 E= 2.163913D+00
MO Center= 1.9D-01, 6.4D-02, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.115021 10 N s 184 -4.348579 7 C s
209 -4.335300 8 C s 201 4.278112 7 C dyy
238 4.093628 9 C s 114 -3.931285 4 C dyy
130 3.748851 5 C s 144 3.367941 5 C dyz
141 3.179321 5 C dxy 258 2.987436 9 C dxz
Vector 235 Occ=0.000000D+00 E= 2.186877D+00
MO Center= -2.6D-01, 6.6D-01, -3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.152473 9 C s 39 -4.972891 2 N s
99 4.270877 4 C py 271 3.557841 10 N s
130 -3.401035 5 C s 155 -3.403650 6 C s
201 2.834521 7 C dyy 129 2.728923 5 C pz
159 2.736990 6 C s 100 -2.640801 4 C pz
Vector 236 Occ=0.000000D+00 E= 2.210664D+00
MO Center= -1.7D+00, 4.2D-01, -1.9D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.046698 1 O dxy 83 -1.043209 3 O dxy
86 0.994168 3 O dyz 28 -0.968535 1 O dyz
58 0.920085 2 N dzz 53 -0.915432 2 N dxx
102 0.677179 4 C px 44 -0.648087 2 N px
40 0.630309 2 N px 104 -0.632520 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.236622D+00
MO Center= 8.8D-01, -1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.209343 8 C dxy 286 1.215343 10 N dxy
231 -1.068840 8 C dyz 289 -1.071094 10 N dyz
198 0.883623 7 C dxx 203 -0.816578 7 C dzz
314 -0.627031 11 O dxx 290 0.598521 10 N dzz
260 0.561730 9 C dyz 257 -0.557837 9 C dxy
Vector 238 Occ=0.000000D+00 E= 2.245983D+00
MO Center= 1.2D+00, -5.3D-01, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.774374 10 N s 215 4.972942 8 C py
372 -4.385166 14 O s 213 -3.083614 8 C s
322 2.974705 12 H s 321 -2.873208 12 H s
185 2.345592 7 C px 187 2.349234 7 C pz
242 2.324408 9 C s 245 2.242919 9 C pz
Vector 239 Occ=0.000000D+00 E= 2.295923D+00
MO Center= -3.1D-01, 3.6D-01, -3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.778791 16 H s 113 7.103613 4 C dxz
259 -6.732465 9 C dyy 257 -5.807276 9 C dxy
43 5.405702 2 N s 260 -5.056560 9 C dyz
184 -4.936562 7 C s 116 4.869648 4 C dzz
242 4.543654 9 C s 97 -4.405497 4 C s
Vector 240 Occ=0.000000D+00 E= 2.351290D+00
MO Center= -2.9D-01, -8.4D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.237748 2 N dxy 57 -1.177103 2 N dyz
354 0.861292 13 O dxy 357 -0.850561 13 O dyz
285 0.832512 10 N dxx 289 -0.809462 10 N dyz
290 -0.772840 10 N dzz 286 0.705168 10 N dxy
86 -0.641636 3 O dyz 83 0.612786 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.372743D+00
MO Center= 2.5D-02, 3.2D-01, -4.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.269143 2 N s 271 -5.289572 10 N s
231 -3.811808 8 C dyz 399 3.242141 16 H s
200 -3.136212 7 C dxz 228 -3.148448 8 C dxy
230 2.935319 8 C dyy 273 -2.799866 10 N py
126 -2.599314 5 C s 257 -2.514274 9 C dxy
Vector 242 Occ=0.000000D+00 E= 2.396815D+00
MO Center= -5.6D-01, -3.0D-01, -5.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.474771 2 N dxy 57 -1.380627 2 N dyz
112 -1.040564 4 C dxy 115 0.982352 4 C dyz
199 0.809086 7 C dxy 202 -0.796228 7 C dyz
285 -0.794542 10 N dxx 290 0.760826 10 N dzz
25 0.719888 1 O dxy 354 -0.702706 13 O dxy
Vector 243 Occ=0.000000D+00 E= 2.440270D+00
MO Center= 1.2D+00, -7.0D-01, 1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.792112 10 N s 368 -4.892172 14 O s
184 4.415716 7 C s 39 4.098790 2 N s
275 3.742970 10 N s 288 -3.567864 10 N dyy
242 -3.495559 9 C s 304 -3.497614 11 O s
155 3.418380 6 C s 230 3.414054 8 C dyy
Vector 244 Occ=0.000000D+00 E= 2.482134D+00
MO Center= -2.9D-02, 2.5D-01, -5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.297243 14 O s 39 -5.323384 2 N s
43 -3.480660 2 N s 122 3.202631 5 C s
186 3.098054 7 C py 114 -2.994497 4 C dyy
200 -2.965548 7 C dxz 230 2.936568 8 C dyy
216 2.889041 8 C pz 214 2.792916 8 C px
Vector 245 Occ=0.000000D+00 E= 2.552102D+00
MO Center= 1.2D+00, -8.5D-02, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.914429 11 O s 213 3.357110 8 C s
231 3.246330 8 C dyz 372 -3.165896 14 O s
228 3.071731 8 C dxy 39 2.929376 2 N s
321 -2.689057 12 H s 130 -2.665817 5 C s
260 2.594235 9 C dyz 215 2.531488 8 C py
Vector 246 Occ=0.000000D+00 E= 2.606443D+00
MO Center= 9.2D-01, -2.8D-01, 1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 9.832873 14 O s 271 4.462100 10 N s
39 4.111841 2 N s 321 -4.014323 12 H s
97 3.546224 4 C s 244 -3.398981 9 C py
300 -3.128737 11 O s 201 -3.099304 7 C dyy
180 -2.881795 7 C s 187 -2.388117 7 C pz
Vector 247 Occ=0.000000D+00 E= 2.618559D+00
MO Center= 3.4D-01, -3.3D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.753622 14 O s 300 5.190788 11 O s
275 4.779882 10 N s 10 4.352204 1 O s
39 -3.445089 2 N s 155 -3.133096 6 C s
201 -2.958492 7 C dyy 271 -2.894325 10 N s
180 -2.736598 7 C s 339 2.741068 13 O s
Vector 248 Occ=0.000000D+00 E= 2.641243D+00
MO Center= -1.0D+00, 6.1D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.996229 2 N s 68 -6.111418 3 O s
10 -5.686500 1 O s 43 -5.280656 2 N s
300 4.551157 11 O s 271 -3.528692 10 N s
70 -3.039058 3 O py 275 2.950130 10 N s
12 2.869980 1 O py 242 2.466753 9 C s
Vector 249 Occ=0.000000D+00 E= 2.664109D+00
MO Center= 3.2D-01, -1.6D+00, 5.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.205484 13 O s 273 4.691287 10 N py
242 -4.622557 9 C s 216 -4.383275 8 C pz
214 -4.151543 8 C px 341 3.662635 13 O py
272 3.347176 10 N px 300 -3.132726 11 O s
322 3.140985 12 H s 274 3.116313 10 N pz
Vector 250 Occ=0.000000D+00 E= 2.669963D+00
MO Center= -9.4D-01, 8.6D-02, -1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.621697 2 N py 68 7.420058 3 O s
10 -6.558038 1 O s 99 -6.569909 4 C py
242 -4.343616 9 C s 215 3.973848 8 C py
275 3.449093 10 N s 130 -3.370248 5 C s
300 3.296539 11 O s 372 -2.972288 14 O s
Vector 251 Occ=0.000000D+00 E= 2.724805D+00
MO Center= -4.9D-02, -6.4D-01, 9.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.463447 9 C s 339 -7.084605 13 O s
300 6.478503 11 O s 184 -5.905271 7 C s
214 5.642028 8 C px 216 5.554103 8 C pz
272 -5.318860 10 N px 274 -5.309205 10 N pz
215 4.687542 8 C py 41 -4.238027 2 N py
Vector 252 Occ=0.000000D+00 E= 2.740906D+00
MO Center= 1.4D-01, 5.9D-01, 9.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.483769 9 C px 210 0.476759 8 C px
181 0.453645 7 C px 94 0.440007 4 C px
183 -0.428953 7 C pz 212 -0.419590 8 C pz
235 -0.407898 9 C px 96 -0.402188 4 C pz
206 -0.402024 8 C px 241 -0.403405 9 C pz
Vector 253 Occ=0.000000D+00 E= 2.760016D+00
MO Center= -1.9D-01, 4.6D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.407587 10 N s 41 -4.044801 2 N py
115 -3.973209 4 C dyz 112 -3.788676 4 C dxy
68 -3.637168 3 O s 399 3.495289 16 H s
10 2.910577 1 O s 130 -2.780358 5 C s
343 -2.677465 13 O s 188 2.624307 7 C s
Vector 254 Occ=0.000000D+00 E= 2.841301D+00
MO Center= -1.6D+00, 3.8D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.457682 2 N s 39 4.955601 2 N s
213 4.533406 8 C s 126 -4.077431 5 C s
114 -3.703673 4 C dyy 14 -3.560951 1 O s
72 -3.415880 3 O s 155 3.360631 6 C s
245 -3.116927 9 C pz 271 -3.050476 10 N s
Vector 255 Occ=0.000000D+00 E= 2.877101D+00
MO Center= 1.2D+00, -1.2D+00, 1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.665883 14 O s 271 -7.679802 10 N s
242 5.176391 9 C s 275 -4.957437 10 N s
155 -4.896230 6 C s 184 3.818006 7 C s
321 -3.806836 12 H s 186 3.610129 7 C py
304 3.615735 11 O s 97 -3.416162 4 C s
Vector 256 Occ=0.000000D+00 E= 2.879575D+00
MO Center= 4.1D-01, -1.9D-01, 4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.320770 9 C s 322 2.785115 12 H s
399 -2.614175 16 H s 126 -2.574454 5 C s
259 2.436200 9 C dyy 159 2.359936 6 C s
257 2.328764 9 C dxy 115 2.304244 4 C dyz
229 -2.281913 8 C dxz 228 2.211662 8 C dxy
Vector 257 Occ=0.000000D+00 E= 2.953231D+00
MO Center= -1.7D-01, 1.5D-01, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.890267 4 C px 210 -0.876043 8 C px
96 -0.838744 4 C pz 212 0.824810 8 C pz
90 -0.631183 4 C px 206 0.617589 8 C px
92 0.593986 4 C pz 208 -0.580623 8 C pz
44 0.377369 2 N px 123 0.379250 5 C px
Vector 258 Occ=0.000000D+00 E= 2.953976D+00
MO Center= -1.5D-01, 1.4D+00, -2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.982129 5 C px 125 -0.924263 5 C pz
119 -0.725053 5 C px 121 0.682455 5 C pz
112 -0.570290 4 C dxy 115 0.529775 4 C dyz
181 -0.455449 7 C px 94 -0.435962 4 C px
183 0.429589 7 C pz 96 0.409114 4 C pz
Vector 259 Occ=0.000000D+00 E= 2.982488D+00
MO Center= 5.6D-01, 3.0D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.965023 7 C px 183 -0.912174 7 C pz
239 -0.703086 9 C px 177 -0.680114 7 C px
241 0.658510 9 C pz 179 0.640784 7 C pz
235 0.492703 9 C px 237 -0.463806 9 C pz
227 -0.426149 8 C dxx 232 0.415418 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.993609D+00
MO Center= 2.3D-01, 6.7D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.806118 6 C px 154 -0.758062 6 C pz
239 0.657178 9 C px 210 -0.636613 8 C px
241 -0.618426 9 C pz 148 -0.597312 6 C px
212 0.597257 8 C pz 150 0.562233 6 C pz
94 -0.467348 4 C px 235 -0.458995 9 C px
Vector 261 Occ=0.000000D+00 E= 3.030803D+00
MO Center= 1.6D+00, -4.1D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.509651 10 N s 322 -3.347218 12 H s
184 2.893897 7 C s 300 -2.690808 11 O s
368 2.449298 14 O s 159 -2.271865 6 C s
219 2.282031 8 C py 321 2.009161 12 H s
339 1.798693 13 O s 220 -1.647502 8 C pz
Vector 262 Occ=0.000000D+00 E= 3.134134D+00
MO Center= -3.7D-01, 9.6D-01, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.445550 8 C s 126 5.341028 5 C s
389 4.942802 15 H s 215 4.309209 8 C py
242 -4.269148 9 C s 244 -4.163338 9 C py
399 -4.149653 16 H s 128 -3.941904 5 C py
343 3.760588 13 O s 14 -3.335038 1 O s
Vector 263 Occ=0.000000D+00 E= 3.166412D+00
MO Center= 2.2D-01, 6.0D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.724989 2 N py 72 3.743382 3 O s
213 2.781575 8 C s 242 -2.777929 9 C s
14 -2.212632 1 O s 343 -1.981390 13 O s
249 -1.943155 9 C pz 278 -1.763740 10 N pz
276 -1.747674 10 N px 43 -1.726380 2 N s
Vector 264 Occ=0.000000D+00 E= 3.200611D+00
MO Center= 8.2D-02, 6.7D-01, 2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.597583 9 C dxy 260 -0.585427 9 C dyz
181 0.553224 7 C px 152 -0.547339 6 C px
218 -0.533682 8 C px 102 -0.522794 4 C px
183 -0.522665 7 C pz 154 0.517698 6 C pz
123 0.506038 5 C px 220 0.501706 8 C pz
Vector 265 Occ=0.000000D+00 E= 3.216663D+00
MO Center= 1.1D-01, 6.1D-01, 6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.550076 4 C dxy 109 -0.519589 4 C dyz
193 0.506267 7 C dxy 196 -0.470379 7 C dyz
112 -0.464536 4 C dxy 115 0.428067 4 C dyz
255 -0.409157 9 C dzz 250 0.383745 9 C dxx
221 -0.374427 8 C dxx 226 0.362918 8 C dzz
Vector 266 Occ=0.000000D+00 E= 3.264225D+00
MO Center= 2.6D-01, 8.9D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.550999 6 C px 154 -0.511223 6 C pz
98 -0.403065 4 C px 164 0.397972 6 C dxy
167 -0.392990 6 C dyz 254 0.394751 9 C dyz
148 -0.387480 6 C px 135 0.380805 5 C dxy
170 -0.361034 6 C dxy 150 0.359020 6 C pz
Vector 267 Occ=0.000000D+00 E= 3.266561D+00
MO Center= -3.7D-01, 3.1D-01, -4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.473973 9 C s 213 -6.592605 8 C s
126 6.233057 5 C s 97 -5.858489 4 C s
43 5.402013 2 N s 184 5.300223 7 C s
72 -3.752172 3 O s 343 -3.454364 13 O s
244 3.404092 9 C py 215 -3.082048 8 C py
Vector 268 Occ=0.000000D+00 E= 3.317939D+00
MO Center= 6.8D-01, -1.2D+00, 8.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.919848 10 N s 304 -8.077570 11 O s
300 7.065775 11 O s 213 5.603913 8 C s
72 4.776784 3 O s 159 -4.664603 6 C s
339 4.458300 13 O s 368 -3.833452 14 O s
68 -3.807258 3 O s 242 -3.486426 9 C s
Vector 269 Occ=0.000000D+00 E= 3.360607D+00
MO Center= -1.8D-01, -3.1D-02, -1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.506558 2 N s 242 -9.996996 9 C s
14 -7.066894 1 O s 343 6.543736 13 O s
213 6.151793 8 C s 368 -5.755487 14 O s
97 5.491045 4 C s 10 4.683401 1 O s
68 4.660167 3 O s 339 -4.663110 13 O s
Vector 270 Occ=0.000000D+00 E= 3.383232D+00
MO Center= -1.4D+00, 7.8D-01, -1.6D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.512890 1 O s 72 -10.117134 3 O s
10 -10.008102 1 O s 45 -8.796318 2 N py
68 8.038890 3 O s 242 -4.036262 9 C s
213 3.988662 8 C s 368 -3.794349 14 O s
99 -2.897434 4 C py 126 2.811060 5 C s
Vector 271 Occ=0.000000D+00 E= 3.394197D+00
MO Center= 1.1D+00, -1.1D+00, 1.3D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.220440 11 O s 300 -12.101789 11 O s
343 -9.922158 13 O s 339 7.153356 13 O s
278 -7.053693 10 N pz 276 -6.973825 10 N px
14 -5.576189 1 O s 72 5.357848 3 O s
368 -5.318657 14 O s 45 5.153258 2 N py
Vector 272 Occ=0.000000D+00 E= 3.412296D+00
MO Center= -5.4D-01, -3.3D-01, -5.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.882461 3 O s 43 7.732030 2 N s
343 -7.272733 13 O s 68 6.258443 3 O s
339 5.557779 13 O s 275 4.715851 10 N s
97 4.432643 4 C s 368 4.086074 14 O s
188 3.466927 7 C s 45 -2.871791 2 N py
Vector 273 Occ=0.000000D+00 E= 3.422970D+00
MO Center= -2.1D-01, 1.8D-01, -2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.358528 9 C s 343 7.154789 13 O s
159 6.629608 6 C s 339 -6.336579 13 O s
130 -6.127996 5 C s 275 -5.757260 10 N s
101 -4.349492 4 C s 190 3.536453 7 C py
131 -3.480442 5 C px 133 -3.497644 5 C pz
Vector 274 Occ=0.000000D+00 E= 3.437836D+00
MO Center= -5.0D-02, 5.6D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.608170 9 C s 130 3.827926 5 C s
39 -3.607432 2 N s 159 -3.526154 6 C s
133 3.428544 5 C pz 131 3.280842 5 C px
188 -3.229526 7 C s 97 -3.111588 4 C s
101 2.841795 4 C s 343 2.759840 13 O s
Vector 275 Occ=0.000000D+00 E= 3.441556D+00
MO Center= -1.6D-01, 6.8D-01, -2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.734937 4 C dxy 251 0.738345 9 C dxy
254 -0.732795 9 C dyz 135 0.603835 5 C dxy
115 -0.599994 4 C dyz 260 0.539305 9 C dyz
257 -0.532038 9 C dxy 138 -0.510043 5 C dyz
106 -0.496295 4 C dxy 140 0.458394 5 C dxx
Vector 276 Occ=0.000000D+00 E= 3.461430D+00
MO Center= -1.0D-01, 7.0D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.318314 4 C s 43 -4.531929 2 N s
126 -4.335298 5 C s 242 -3.945312 9 C s
159 -3.829765 6 C s 130 3.603489 5 C s
72 3.260292 3 O s 93 -3.215876 4 C s
389 -3.078802 15 H s 101 2.992855 4 C s
Vector 277 Occ=0.000000D+00 E= 3.475301D+00
MO Center= 3.1D-01, 8.7D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.781526 7 C dxy 196 -0.734338 7 C dyz
199 -0.661031 7 C dxy 202 0.612997 7 C dyz
167 0.523627 6 C dyz 164 -0.516688 6 C dxy
214 -0.479579 8 C px 243 0.479528 9 C px
216 0.451960 8 C pz 245 -0.441754 9 C pz
Vector 278 Occ=0.000000D+00 E= 3.498179D+00
MO Center= 3.8D-01, 6.0D-01, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.945349 2 N s 97 -0.743739 4 C s
187 -0.596132 7 C pz 133 -0.569899 5 C pz
104 0.551837 4 C pz 197 0.543928 7 C dzz
368 0.540891 14 O s 130 -0.526668 5 C s
159 0.521321 6 C s 203 -0.520177 7 C dzz
Vector 279 Occ=0.000000D+00 E= 3.500155D+00
MO Center= 1.1D-02, 9.1D-01, -7.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.774005 2 N s 97 -5.968260 4 C s
368 4.462364 14 O s 130 -4.114819 5 C s
159 3.985614 6 C s 14 -3.878907 1 O s
10 3.635868 1 O s 242 3.522111 9 C s
133 -3.461195 5 C pz 131 -3.369732 5 C px
Vector 280 Occ=0.000000D+00 E= 3.530878D+00
MO Center= 2.9D-01, 3.0D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.078505 9 C s 155 -7.576235 6 C s
275 -5.830375 10 N s 368 4.204471 14 O s
339 -3.955632 13 O s 99 3.106456 4 C py
151 2.818289 6 C s 229 2.800786 8 C dxz
216 2.769213 8 C pz 304 2.778651 11 O s
Vector 281 Occ=0.000000D+00 E= 3.532353D+00
MO Center= 1.8D-01, 7.5D-01, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.670926 5 C dxy 138 -0.645456 5 C dyz
141 -0.487616 5 C dxy 192 -0.473845 7 C dxx
144 0.467816 5 C dyz 98 -0.449250 4 C px
222 0.448125 8 C dxy 197 0.441630 7 C dzz
199 0.422175 7 C dxy 228 -0.423791 8 C dxy
Vector 282 Occ=0.000000D+00 E= 3.594621D+00
MO Center= -9.6D-02, 1.9D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.248834 9 C s 97 -7.863210 4 C s
213 -4.998922 8 C s 244 4.183434 9 C py
100 -3.418720 4 C pz 238 -3.431983 9 C s
155 -3.412605 6 C s 98 -3.046002 4 C px
126 2.876367 5 C s 72 2.420331 3 O s
Vector 283 Occ=0.000000D+00 E= 3.618061D+00
MO Center= 1.7D-01, 9.1D-01, 9.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.920450 5 C s 213 -4.869242 8 C s
275 4.112415 10 N s 130 -3.825134 5 C s
271 3.295328 10 N s 43 -3.109393 2 N s
304 -3.065617 11 O s 188 3.023404 7 C s
372 -2.819998 14 O s 162 -2.734676 6 C pz
Vector 284 Occ=0.000000D+00 E= 3.631512D+00
MO Center= 4.8D-01, 8.3D-01, 4.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.330996 6 C s 368 4.123386 14 O s
215 -3.604958 8 C py 213 -3.530485 8 C s
186 -3.319291 7 C py 130 -2.853903 5 C s
129 -2.693355 5 C pz 126 -2.612706 5 C s
14 -2.509291 1 O s 127 -2.413153 5 C px
Vector 285 Occ=0.000000D+00 E= 3.659989D+00
MO Center= 5.7D-02, 3.0D-01, 3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.745332 4 C dxy 112 -0.745552 4 C dxy
115 0.716153 4 C dyz 109 -0.701541 4 C dyz
227 -0.656139 8 C dxx 232 0.632806 8 C dzz
221 0.593878 8 C dxx 226 -0.567651 8 C dzz
245 0.511998 9 C pz 199 -0.498605 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.667905D+00
MO Center= -2.6D-01, 6.4D-01, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.599114 5 C s 99 -7.047763 4 C py
213 -5.776375 8 C s 245 4.608120 9 C pz
243 4.396834 9 C px 41 3.773677 2 N py
39 -3.739162 2 N s 216 3.153867 8 C pz
98 -2.991200 4 C px 214 2.974008 8 C px
Vector 287 Occ=0.000000D+00 E= 3.683691D+00
MO Center= 1.2D-01, 4.9D-01, 8.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.152384 4 C py 126 -4.959289 5 C s
184 4.717662 7 C s 186 -4.122533 7 C py
215 -3.781672 8 C py 214 -3.284250 8 C px
216 -3.131746 8 C pz 128 2.731779 5 C py
155 2.701283 6 C s 245 -2.424325 9 C pz
Vector 288 Occ=0.000000D+00 E= 3.705841D+00
MO Center= 3.4D-01, 8.4D-01, 2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.353427 7 C s 275 -2.292803 10 N s
213 1.715195 8 C s 214 -1.682914 8 C px
159 1.471879 6 C s 97 -1.445327 4 C s
304 1.325478 11 O s 300 -1.306538 11 O s
43 1.258223 2 N s 242 -1.262856 9 C s
Vector 289 Occ=0.000000D+00 E= 3.705896D+00
MO Center= 6.8D-01, 4.8D-01, 6.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.982914 7 C s 275 -5.866099 10 N s
213 4.395806 8 C s 97 -3.755659 4 C s
159 3.747466 6 C s 216 -3.633875 8 C pz
214 -3.516871 8 C px 304 3.381609 11 O s
300 -3.344090 11 O s 242 -3.236751 9 C s
Vector 290 Occ=0.000000D+00 E= 3.717675D+00
MO Center= 3.7D-01, 3.0D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.408731 8 C dxy 231 -1.222573 8 C dyz
222 -1.029641 8 C dxy 225 0.921227 8 C dyz
198 0.677019 7 C dxx 203 -0.634126 7 C dzz
141 -0.456883 5 C dxy 192 -0.450764 7 C dxx
276 -0.445989 10 N px 278 0.438310 10 N pz
Vector 291 Occ=0.000000D+00 E= 3.731150D+00
MO Center= -5.9D-02, 8.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.833367 9 C dxy 260 -0.717147 9 C dyz
251 -0.603451 9 C dxy 116 0.593650 4 C dzz
111 -0.567221 4 C dxx 254 0.528211 9 C dyz
163 0.495222 6 C dxx 110 -0.489874 4 C dzz
168 -0.470131 6 C dzz 98 -0.464523 4 C px
Vector 292 Occ=0.000000D+00 E= 3.758894D+00
MO Center= 5.1D-01, 6.6D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.968023 4 C s 155 13.374221 6 C s
242 -12.736003 9 C s 126 -12.637525 5 C s
184 -12.395177 7 C s 213 11.521749 8 C s
244 -8.233387 9 C py 215 7.417062 8 C py
100 5.043091 4 C pz 98 4.583866 4 C px
Vector 293 Occ=0.000000D+00 E= 3.760959D+00
MO Center= -5.7D-02, 6.3D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.782381 6 C dyz 116 -0.750435 4 C dzz
170 -0.736613 6 C dxy 111 0.723695 4 C dxx
141 0.726211 5 C dxy 257 -0.710578 9 C dxy
231 -0.653585 8 C dyz 127 -0.644560 5 C px
158 -0.623414 6 C pz 144 -0.605310 5 C dyz
Vector 294 Occ=0.000000D+00 E= 3.811647D+00
MO Center= 5.4D-02, 6.2D-01, -1.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.463414 4 C s 126 -7.510312 5 C s
155 5.385496 6 C s 128 4.416676 5 C py
242 -3.163796 9 C s 98 2.936083 4 C px
100 2.922735 4 C pz 186 -2.815668 7 C py
157 -2.570677 6 C py 244 -2.269019 9 C py
Vector 295 Occ=0.000000D+00 E= 3.860919D+00
MO Center= 6.4D-01, 1.3D+00, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.598528 6 C s 184 -14.890998 7 C s
213 10.703430 8 C s 126 -9.093315 5 C s
215 6.797668 8 C py 97 5.789732 4 C s
242 -5.729629 9 C s 187 5.353940 7 C pz
185 5.163479 7 C px 157 -4.462290 6 C py
Vector 296 Occ=0.000000D+00 E= 3.868315D+00
MO Center= 8.8D-02, 4.9D-01, 4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.662540 9 C s 184 -3.484824 7 C s
126 -3.424745 5 C s 399 -3.376943 16 H s
112 -2.682496 4 C dxy 115 -2.637300 4 C dyz
258 2.641244 9 C dxz 99 2.366919 4 C py
41 -2.325906 2 N py 10 2.312299 1 O s
Vector 297 Occ=0.000000D+00 E= 3.872297D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.157050 4 C dxy 115 -0.854958 4 C dyz
199 -0.827633 7 C dxy 202 0.733043 7 C dyz
174 -0.715959 6 C dzz 140 0.691517 5 C dxx
256 -0.617909 9 C dxx 106 -0.600618 4 C dxy
145 -0.590364 5 C dzz 227 -0.585046 8 C dxx
Vector 298 Occ=0.000000D+00 E= 3.902969D+00
MO Center= 1.9D-01, -8.9D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.957076 10 N px 270 -0.899238 10 N pz
264 -0.717403 10 N px 218 -0.689104 8 C px
266 0.674127 10 N pz 220 0.646140 8 C pz
276 0.622841 10 N px 36 -0.618431 2 N px
38 0.579915 2 N pz 278 -0.579814 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.913686D+00
MO Center= 7.7D-02, 6.6D-01, 1.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.312836 9 C s 213 -5.402619 8 C s
155 -4.957814 6 C s 97 -4.313486 4 C s
184 3.541045 7 C s 99 3.194710 4 C py
144 -2.582172 5 C dyz 141 -2.400115 5 C dxy
186 2.353532 7 C py 202 -2.311027 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.928653D+00
MO Center= -8.7D-01, 2.7D-01, -9.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.987774 2 N px 38 -0.926819 2 N pz
32 -0.727088 2 N px 260 0.707705 9 C dyz
257 -0.687320 9 C dxy 34 0.682864 2 N pz
102 -0.658352 4 C px 104 0.621829 4 C pz
98 0.597720 4 C px 100 -0.598825 4 C pz
Vector 301 Occ=0.000000D+00 E= 3.964776D+00
MO Center= 4.0D-01, 5.2D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.074854 8 C s 97 -2.471234 4 C s
201 -2.320116 7 C dyy 184 -2.199888 7 C s
43 1.983337 2 N s 122 1.948462 5 C s
142 1.855920 5 C dxz 180 -1.754930 7 C s
258 1.698535 9 C dxz 215 1.634839 8 C py
Vector 302 Occ=0.000000D+00 E= 3.978142D+00
MO Center= 1.8D+00, -1.9D-02, 1.9D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.960221 7 C dxy 202 -0.926507 7 C dyz
324 -0.814164 12 H px 218 -0.790399 8 C px
326 0.767675 12 H pz 220 0.747242 8 C pz
189 0.598494 7 C px 191 -0.568977 7 C pz
327 0.534170 12 H px 231 -0.523908 8 C dyz
Vector 303 Occ=0.000000D+00 E= 4.058448D+00
MO Center= 7.3D-02, 8.2D-01, -1.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.530314 7 C s 213 -3.642524 8 C s
115 -3.221438 4 C dyz 242 2.962962 9 C s
155 -2.896395 6 C s 142 -2.781683 5 C dxz
112 -2.723771 4 C dxy 202 -2.484031 7 C dyz
97 -2.326064 4 C s 114 2.239829 4 C dyy
Vector 304 Occ=0.000000D+00 E= 4.110308D+00
MO Center= -7.1D-01, -1.3D+00, -6.4D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.838005 16 H px 404 -0.786701 16 H pz
405 -0.764274 16 H px 407 0.718257 16 H pz
257 -0.674413 9 C dxy 260 0.668804 9 C dyz
254 -0.587771 9 C dyz 251 0.583351 9 C dxy
218 -0.354967 8 C px 220 0.326497 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.127094D+00
MO Center= -5.5D-01, 2.6D+00, -8.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.858033 15 H px 394 -0.781807 15 H pz
395 -0.742392 15 H px 397 0.677326 15 H pz
135 -0.542560 5 C dxy 144 -0.544936 5 C dyz
213 -0.530134 8 C s 127 0.507497 5 C px
126 0.503654 5 C s 97 -0.497067 4 C s
Vector 306 Occ=0.000000D+00 E= 4.129062D+00
MO Center= -9.0D-02, 4.4D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.422988 8 C s 97 8.333236 4 C s
126 -7.973843 5 C s 155 6.989969 6 C s
184 -6.447533 7 C s 242 -6.236291 9 C s
257 -4.015928 9 C dxy 201 3.908203 7 C dyy
209 -3.766671 8 C s 114 -3.718776 4 C dyy
Vector 307 Occ=0.000000D+00 E= 4.200448D+00
MO Center= 3.6D-01, 4.2D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.044471 9 C s 213 -5.856321 8 C s
216 3.401856 8 C pz 260 -3.286502 9 C dyz
257 -3.221235 9 C dxy 214 3.204046 8 C px
126 -3.092186 5 C s 399 3.106414 16 H s
339 -2.841578 13 O s 122 2.464140 5 C s
Vector 308 Occ=0.000000D+00 E= 4.216978D+00
MO Center= 1.4D-02, 7.6D-02, 8.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.753341 8 C s 184 5.597390 7 C s
231 3.020535 8 C dyz 126 -2.787013 5 C s
186 -2.521020 7 C py 228 2.517955 8 C dxy
113 2.356061 4 C dxz 214 -2.238113 8 C px
216 -2.191516 8 C pz 273 2.084182 10 N py
Vector 309 Occ=0.000000D+00 E= 4.227207D+00
MO Center= 8.3D-02, 1.1D+00, -1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.968159 9 C s 389 -5.144489 15 H s
97 -4.537026 4 C s 99 3.997452 4 C py
144 -3.972745 5 C dyz 143 3.598346 5 C dyy
141 -3.207481 5 C dxy 122 2.854122 5 C s
126 -2.726606 5 C s 113 -2.503696 4 C dxz
Vector 310 Occ=0.000000D+00 E= 4.302274D+00
MO Center= 4.8D-01, 4.4D-01, 4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.103308 9 C s 399 5.236620 16 H s
238 -5.011696 9 C s 155 -4.771411 6 C s
259 -4.648223 9 C dyy 151 3.329851 6 C s
122 -3.310550 5 C s 97 -2.955053 4 C s
201 -2.854969 7 C dyy 113 2.810921 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.340481D+00
MO Center= 8.9D-02, 9.2D-02, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.627056 8 C s 155 -4.782857 6 C s
271 -2.693838 10 N s 99 2.647588 4 C py
245 -2.235313 9 C pz 126 2.064434 5 C s
243 -1.942440 9 C px 244 1.744875 9 C py
275 -1.750924 10 N s 127 1.654650 5 C px
Vector 312 Occ=0.000000D+00 E= 4.357828D+00
MO Center= -4.5D-01, 1.0D+00, -5.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.889118 4 C s 242 -5.481975 9 C s
184 3.641785 7 C s 155 -3.159106 6 C s
126 -2.761114 5 C s 201 -2.129224 7 C dyy
151 1.696912 6 C s 93 -1.672685 4 C s
128 1.652626 5 C py 127 1.631873 5 C px
Vector 313 Occ=0.000000D+00 E= 4.384194D+00
MO Center= 1.0D+00, -4.8D-02, 1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.775894 16 H s 238 3.575855 9 C s
259 3.462672 9 C dyy 322 3.150578 12 H s
275 2.886468 10 N s 180 2.862506 7 C s
372 -2.508026 14 O s 304 -2.445491 11 O s
184 -2.270181 7 C s 201 2.189335 7 C dyy
Vector 314 Occ=0.000000D+00 E= 4.403908D+00
MO Center= 3.8D-01, 3.5D-02, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.577250 9 C s 97 -3.117365 4 C s
155 3.131215 6 C s 213 -3.108987 8 C s
99 2.985409 4 C py 186 -2.860140 7 C py
126 -2.296622 5 C s 231 -2.154576 8 C dyz
228 -1.776718 8 C dxy 244 1.754722 9 C py
Vector 315 Occ=0.000000D+00 E= 4.456854D+00
MO Center= 7.2D-01, 4.9D-01, 7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.737568 5 C s 97 4.444257 4 C s
155 3.674457 6 C s 114 -2.784417 4 C dyy
184 -2.451884 7 C s 151 -2.006743 6 C s
244 -1.838660 9 C py 113 1.766197 4 C dxz
202 -1.680472 7 C dyz 199 -1.521829 7 C dxy
Vector 316 Occ=0.000000D+00 E= 4.511872D+00
MO Center= 7.3D-01, 3.4D-01, 7.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.589516 4 C s 213 -3.196165 8 C s
368 2.829629 14 O s 114 -2.705621 4 C dyy
159 -2.562072 6 C s 130 2.447693 5 C s
187 -2.176867 7 C pz 185 -2.147976 7 C px
113 2.064243 4 C dxz 128 1.911079 5 C py
Vector 317 Occ=0.000000D+00 E= 4.551015D+00
MO Center= -3.9D-02, -3.6D-02, -3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.519105 5 C s 159 -3.345235 6 C s
155 3.033300 6 C s 101 2.498390 4 C s
133 2.403158 5 C pz 188 -2.361200 7 C s
190 -2.363139 7 C py 131 2.286697 5 C px
103 2.156206 4 C py 304 2.067988 11 O s
Vector 318 Occ=0.000000D+00 E= 4.602084D+00
MO Center= -7.4D-01, 3.8D-01, -8.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.023860 4 C py 215 -4.947635 8 C py
244 4.639301 9 C py 186 -4.360520 7 C py
242 4.238381 9 C s 97 -3.587977 4 C s
245 -3.319093 9 C pz 213 -2.907873 8 C s
243 -2.698608 9 C px 127 2.642155 5 C px
Vector 319 Occ=0.000000D+00 E= 4.633229D+00
MO Center= 2.2D-01, -2.7D-01, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.547968 8 C s 99 5.363253 4 C py
231 -5.253709 8 C dyz 260 -5.100110 9 C dyz
257 -5.033004 9 C dxy 228 -4.920634 8 C dxy
126 -4.260394 5 C s 114 -4.129748 4 C dyy
186 -4.041920 7 C py 245 -4.041948 9 C pz
Vector 320 Occ=0.000000D+00 E= 4.762899D+00
MO Center= 1.1D-01, 3.3D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.306971 7 C s 97 -3.049778 4 C s
126 -2.971529 5 C s 389 2.806959 15 H s
368 -2.527477 14 O s 200 2.357659 7 C dxz
93 2.095491 4 C s 143 -1.865343 5 C dyy
130 -1.838381 5 C s 242 -1.823789 9 C s
Vector 321 Occ=0.000000D+00 E= 4.834365D+00
MO Center= -2.6D-01, -2.3D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.745739 16 H s 259 -4.112449 9 C dyy
242 -3.108331 9 C s 230 2.908540 8 C dyy
257 -2.907747 9 C dxy 238 -2.623864 9 C s
209 2.585522 8 C s 93 2.423388 4 C s
260 -2.311218 9 C dyz 113 2.242012 4 C dxz
Vector 322 Occ=0.000000D+00 E= 4.855715D+00
MO Center= -3.1D-01, 4.1D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.025721 6 C s 242 -3.621990 9 C s
389 -3.343873 15 H s 271 3.074411 10 N s
151 -2.257232 6 C s 39 2.219759 2 N s
143 1.964508 5 C dyy 144 -1.954103 5 C dyz
184 -1.951483 7 C s 238 1.862666 9 C s
Vector 323 Occ=0.000000D+00 E= 4.935060D+00
MO Center= 4.2D-01, -1.3D+00, 5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.828596 10 N dxx 284 -0.784018 10 N dzz
285 -0.781651 10 N dxx 290 0.733115 10 N dzz
283 -0.537042 10 N dyz 289 0.533565 10 N dyz
48 0.513587 2 N dxy 54 -0.479257 2 N dxy
227 0.453808 8 C dxx 51 -0.436326 2 N dyz
Vector 324 Occ=0.000000D+00 E= 4.942489D+00
MO Center= -2.2D-01, -1.7D-01, -2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.828231 2 N s 271 -3.790461 10 N s
213 2.448331 8 C s 273 -1.972969 10 N py
126 -1.796133 5 C s 230 1.625104 8 C dyy
114 -1.361979 4 C dyy 97 -1.344647 4 C s
231 -1.349546 8 C dyz 300 1.341828 11 O s
Vector 325 Occ=0.000000D+00 E= 4.945755D+00
MO Center= -1.1D+00, 2.4D-02, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.215639 2 N dxy 54 -1.176227 2 N dxy
51 -1.118843 2 N dyz 57 1.085020 2 N dyz
112 0.789130 4 C dxy 115 -0.750996 4 C dyz
280 -0.636209 10 N dxy 283 0.638004 10 N dyz
289 -0.570599 10 N dyz 286 0.562097 10 N dxy
Vector 326 Occ=0.000000D+00 E= 4.964638D+00
MO Center= -5.1D-02, -9.0D-01, 3.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.081643 10 N dxy 283 -0.958495 10 N dyz
286 -0.961686 10 N dxy 289 0.854961 10 N dyz
51 -0.561070 2 N dyz 57 0.539736 2 N dyz
228 -0.533219 8 C dxy 48 0.506927 2 N dxy
47 0.496241 2 N dxx 54 -0.497196 2 N dxy
Vector 327 Occ=0.000000D+00 E= 4.974793D+00
MO Center= -9.6D-01, -1.1D-01, -1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.830916 2 N dxx 52 -0.827603 2 N dzz
53 -0.727346 2 N dxx 58 0.723672 2 N dzz
280 -0.571684 10 N dxy 286 0.498425 10 N dxy
283 0.463369 10 N dyz 284 -0.435083 10 N dzz
289 -0.400834 10 N dyz 290 0.396215 10 N dzz
Vector 328 Occ=0.000000D+00 E= 5.104873D+00
MO Center= 9.9D-01, -1.8D+00, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.870290 11 O px 299 -0.816936 11 O pz
293 -0.711063 11 O px 295 0.667751 11 O pz
301 -0.568226 11 O px 336 -0.556811 13 O px
303 0.533642 11 O pz 338 0.521501 13 O pz
332 0.460084 13 O px 334 -0.430806 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.126979D+00
MO Center= -7.9D-01, -4.6D-01, -7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.639847 3 O px 67 -0.600509 3 O pz
297 -0.602913 11 O px 7 -0.568776 1 O px
299 0.566291 11 O pz 9 0.533910 1 O pz
61 -0.524862 3 O px 63 0.492636 3 O pz
293 0.485622 11 O px 3 0.467488 1 O px
Vector 330 Occ=0.000000D+00 E= 5.130617D+00
MO Center= -1.4D-01, -1.5D+00, -5.6D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.874329 13 O px 338 -0.821880 13 O pz
332 -0.707478 13 O px 334 0.665176 13 O pz
340 -0.627804 13 O px 342 0.590996 13 O pz
276 -0.567869 10 N px 7 -0.528681 1 O px
278 0.528691 10 N pz 9 0.496157 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.140175D+00
MO Center= -2.0D+00, 4.6D-01, -2.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.805976 3 O px 67 -0.759266 3 O pz
7 0.743242 1 O px 44 -0.713896 2 N px
9 -0.697964 1 O pz 46 0.667732 2 N pz
61 -0.650275 3 O px 63 0.612512 3 O pz
3 -0.599052 1 O px 69 -0.596358 3 O px
Vector 332 Occ=0.000000D+00 E= 5.151496D+00
MO Center= -3.0D-01, -5.0D-01, -2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.784290 9 C s 257 2.908399 9 C dxy
231 2.809364 8 C dyz 184 2.748189 7 C s
260 2.752001 9 C dyz 228 2.619306 8 C dxy
155 -2.555407 6 C s 399 -2.380866 16 H s
130 2.332457 5 C s 213 -2.187434 8 C s
Vector 333 Occ=0.000000D+00 E= 5.160249D+00
MO Center= -8.9D-01, 1.4D+00, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.726222 5 C pz 131 2.508516 5 C px
159 -2.500369 6 C s 188 -1.990817 7 C s
101 1.818132 4 C s 72 1.584097 3 O s
130 1.533860 5 C s 99 1.498521 4 C py
14 -1.477073 1 O s 45 1.481652 2 N py
Vector 334 Occ=0.000000D+00 E= 5.177256D+00
MO Center= 1.9D+00, 6.8D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.129692 14 O px 367 -1.065844 14 O pz
189 -0.980888 7 C px 191 0.930545 7 C pz
361 -0.899203 14 O px 363 0.848859 14 O pz
369 -0.845198 14 O px 218 0.832400 8 C px
371 0.796110 14 O pz 220 -0.786888 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.227136D+00
MO Center= -2.0D-01, -1.2D+00, -9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.554383 13 O s 159 2.022979 6 C s
14 1.966308 1 O s 130 -1.906543 5 C s
184 -1.863122 7 C s 242 -1.839081 9 C s
101 -1.790113 4 C s 45 -1.744266 2 N py
249 1.683931 9 C pz 399 -1.646788 16 H s
Vector 336 Occ=0.000000D+00 E= 5.230479D+00
MO Center= -1.2D+00, 2.4D-01, -1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.505448 6 C s 130 -4.009712 5 C s
101 -3.713824 4 C s 45 -3.621762 2 N py
188 3.506580 7 C s 72 -3.255168 3 O s
131 -3.143775 5 C px 133 -3.062901 5 C pz
132 -2.960695 5 C py 14 2.935719 1 O s
Vector 337 Occ=0.000000D+00 E= 5.243533D+00
MO Center= 1.1D+00, -1.5D+00, 1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.316286 11 O s 275 -3.851063 10 N s
130 2.947224 5 C s 278 -2.749481 10 N pz
276 -2.552409 10 N px 249 -2.159123 9 C pz
188 -2.083747 7 C s 101 2.064376 4 C s
162 1.988189 6 C pz 190 -1.931444 7 C py
Vector 338 Occ=0.000000D+00 E= 5.247681D+00
MO Center= -1.3D+00, -1.6D-01, -1.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.856737 2 N s 275 -3.362032 10 N s
72 -2.306608 3 O s 343 2.244978 13 O s
14 -2.022132 1 O s 113 1.721336 4 C dxz
219 -1.603421 8 C py 277 1.336537 10 N py
104 1.257260 4 C pz 39 -1.237995 2 N s
Vector 339 Occ=0.000000D+00 E= 5.334150D+00
MO Center= 2.0D-01, 5.7D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.066425 10 N s 182 -2.303082 7 C py
95 2.007201 4 C py 186 -1.766785 7 C py
154 1.655042 6 C pz 115 1.613913 4 C dyz
39 -1.566995 2 N s 184 -1.557747 7 C s
202 1.563879 7 C dyz 125 1.530304 5 C pz
Vector 340 Occ=0.000000D+00 E= 5.375120D+00
MO Center= -6.1D-01, -9.7D-03, -6.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.376816 2 N s 242 -6.379555 9 C s
271 5.586251 10 N s 126 -5.492739 5 C s
155 4.536911 6 C s 184 -4.302039 7 C s
114 -4.021222 4 C dyy 97 3.859326 4 C s
213 3.293121 8 C s 93 -3.173934 4 C s
Vector 341 Occ=0.000000D+00 E= 5.500562D+00
MO Center= -2.3D-01, -5.1D-01, -2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.548908 10 N s 39 -7.532260 2 N s
215 4.860016 8 C py 184 -2.913930 7 C s
126 2.690009 5 C s 98 -2.628628 4 C px
100 -2.602400 4 C pz 209 -2.349967 8 C s
267 -2.298364 10 N s 93 2.138140 4 C s
Vector 342 Occ=0.000000D+00 E= 5.598910D+00
MO Center= 4.9D-01, -1.2D+00, 6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.623447 10 N dyz 215 2.450706 8 C py
286 -2.444287 10 N dxy 184 -1.931953 7 C s
273 1.794004 10 N py 230 -1.693111 8 C dyy
229 1.675635 8 C dxz 213 1.442411 8 C s
271 1.299390 10 N s 114 1.216803 4 C dyy
Vector 343 Occ=0.000000D+00 E= 5.640550D+00
MO Center= -7.6D-01, 1.2D-01, -8.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.303246 4 C dyz 126 1.997076 5 C s
112 1.875070 4 C dxy 230 -1.871933 8 C dyy
184 -1.769212 7 C s 242 1.677623 9 C s
97 -1.669215 4 C s 42 -1.637028 2 N pz
113 1.563164 4 C dxz 229 1.553586 8 C dxz
Vector 344 Occ=0.000000D+00 E= 5.678575D+00
MO Center= -5.0D-01, -7.7D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.399072 8 C py 273 1.959782 10 N py
231 1.719520 8 C dyz 57 -1.710411 2 N dyz
228 1.718401 8 C dxy 287 -1.686600 10 N dxz
112 -1.651707 4 C dxy 288 1.562233 10 N dyy
115 -1.506679 4 C dyz 100 -1.407988 4 C pz
Vector 345 Occ=0.000000D+00 E= 5.772738D+00
MO Center= -5.9D-01, -1.3D-01, -6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.985015 4 C dyz 112 3.858039 4 C dxy
242 -3.426487 9 C s 57 2.968037 2 N dyz
54 2.811267 2 N dxy 259 2.780335 9 C dyy
238 2.673352 9 C s 228 2.648368 8 C dxy
231 2.636553 8 C dyz 257 2.636680 9 C dxy
Vector 346 Occ=0.000000D+00 E= 5.946283D+00
MO Center= 1.6D+00, 2.7D-01, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.489846 6 C s 186 -2.407136 7 C py
229 2.187834 8 C dxz 130 -1.971503 5 C s
216 -1.857610 8 C pz 214 -1.798936 8 C px
228 -1.734694 8 C dxy 322 1.656287 12 H s
231 -1.639403 8 C dyz 159 1.495126 6 C s
Vector 347 Occ=0.000000D+00 E= 6.272430D+00
MO Center= 1.5D+00, -2.6D-01, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.234025 8 C s 271 1.958454 10 N s
215 1.496101 8 C py 200 -1.415800 7 C dxz
267 -1.208271 10 N s 184 -1.195286 7 C s
130 1.132720 5 C s 367 -1.038987 14 O pz
155 0.944099 6 C s 201 0.939132 7 C dyy
Vector 348 Occ=0.000000D+00 E= 6.389575D+00
MO Center= 9.8D-01, -9.4D-01, 1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -2.618910 8 C dyz 201 2.522451 7 C dyy
228 -2.438576 8 C dxy 155 2.089960 6 C s
229 -1.766810 8 C dxz 184 -1.691497 7 C s
242 -1.671613 9 C s 97 1.614674 4 C s
213 1.411506 8 C s 287 1.413555 10 N dxz
Vector 349 Occ=0.000000D+00 E= 6.408122D+00
MO Center= -1.4D+00, 5.5D-01, -1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.198284 4 C dyy 213 -2.550979 8 C s
155 -2.240599 6 C s 56 -2.160676 2 N dyy
184 2.132181 7 C s 126 2.093354 5 C s
201 -2.033598 7 C dyy 122 -1.993736 5 C s
238 -1.967105 9 C s 231 1.772525 8 C dyz
Vector 350 Occ=0.000000D+00 E= 6.502033D+00
MO Center= 2.0D-01, -1.6D+00, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.602491 7 C s 337 1.375232 13 O py
343 1.309415 13 O s 269 1.287769 10 N py
214 -1.260852 8 C px 216 -1.227868 8 C pz
268 1.192968 10 N px 215 -1.175675 8 C py
186 -1.167035 7 C py 37 -1.157184 2 N py
Vector 351 Occ=0.000000D+00 E= 6.525577D+00
MO Center= -1.4D+00, -9.6D-02, -1.5D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.189270 2 N py 99 -1.821662 4 C py
242 -1.701675 9 C s 41 1.570707 2 N py
57 -1.438895 2 N dyz 54 -1.376868 2 N dxy
14 -1.298401 1 O s 66 1.288819 3 O py
72 1.255199 3 O s 238 -1.246067 9 C s
Vector 352 Occ=0.000000D+00 E= 6.841468D+00
MO Center= 6.8D-01, -2.5D+00, 9.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.800351 13 O dzz 347 0.749713 13 O dxx
348 -0.635833 13 O dxy 312 -0.496472 11 O dyz
309 0.493241 11 O dxy 351 0.459001 13 O dyz
358 0.392295 13 O dzz 353 -0.366945 13 O dxx
354 0.318127 13 O dxy 315 -0.237255 11 O dxy
Vector 353 Occ=0.000000D+00 E= 6.847558D+00
MO Center= -2.2D+00, 7.2D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.688097 1 O dyz 77 -0.654427 3 O dxy
19 -0.624171 1 O dxy 18 -0.594751 1 O dxx
23 0.533620 1 O dzz 80 0.530284 3 O dyz
81 -0.496943 3 O dzz 76 0.441542 3 O dxx
28 -0.321100 1 O dyz 83 0.298991 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.856818D+00
MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.110846 11 O dxy 312 -1.036124 11 O dyz
315 -0.563701 11 O dxy 318 0.528937 11 O dyz
377 0.477678 14 O dxy 348 0.460731 13 O dxy
380 -0.452692 14 O dyz 351 -0.388360 13 O dyz
352 0.263804 13 O dzz 383 -0.242704 14 O dxy
Vector 355 Occ=0.000000D+00 E= 6.862625D+00
MO Center= -1.8D+00, 2.4D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.662713 3 O dzz 76 -0.631002 3 O dxx
18 -0.590032 1 O dxx 23 0.566794 1 O dzz
77 0.408373 3 O dxy 309 0.407738 11 O dxy
312 -0.380447 11 O dyz 87 -0.329161 3 O dzz
82 0.310842 3 O dxx 22 0.297105 1 O dyz
Vector 356 Occ=0.000000D+00 E= 6.949069D+00
MO Center= -1.8D+00, 5.0D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.486905 2 N s 97 -2.025413 4 C s
20 -1.327061 1 O dxz 213 -1.316506 8 C s
155 -1.247434 6 C s 242 0.872897 9 C s
275 0.865255 10 N s 78 -0.855612 3 O dxz
399 -0.798410 16 H s 126 0.768752 5 C s
Vector 357 Occ=0.000000D+00 E= 6.954118D+00
MO Center= -3.4D-01, -2.1D+00, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 -1.355598 13 O dxz 275 1.272936 10 N s
97 -1.142835 4 C s 242 1.145014 9 C s
215 0.943026 8 C py 78 0.906300 3 O dxz
100 -0.903314 4 C pz 43 -0.898233 2 N s
126 0.843308 5 C s 98 -0.800199 4 C px
Vector 358 Occ=0.000000D+00 E= 6.985782D+00
MO Center= -1.7D+00, 3.3D-02, -1.9D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.051898 9 C s 213 -3.233058 8 C s
99 2.557722 4 C py 97 -2.383762 4 C s
41 -1.940877 2 N py 244 1.731510 9 C py
216 1.637700 8 C pz 214 1.539293 8 C px
10 1.183793 1 O s 78 -1.127961 3 O dxz
Vector 359 Occ=0.000000D+00 E= 7.016907D+00
MO Center= 1.3D+00, -2.0D+00, 1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.848695 13 O dxy 351 -0.830256 13 O dyz
308 0.716839 11 O dxx 313 -0.717433 11 O dzz
354 -0.580915 13 O dxy 357 0.569197 13 O dyz
314 -0.490563 11 O dxx 319 0.492901 11 O dzz
377 -0.434837 14 O dxy 380 0.410553 14 O dyz
Vector 360 Occ=0.000000D+00 E= 7.040328D+00
MO Center= -2.2D+00, 6.6D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.837431 1 O dxy 80 -0.751399 3 O dyz
77 0.713325 3 O dxy 22 -0.702724 1 O dyz
25 -0.597834 1 O dxy 54 -0.566673 2 N dxy
86 0.537225 3 O dyz 57 0.530271 2 N dyz
83 -0.511869 3 O dxy 28 0.503307 1 O dyz
Vector 361 Occ=0.000000D+00 E= 7.057380D+00
MO Center= 1.2D+00, -1.9D+00, 1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 0.701458 13 O dyz 313 -0.663392 11 O dzz
348 -0.664810 13 O dxy 308 0.657546 11 O dxx
377 0.480967 14 O dxy 380 -0.473165 14 O dyz
347 -0.462437 13 O dxx 357 -0.463510 13 O dyz
314 -0.450439 11 O dxx 319 0.451990 11 O dzz
Vector 362 Occ=0.000000D+00 E= 7.069782D+00
MO Center= 1.9D+00, 3.9D-01, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.899317 14 O dxx 381 -0.854199 14 O dzz
382 -0.591491 14 O dxx 387 0.562483 14 O dzz
380 -0.549612 14 O dyz 377 0.413130 14 O dxy
386 0.348594 14 O dyz 203 0.345549 7 C dzz
198 -0.332067 7 C dxx 351 -0.302027 13 O dyz
Vector 363 Occ=0.000000D+00 E= 7.078251D+00
MO Center= -2.2D+00, 5.3D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.976311 3 O dxy 19 0.958785 1 O dxy
80 0.960732 3 O dyz 22 -0.861984 1 O dyz
83 0.668541 3 O dxy 86 -0.657560 3 O dyz
25 -0.654102 1 O dxy 28 0.588462 1 O dyz
40 -0.388748 2 N px 42 0.365148 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.087056D+00
MO Center= 1.8D+00, -3.0D-02, 1.9D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.083631 14 O dxy 380 -0.937081 14 O dyz
383 -0.712074 14 O dxy 386 0.614714 14 O dyz
309 -0.530561 11 O dxy 381 0.510301 14 O dzz
312 0.496028 11 O dyz 351 -0.435677 13 O dyz
348 0.432773 13 O dxy 376 -0.414146 14 O dxx
Vector 365 Occ=0.000000D+00 E= 7.154623D+00
MO Center= 1.0D+00, -1.3D+00, 1.2D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.923887 9 C s 155 -2.050437 6 C s
97 -2.008634 4 C s 126 1.384340 5 C s
186 1.270267 7 C py 216 1.125325 8 C pz
214 1.071701 8 C px 300 -1.068902 11 O s
275 -1.060416 10 N s 231 0.935661 8 C dyz
Vector 366 Occ=0.000000D+00 E= 7.179401D+00
MO Center= -1.6D+00, 3.8D-01, -1.8D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.008686 9 C s 126 1.487167 5 C s
97 -1.375194 4 C s 213 -1.238382 8 C s
41 1.105998 2 N py 216 1.073727 8 C pz
155 -1.059555 6 C s 214 0.991685 8 C px
186 0.834281 7 C py 243 0.784460 9 C px
Vector 367 Occ=0.000000D+00 E= 7.192466D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.366805 7 C s 215 -1.153781 8 C py
271 -1.139440 10 N s 97 -0.902332 4 C s
274 0.896917 10 N pz 309 -0.896487 11 O dxy
272 0.871412 10 N px 339 0.825004 13 O s
310 -0.805830 11 O dxz 312 -0.793765 11 O dyz
Vector 368 Occ=0.000000D+00 E= 7.299015D+00
MO Center= -7.7D-02, -9.5D-01, 8.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.182166 10 N s 242 -1.990898 9 C s
215 1.928551 8 C py 39 1.821814 2 N s
184 -1.774354 7 C s 275 1.685003 10 N s
273 1.535794 10 N py 126 -1.442035 5 C s
155 1.383274 6 C s 100 1.355210 4 C pz
Vector 369 Occ=0.000000D+00 E= 7.339938D+00
MO Center= -8.8D-01, -4.0D-01, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.361746 2 N s 271 -3.674029 10 N s
215 -3.155673 8 C py 126 -2.407371 5 C s
98 2.226227 4 C px 100 2.225836 4 C pz
213 1.970354 8 C s 43 1.874738 2 N s
42 1.743115 2 N pz 245 -1.687520 9 C pz
Vector 370 Occ=0.000000D+00 E= 7.457843D+00
MO Center= 1.4D+00, -4.5D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.950738 14 O s 271 -3.717845 10 N s
155 -3.221359 6 C s 339 1.953443 13 O s
187 -1.931861 7 C pz 321 -1.806231 12 H s
370 -1.751676 14 O py 186 1.688297 7 C py
185 -1.669467 7 C px 300 1.606413 11 O s
Vector 371 Occ=0.000000D+00 E= 7.494231D+00
MO Center= 1.4D+00, -9.2D-01, 1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.658243 14 O s 300 -2.710096 11 O s
187 -2.294083 7 C pz 215 -2.249925 8 C py
275 -2.150491 10 N s 185 -2.113487 7 C px
155 -2.097016 6 C s 273 -2.081454 10 N py
242 1.976478 9 C s 180 -1.944285 7 C s
Vector 372 Occ=0.000000D+00 E= 7.511521D+00
MO Center= -1.8D+00, 5.5D-01, -2.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.033587 3 O s 10 2.835557 1 O s
43 2.719215 2 N s 368 -2.563605 14 O s
242 -2.538412 9 C s 155 1.664152 6 C s
70 1.609339 3 O py 35 -1.583718 2 N s
159 -1.531588 6 C s 12 -1.520292 1 O py
Vector 373 Occ=0.000000D+00 E= 7.538220D+00
MO Center= 5.6D-01, -9.4D-01, 6.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.789583 11 O s 339 -3.149219 13 O s
214 2.687895 8 C px 216 2.684889 8 C pz
68 2.487698 3 O s 41 2.425966 2 N py
272 -2.388322 10 N px 10 -2.363159 1 O s
274 -2.371537 10 N pz 99 -2.245408 4 C py
Vector 374 Occ=0.000000D+00 E= 7.567002D+00
MO Center= -1.2D+00, 5.2D-04, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.267088 9 C s 41 -4.725816 2 N py
10 4.472038 1 O s 68 -4.379629 3 O s
99 4.141390 4 C py 300 2.729953 11 O s
126 -2.534439 5 C s 339 -2.360634 13 O s
216 1.994027 8 C pz 214 1.890109 8 C px
Vector 375 Occ=0.000000D+00 E= 7.616115D+00
MO Center= 1.5D+00, -6.4D-01, 1.7D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.445396 13 O s 242 -3.544817 9 C s
300 -2.991801 11 O s 216 -2.913379 8 C pz
214 -2.842615 8 C px 273 2.630388 10 N py
186 -2.522088 7 C py 184 2.404287 7 C s
272 2.171390 10 N px 275 2.157299 10 N s
Vector 376 Occ=0.000000D+00 E= 7.700451D+00
MO Center= 2.0D+00, 4.5D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.540712 8 C py 321 -2.265989 12 H s
372 -2.238877 14 O s 186 2.105694 7 C py
328 -1.777951 12 H py 275 1.630443 10 N s
213 1.598230 8 C s 185 1.450705 7 C px
386 -1.395271 14 O dyz 370 -1.365823 14 O py
Vector 377 Occ=0.000000D+00 E= 8.740512D+00
MO Center= 1.2D-02, 5.6D-01, -4.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.774275 9 C s 97 3.712158 4 C s
122 3.227184 5 C s 213 3.215010 8 C s
43 -2.924826 2 N s 93 2.716403 4 C s
151 2.540685 6 C s 180 2.454151 7 C s
209 2.450179 8 C s 242 2.257302 9 C s
Vector 378 Occ=0.000000D+00 E= 8.824859D+00
MO Center= 2.3D-01, 8.3D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.530073 6 C s 238 -3.966396 9 C s
184 3.342577 7 C s 213 -3.203636 8 C s
126 3.070973 5 C s 97 -2.708894 4 C s
122 2.155257 5 C s 180 2.008127 7 C s
163 -1.733816 6 C dxx 166 -1.728354 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.865721D+00
MO Center= 2.8D-01, 5.5D-01, 2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.010115 8 C s 209 3.672521 8 C s
97 -3.579436 4 C s 180 3.531464 7 C s
184 3.158676 7 C s 122 -3.100580 5 C s
93 -2.877680 4 C s 275 -2.732117 10 N s
43 2.426489 2 N s 221 -1.806141 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.043941D+00
MO Center= 7.4D-02, 7.3D-01, 9.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.391564 4 C s 184 5.118163 7 C s
155 -4.297278 6 C s 242 -3.841034 9 C s
93 3.322520 4 C s 151 -2.950578 6 C s
180 2.822097 7 C s 238 -2.445932 9 C s
43 -2.185902 2 N s 116 -2.006711 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.055755D+00
MO Center= 2.0D-01, 5.3D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.363118 8 C s 126 4.709551 5 C s
242 -4.455914 9 C s 184 -3.820441 7 C s
122 3.354592 5 C s 159 3.100304 6 C s
209 3.090030 8 C s 130 -2.489813 5 C s
275 -2.431927 10 N s 188 2.389534 7 C s
Vector 382 Occ=0.000000D+00 E= 9.187234D+00
MO Center= 1.2D-01, 1.0D+00, 3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.733051 6 C s 97 7.042403 4 C s
126 -7.058831 5 C s 242 -6.751664 9 C s
184 -6.372578 7 C s 213 6.178030 8 C s
151 3.077268 6 C s 122 -2.470010 5 C s
238 -2.330529 9 C s 130 2.149178 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282452D+01
MO Center= -4.9D-01, -5.2D-01, -4.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.386467 2 N s 271 -5.157050 10 N s
35 4.916471 2 N s 267 -4.649258 10 N s
47 -2.349951 2 N dxx 52 -2.349628 2 N dzz
50 -2.325142 2 N dyy 279 2.228265 10 N dxx
282 2.231578 10 N dyy 284 2.228213 10 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284277D+01
MO Center= -3.5D-01, -6.4D-01, -3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.562065 10 N s 39 5.067250 2 N s
267 4.835659 10 N s 35 4.662119 2 N s
279 -2.344064 10 N dxx 282 -2.340525 10 N dyy
284 -2.343991 10 N dzz 47 -2.235711 2 N dxx
52 -2.235358 2 N dzz 50 -2.216868 2 N dyy
Vector 385 Occ=0.000000D+00 E= 1.789307D+01
MO Center= 1.4D+00, -1.6D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.374893 10 N s 296 5.172433 11 O s
300 4.920646 11 O s 304 -4.478823 11 O s
335 4.217838 13 O s 339 3.939818 13 O s
364 -3.492326 14 O s 159 -3.355442 6 C s
368 -3.155938 14 O s 343 -2.928568 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794206D+01
MO Center= -1.5D+00, 5.5D-01, -1.6D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.959825 2 N s 64 4.904857 3 O s
68 4.839609 3 O s 6 4.783509 1 O s
10 4.528421 1 O s 159 4.398294 6 C s
14 -4.294772 1 O s 72 -4.225758 3 O s
130 -3.873330 5 C s 133 -3.416248 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.795909D+01
MO Center= 1.0D+00, -5.0D-02, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.755764 14 O s 368 5.632719 14 O s
275 4.465870 10 N s 43 3.547059 2 N s
339 3.390738 13 O s 335 3.361276 13 O s
343 -3.204877 13 O s 376 -2.554401 14 O dxx
381 -2.553302 14 O dzz 379 -2.538592 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812607D+01
MO Center= -2.0D+00, 3.8D-01, -2.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.179421 1 O s 72 -7.020064 3 O s
68 5.821735 3 O s 10 -5.785429 1 O s
45 -5.642491 2 N py 6 -5.016177 1 O s
64 5.025196 3 O s 343 -2.276060 13 O s
18 2.263121 1 O dxx 21 2.264626 1 O dyy
Vector 389 Occ=0.000000D+00 E= 1.814899D+01
MO Center= 9.7D-01, -2.0D+00, 1.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.872884 11 O s 343 -7.178554 13 O s
300 -6.276352 11 O s 339 5.828231 13 O s
296 -4.966807 11 O s 335 4.722429 13 O s
276 -3.957713 10 N px 278 -3.959423 10 N pz
277 -2.667352 10 N py 130 2.514928 5 C s
Vector 390 Occ=0.000000D+00 E= 3.499661D+01
MO Center= 2.7D-01, 1.2D+00, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.971173 6 C s 151 4.413284 6 C s
147 -3.105397 6 C s 242 2.975261 9 C s
213 2.954320 8 C s 97 2.817554 4 C s
122 2.831450 5 C s 238 2.708264 9 C s
43 -2.628726 2 N s 130 2.595204 5 C s
Vector 391 Occ=0.000000D+00 E= 3.590887D+01
MO Center= 1.6D-02, 1.1D+00, -8.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.727918 5 C s 155 -5.244334 6 C s
213 4.599803 8 C s 122 4.162886 5 C s
159 3.917346 6 C s 242 -3.416978 9 C s
118 -3.069057 5 C s 130 -3.027573 5 C s
188 2.929793 7 C s 275 -2.541261 10 N s
Vector 392 Occ=0.000000D+00 E= 3.605782D+01
MO Center= 3.8D-01, 9.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.544069 4 C s 184 5.378153 7 C s
126 -5.024607 5 C s 180 3.902655 7 C s
122 -3.052825 5 C s 176 -3.052965 7 C s
118 2.559338 5 C s 213 2.245174 8 C s
209 2.214597 8 C s 198 -2.122882 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.624784D+01
MO Center= 3.9D-01, 2.8D-01, 3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.684798 8 C s 184 6.391802 7 C s
238 -4.566455 9 C s 97 -3.601579 4 C s
151 3.234088 6 C s 180 3.030813 7 C s
176 -2.686904 7 C s 234 2.430216 9 C s
201 -2.235966 7 C dyy 203 -2.054787 7 C dzz
Vector 394 Occ=0.000000D+00 E= 3.635080D+01
MO Center= -2.8D-01, 2.2D-01, -3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.492265 4 C s 213 -5.867782 8 C s
93 4.395146 4 C s 43 -3.849427 2 N s
89 -3.650655 4 C s 209 -3.503419 8 C s
205 2.829355 8 C s 116 -2.752522 4 C dzz
111 -2.737506 4 C dxx 114 -2.714200 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.664038D+01
MO Center= 1.2D-01, 4.0D-01, 9.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.539516 7 C s 242 5.418643 9 C s
213 -5.251315 8 C s 238 4.704672 9 C s
155 -4.392938 6 C s 97 -3.866355 4 C s
126 3.830348 5 C s 151 -3.289153 6 C s
234 -2.935101 9 C s 180 2.386049 7 C s
Vector 396 Occ=0.000000D+00 E= 5.102669D+01
MO Center= -7.1D-01, -3.3D-01, -7.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.514131 2 N s 271 -5.115368 10 N s
35 4.235471 2 N s 31 -3.498703 2 N s
267 -3.416384 10 N s 263 2.824022 10 N s
53 -2.171218 2 N dxx 58 -2.169647 2 N dzz
30 2.060676 2 N s 47 -2.058360 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.123801D+01
MO Center= -1.3D-01, -8.4D-01, -5.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.694526 10 N s 39 5.351469 2 N s
267 4.194781 10 N s 263 -3.514499 10 N s
35 3.409123 2 N s 31 -2.834606 2 N s
285 -2.222598 10 N dxx 290 -2.225299 10 N dzz
288 -2.202451 10 N dyy 262 2.064159 10 N s
Vector 398 Occ=0.000000D+00 E= 6.763155D+01
MO Center= 1.2D+00, -1.8D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.623605 10 N s 300 5.017433 11 O s
304 -4.841649 11 O s 339 4.425874 13 O s
159 -4.235652 6 C s 343 -3.693724 13 O s
296 3.559072 11 O s 335 3.198343 13 O s
292 -2.994510 11 O s 331 -2.684128 13 O s
Vector 399 Occ=0.000000D+00 E= 6.777314D+01
MO Center= -1.8D+00, 6.1D-01, -2.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.337227 2 N s 68 5.085478 3 O s
10 4.875511 1 O s 14 -4.893887 1 O s
72 -4.860029 3 O s 159 4.725246 6 C s
130 -4.550297 5 C s 133 -3.866479 5 C pz
131 -3.754665 5 C px 101 -3.684808 4 C s
Vector 400 Occ=0.000000D+00 E= 6.788575D+01
MO Center= 1.4D+00, 1.1D-01, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.403802 14 O s 364 4.418970 14 O s
275 4.393632 10 N s 360 -3.753771 14 O s
343 -3.588021 13 O s 339 3.297561 13 O s
43 2.571101 2 N s 359 2.328526 14 O s
382 -2.280478 14 O dxx 385 -2.277897 14 O dyy
Vector 401 Occ=0.000000D+00 E= 6.842661D+01
MO Center= -2.1D+00, 4.9D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.336249 1 O s 72 -8.148889 3 O s
45 -6.675928 2 N py 68 6.173908 3 O s
10 -6.140784 1 O s 6 -3.555306 1 O s
64 3.554455 3 O s 2 3.073853 1 O s
60 -3.078754 3 O s 24 1.957965 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.862491D+01
MO Center= 1.2D+00, -2.0D+00, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.235714 11 O s 343 -8.203131 13 O s
300 -6.873482 11 O s 339 6.112345 13 O s
276 -4.636652 10 N px 278 -4.639993 10 N pz
296 -3.567565 11 O s 335 3.233854 13 O s
292 3.173359 11 O s 130 3.150756 5 C s
center of mass
--------------
x = -0.01824140 y = -0.07107580 z = -0.01267642
moments of inertia (a.u.)
------------------
3067.085053869479 421.741835376841 -1465.235884941998
421.741835376841 2954.360812755199 587.827044376431
-1465.235884941998 587.827044376431 2792.326966963426
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.139134 0.411660 0.411660 -0.962455
1 0 1 0 -1.278181 2.088556 2.088556 -5.455293
1 0 0 1 -0.025525 0.240867 0.240867 -0.507260
2 2 0 0 -69.208427 -374.793231 -374.793231 680.378034
2 1 1 0 -1.309463 105.566675 105.566675 -212.442813
2 1 0 1 -14.258285 -379.077073 -379.077073 743.895862
2 0 2 0 -80.101154 -412.273473 -412.273473 744.445791
2 0 1 1 0.946541 149.126637 149.126637 -297.306733
2 0 0 2 -70.947806 -445.264223 -445.264223 819.580640
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
charge = -1.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000000 -0.000045 0.000013
2 N -3.395246 1.182391 -3.725064 0.000003 0.000041 0.000011
3 O -4.245376 -0.875806 -4.431838 0.000017 0.000024 0.000007
4 C -1.504969 1.234809 -1.719120 0.000003 0.000056 -0.000023
5 C -0.482816 3.559391 -0.851528 -0.000004 -0.000041 -0.000002
6 C 1.316413 3.738997 1.044168 -0.000000 0.000036 0.000002
7 C 2.072249 1.401759 2.069017 -0.000012 -0.000007 -0.000021
8 C 1.059977 -0.964575 1.221608 -0.000020 0.000011 0.000002
9 C -0.751657 -1.031100 -0.699879 0.000009 -0.000067 0.000024
10 N 1.811960 -3.373333 2.251703 0.000014 0.000002 -0.000001
11 O 3.433907 -3.420659 3.982491 -0.000024 0.000001 -0.000022
12 H 4.130744 -0.317215 4.418330 -0.000010 0.000018 -0.000008
13 O 0.871883 -5.338082 1.437710 0.000008 -0.000007 0.000006
14 O 3.823631 1.437924 3.921916 0.000010 -0.000031 0.000011
15 H -1.194289 5.248690 -1.765295 0.000009 -0.000000 0.000002
16 H -1.515868 -2.799558 -1.343333 -0.000003 0.000013 -0.000001
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.04 | 83.04 |
----------------------------------------
| WALL | 0.04 | 83.15 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -716.12703945 1.2D-07 0.00005 0.00002 0.00017 0.00050 9069.3
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23313 -0.00005
2 Stretch 2 3 1.23633 -0.00003
3 Stretch 2 4 1.45881 -0.00004
4 Stretch 4 5 1.42005 -0.00002
5 Stretch 4 9 1.37389 0.00003
6 Stretch 5 6 1.38632 -0.00001
7 Stretch 5 15 1.08383 -0.00000
8 Stretch 6 7 1.40847 0.00001
9 Stretch 7 8 1.43390 -0.00002
10 Stretch 7 14 1.34934 0.00001
11 Stretch 8 9 1.39793 -0.00003
12 Stretch 8 10 1.44231 -0.00003
13 Stretch 9 16 1.07483 -0.00001
14 Stretch 10 11 1.25545 -0.00004
15 Stretch 10 13 1.23044 -0.00000
16 Stretch 11 12 1.69889 0.00002
17 Bend 1 2 3 122.72138 -0.00000
18 Bend 1 2 4 118.17571 0.00002
19 Bend 2 4 5 120.85747 0.00000
20 Bend 2 4 9 117.90555 -0.00001
21 Bend 3 2 4 119.10291 -0.00001
22 Bend 4 5 6 123.70640 0.00001
23 Bend 4 5 15 115.97128 -0.00000
24 Bend 4 9 8 117.55184 -0.00002
25 Bend 4 9 16 121.75907 0.00001
26 Bend 5 4 9 121.23695 0.00001
27 Bend 5 6 7 114.42194 -0.00002
28 Bend 6 5 15 120.32230 -0.00000
29 Bend 6 7 8 122.70767 0.00001
30 Bend 6 7 14 117.54150 0.00001
31 Bend 7 8 9 120.37508 0.00001
32 Bend 7 8 10 123.40270 -0.00004
33 Bend 8 7 14 119.75083 -0.00003
34 Bend 8 9 16 120.68909 0.00001
35 Bend 8 10 11 118.81405 -0.00004
36 Bend 8 10 13 120.19278 0.00003
37 Bend 9 8 10 116.22219 0.00003
38 Bend 10 11 12 103.18793 -0.00003
39 Bend 11 10 13 120.99317 0.00001
40 Torsion 1 2 4 5 0.05259 -0.00000
41 Torsion 1 2 4 9 179.99079 -0.00000
42 Torsion 2 4 5 6 -179.97549 -0.00000
43 Torsion 2 4 5 15 0.06013 -0.00000
44 Torsion 2 4 9 8 -179.99058 0.00000
45 Torsion 2 4 9 16 0.01020 0.00000
46 Torsion 3 2 4 5 -179.94238 -0.00000
47 Torsion 3 2 4 9 -0.00418 -0.00000
48 Torsion 4 5 6 7 -0.01959 0.00000
49 Torsion 4 9 8 7 -0.04313 -0.00000
50 Torsion 4 9 8 10 -179.97678 0.00000
51 Torsion 5 4 9 8 -0.05262 0.00000
52 Torsion 5 4 9 16 179.94816 -0.00000
53 Torsion 5 6 7 8 -0.07919 -0.00000
54 Torsion 5 6 7 14 179.90444 -0.00000
55 Torsion 6 5 4 9 0.08838 -0.00000
56 Torsion 6 7 8 9 0.11439 0.00000
57 Torsion 6 7 8 10 -179.95690 -0.00000
58 Torsion 7 6 5 15 179.94331 0.00000
59 Torsion 7 8 9 16 179.95610 0.00000
60 Torsion 7 8 10 11 0.07404 0.00000
61 Torsion 7 8 10 13 -179.90956 0.00000
62 Torsion 8 10 11 12 -0.12299 0.00000
63 Torsion 9 4 5 15 -179.87600 -0.00000
64 Torsion 9 8 7 14 -179.86888 0.00000
65 Torsion 9 8 10 11 -179.99453 0.00000
66 Torsion 9 8 10 13 0.02188 0.00000
67 Torsion 10 8 7 14 0.05982 -0.00000
68 Torsion 10 8 9 16 0.02245 0.00000
69 Torsion 12 11 10 13 179.86047 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -716.12703945 1.2D-07 0.00005 0.00002 0.00017 0.00050 9069.3
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23313 -0.00005
2 Stretch 2 3 1.23633 -0.00003
3 Stretch 2 4 1.45881 -0.00004
4 Stretch 4 5 1.42005 -0.00002
5 Stretch 4 9 1.37389 0.00003
6 Stretch 5 6 1.38632 -0.00001
7 Stretch 5 15 1.08383 -0.00000
8 Stretch 6 7 1.40847 0.00001
9 Stretch 7 8 1.43390 -0.00002
10 Stretch 7 14 1.34934 0.00001
11 Stretch 8 9 1.39793 -0.00003
12 Stretch 8 10 1.44231 -0.00003
13 Stretch 9 16 1.07483 -0.00001
14 Stretch 10 11 1.25545 -0.00004
15 Stretch 10 13 1.23044 -0.00000
16 Stretch 11 12 1.69889 0.00002
17 Bend 1 2 3 122.72138 -0.00000
18 Bend 1 2 4 118.17571 0.00002
19 Bend 2 4 5 120.85747 0.00000
20 Bend 2 4 9 117.90555 -0.00001
21 Bend 3 2 4 119.10291 -0.00001
22 Bend 4 5 6 123.70640 0.00001
23 Bend 4 5 15 115.97128 -0.00000
24 Bend 4 9 8 117.55184 -0.00002
25 Bend 4 9 16 121.75907 0.00001
26 Bend 5 4 9 121.23695 0.00001
27 Bend 5 6 7 114.42194 -0.00002
28 Bend 6 5 15 120.32230 -0.00000
29 Bend 6 7 8 122.70767 0.00001
30 Bend 6 7 14 117.54150 0.00001
31 Bend 7 8 9 120.37508 0.00001
32 Bend 7 8 10 123.40270 -0.00004
33 Bend 8 7 14 119.75083 -0.00003
34 Bend 8 9 16 120.68909 0.00001
35 Bend 8 10 11 118.81405 -0.00004
36 Bend 8 10 13 120.19278 0.00003
37 Bend 9 8 10 116.22219 0.00003
38 Bend 10 11 12 103.18793 -0.00003
39 Bend 11 10 13 120.99317 0.00001
40 Torsion 1 2 4 5 0.05259 -0.00000
41 Torsion 1 2 4 9 179.99079 -0.00000
42 Torsion 2 4 5 6 -179.97549 -0.00000
43 Torsion 2 4 5 15 0.06013 -0.00000
44 Torsion 2 4 9 8 -179.99058 0.00000
45 Torsion 2 4 9 16 0.01020 0.00000
46 Torsion 3 2 4 5 -179.94238 -0.00000
47 Torsion 3 2 4 9 -0.00418 -0.00000
48 Torsion 4 5 6 7 -0.01959 0.00000
49 Torsion 4 9 8 7 -0.04313 -0.00000
50 Torsion 4 9 8 10 -179.97678 0.00000
51 Torsion 5 4 9 8 -0.05262 0.00000
52 Torsion 5 4 9 16 179.94816 -0.00000
53 Torsion 5 6 7 8 -0.07919 -0.00000
54 Torsion 5 6 7 14 179.90444 -0.00000
55 Torsion 6 5 4 9 0.08838 -0.00000
56 Torsion 6 7 8 9 0.11439 0.00000
57 Torsion 6 7 8 10 -179.95690 -0.00000
58 Torsion 7 6 5 15 179.94331 0.00000
59 Torsion 7 8 9 16 179.95610 0.00000
60 Torsion 7 8 10 11 0.07404 0.00000
61 Torsion 7 8 10 13 -179.90956 0.00000
62 Torsion 8 10 11 12 -0.12299 0.00000
63 Torsion 9 4 5 15 -179.87600 -0.00000
64 Torsion 9 8 7 14 -179.86888 0.00000
65 Torsion 9 8 10 11 -179.99453 0.00000
66 Torsion 9 8 10 13 0.02188 0.00000
67 Torsion 10 8 7 14 0.05982 -0.00000
68 Torsion 10 8 9 16 0.02245 0.00000
69 Torsion 12 11 10 13 179.86047 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -2.15822219 1.69910133 -2.45877373
2 N 7.0000 -1.79668691 0.62569435 -1.97121897
3 O 8.0000 -2.24655632 -0.46345684 -2.34522809
4 C 6.0000 -0.79639537 0.65343300 -0.90971939
5 C 6.0000 -0.25549516 1.88354879 -0.45060918
6 C 6.0000 0.69661605 1.97859198 0.55255019
7 C 6.0000 1.09658725 0.74177897 1.09487660
8 C 6.0000 0.56091593 -0.51043128 0.64644721
9 C 6.0000 -0.39775994 -0.54563475 -0.37035985
10 N 7.0000 0.95884815 -1.78509099 1.19155017
11 O 8.0000 1.81714535 -1.81013486 2.10744358
12 H 1.0000 2.18589597 -0.16786309 2.33807945
13 O 8.0000 0.46138049 -2.82479149 0.76080348
14 O 8.0000 2.02337851 0.76091660 2.07538896
15 H 1.0000 -0.63199039 2.77748708 -0.93415413
16 H 1.0000 -0.80216293 -1.48146255 -0.71086138
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 762.9045920850
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.9624551370 -5.4552929669 -0.5072598515
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.23313 -0.00477
2 Stretch 2 3 1.23633 -0.00314
3 Stretch 2 4 1.45881 -0.00857
4 Stretch 4 5 1.42005 0.02686
5 Stretch 4 9 1.37389 -0.02503
6 Stretch 5 6 1.38632 -0.00941
7 Stretch 5 15 1.08383 -0.00298
8 Stretch 6 7 1.40847 0.00550
9 Stretch 7 8 1.43390 0.02781
10 Stretch 7 14 1.34934 0.07745
11 Stretch 8 9 1.39793 -0.00947
12 Stretch 8 10 1.44231 -0.01820
13 Stretch 9 16 1.07483 -0.01435
14 Stretch 10 11 1.25545 0.03984
15 Stretch 10 13 1.23044 0.00989
16 Stretch 11 12 1.69889 0.69114
17 Bend 1 2 3 122.72138 -2.01029
18 Bend 1 2 4 118.17571 0.17003
19 Bend 2 4 5 120.85747 1.02200
20 Bend 2 4 9 117.90555 -1.92356
21 Bend 3 2 4 119.10291 1.84026
22 Bend 4 5 6 123.70640 4.61398
23 Bend 4 5 15 115.97128 -6.38068
24 Bend 4 9 8 117.55184 -1.16537
25 Bend 4 9 16 121.75907 1.06873
26 Bend 5 4 9 121.23695 0.90154
27 Bend 5 6 7 114.42194 -8.91470
28 Bend 6 5 15 120.32230 1.76670
29 Bend 6 7 8 122.70767 7.12828
30 Bend 6 7 14 117.54150 -6.10569
31 Bend 7 8 9 120.37508 -2.56384
32 Bend 7 8 10 123.40270 7.25843
33 Bend 8 7 14 119.75083 -1.02260
34 Bend 8 9 16 120.68909 0.09664
35 Bend 8 10 11 118.81405 -3.56370
36 Bend 8 10 13 120.19278 1.52045
37 Bend 9 8 10 116.22219 -4.69463
38 Bend 10 11 12 103.18793 -4.76779
39 Bend 11 10 13 120.99317 2.04325
40 Torsion 1 2 4 5 0.05259 0.04967
41 Torsion 1 2 4 9 179.99079 -0.02556
42 Torsion 2 4 5 6 -179.97549 -0.01338
43 Torsion 2 4 5 15 0.06013 0.03193
44 Torsion 2 4 9 8 -179.99058 0.04333
45 Torsion 2 4 9 16 0.01020 0.03802
46 Torsion 3 2 4 5 -179.94238 0.06174
47 Torsion 3 2 4 9 -0.00418 -0.01350
48 Torsion 4 5 6 7 -0.01959 -0.01331
49 Torsion 4 9 8 7 -0.04313 -0.04122
50 Torsion 4 9 8 10 -179.97678 0.02092
51 Torsion 5 4 9 8 -0.05262 -0.03222
52 Torsion 5 4 9 16 179.94816 -0.03754
53 Torsion 5 6 7 8 -0.07919 -0.06440
54 Torsion 5 6 7 14 179.90444 -0.08172
55 Torsion 6 5 4 9 0.08838 0.06400
56 Torsion 6 7 8 9 0.11439 0.09553
57 Torsion 6 7 8 10 -179.95690 0.02827
58 Torsion 7 6 5 15 179.94331 -0.05972
59 Torsion 7 8 9 16 179.95610 -0.03590
60 Torsion 7 8 10 11 0.07404 0.06463
61 Torsion 7 8 10 13 -179.90956 0.08973
62 Torsion 8 10 11 12 -0.12299 -0.11070
63 Torsion 9 4 5 15 -179.87600 0.10931
64 Torsion 9 8 7 14 -179.86888 0.11317
65 Torsion 9 8 10 11 -179.99453 0.00001
66 Torsion 9 8 10 13 0.02188 0.02511
67 Torsion 10 8 7 14 0.05982 0.04590
68 Torsion 10 8 9 16 0.02245 0.02624
69 Torsion 12 11 10 13 179.86047 -0.13596
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.33029 | 1.23313
3 O | 2 N | 2.33633 | 1.23633
4 C | 2 N | 2.75676 | 1.45881
5 C | 4 C | 2.68350 | 1.42005
6 C | 5 C | 2.61976 | 1.38632
7 C | 6 C | 2.66163 | 1.40847
8 C | 7 C | 2.70967 | 1.43390
9 C | 4 C | 2.59628 | 1.37389
9 C | 8 C | 2.64170 | 1.39793
10 N | 8 C | 2.72556 | 1.44231
11 O | 10 N | 2.37246 | 1.25545
13 O | 10 N | 2.32520 | 1.23044
14 O | 7 C | 2.54988 | 1.34934
14 O | 12 H | 1.84966 | 0.97880
15 H | 5 C | 2.04814 | 1.08383
16 H | 9 C | 2.03113 | 1.07483
------------------------------------------------------------------------------
number of included internuclear distances: 16
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 3 O | 122.72
1 O | 2 N | 4 C | 118.18
3 O | 2 N | 4 C | 119.10
2 N | 4 C | 5 C | 120.86
2 N | 4 C | 9 C | 117.91
5 C | 4 C | 9 C | 121.24
4 C | 5 C | 6 C | 123.71
4 C | 5 C | 15 H | 115.97
6 C | 5 C | 15 H | 120.32
5 C | 6 C | 7 C | 114.42
6 C | 7 C | 8 C | 122.71
6 C | 7 C | 14 O | 117.54
8 C | 7 C | 14 O | 119.75
7 C | 8 C | 9 C | 120.38
7 C | 8 C | 10 N | 123.40
9 C | 8 C | 10 N | 116.22
4 C | 9 C | 8 C | 117.55
4 C | 9 C | 16 H | 121.76
8 C | 9 C | 16 H | 120.69
8 C | 10 N | 11 O | 118.81
8 C | 10 N | 13 O | 120.19
11 O | 10 N | 13 O | 120.99
7 C | 14 O | 12 H | 107.19
------------------------------------------------------------------------------
number of included internuclear angles: 23
==============================================================================
Task times cpu: 9047.4s wall: 9069.1s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
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NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24858E-07
Largest S eigenvalue : 8.84775E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.25D-07 1.24D-06 1.89D-06 5.44D-06 8.85D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 9074.1
Time prior to 1st pass: 9074.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249942
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -716.1270398015 -1.48D+03 1.00D-06 7.33D-08 9107.1
d= 0,ls=0.0,diis 2 -716.1270397684 3.31D-08 7.58D-07 4.23D-07 9140.7
Total DFT energy = -716.127039768439
One electron energy = -2505.365808146668
Coulomb energy = 1116.875945525203
Exchange-Corr. energy = -90.541769231946
Nuclear repulsion energy = 762.904592084972
Numeric. integr. density = 93.999976205977
Total iterative time = 66.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.905752D+01
MO Center= 1.8D+00, -1.8D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552702 11 O s 292 0.463225 11 O s
304 -0.058523 11 O s 300 0.047098 11 O s
275 0.036543 10 N s
Vector 2 Occ=2.000000D+00 E=-1.905463D+01
MO Center= 4.6D-01, -2.8D+00, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552695 13 O s 331 0.463244 13 O s
343 -0.054918 13 O s 339 0.045488 13 O s
275 0.036985 10 N s
Vector 3 Occ=2.000000D+00 E=-1.904309D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552692 1 O s 2 0.463247 1 O s
14 -0.056539 1 O s 10 0.044444 1 O s
43 0.041233 2 N s 45 0.028911 2 N py
Vector 4 Occ=2.000000D+00 E=-1.904138D+01
MO Center= -2.2D+00, -4.6D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552693 3 O s 60 0.463246 3 O s
72 -0.055684 3 O s 68 0.044965 3 O s
43 0.041209 2 N s 45 -0.028163 2 N py
159 0.025769 6 C s
Vector 5 Occ=2.000000D+00 E=-1.903442D+01
MO Center= 2.0D+00, 7.6D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552703 14 O s 360 0.463220 14 O s
368 0.040730 14 O s
Vector 6 Occ=2.000000D+00 E=-1.444732D+01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559276 10 N s 263 0.457671 10 N s
271 0.049884 10 N s
Vector 7 Occ=2.000000D+00 E=-1.443483D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559271 2 N s 31 0.457687 2 N s
39 0.050970 2 N s
Vector 8 Occ=2.000000D+00 E=-1.013296D+01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565250 7 C s 176 0.452789 7 C s
184 0.055595 7 C s 180 0.034213 7 C s
Vector 9 Occ=2.000000D+00 E=-1.011873D+01
MO Center= 5.6D-01, -5.1D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565174 8 C s 205 0.452523 8 C s
213 0.070732 8 C s 209 0.031736 8 C s
275 -0.026192 10 N s
Vector 10 Occ=2.000000D+00 E=-1.010643D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565168 4 C s 89 0.452526 4 C s
97 0.074976 4 C s 43 -0.035615 2 N s
93 0.030983 4 C s
Vector 11 Occ=2.000000D+00 E=-1.008329D+01
MO Center= -4.0D-01, -5.5D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565094 9 C s 234 0.452535 9 C s
238 0.044938 9 C s 155 0.026709 6 C s
Vector 12 Occ=2.000000D+00 E=-1.005586D+01
MO Center= -2.6D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565174 5 C s 118 0.452835 5 C s
126 0.048917 5 C s 122 0.037663 5 C s
Vector 13 Occ=2.000000D+00 E=-9.993676D+00
MO Center= 7.0D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565151 6 C s 147 0.453177 6 C s
151 0.040726 6 C s 155 0.036885 6 C s
242 0.027255 9 C s
Vector 14 Occ=2.000000D+00 E=-1.119166D+00
MO Center= 1.0D+00, -2.1D+00, 1.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.386675 10 N s 335 0.274878 13 O s
296 0.257941 11 O s 271 0.164785 10 N s
339 0.164988 13 O s 300 0.150311 11 O s
263 -0.138436 10 N s 275 0.096694 10 N s
331 -0.094547 13 O s 262 -0.091629 10 N s
Vector 15 Occ=2.000000D+00 E=-1.108245D+00
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391043 2 N s 6 0.269690 1 O s
64 0.263824 3 O s 10 0.156944 1 O s
68 0.155218 3 O s 39 0.153211 2 N s
31 -0.139286 2 N s 43 0.100577 2 N s
2 -0.092451 1 O s 30 -0.092258 2 N s
Vector 16 Occ=2.000000D+00 E=-9.542492D-01
MO Center= 1.5D+00, -6.2D-01, 1.7D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.368737 14 O s 368 0.250150 14 O s
335 -0.242837 13 O s 296 0.228971 11 O s
339 -0.190267 13 O s 300 0.181592 11 O s
360 -0.125097 14 O s 180 0.117652 7 C s
331 0.083505 13 O s 268 0.081295 10 N px
Vector 17 Occ=2.000000D+00 E=-9.342928D-01
MO Center= 1.4D+00, -8.5D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.344071 14 O s 296 -0.288603 11 O s
335 0.245823 13 O s 368 0.230171 14 O s
300 -0.220825 11 O s 339 0.188266 13 O s
360 -0.116230 14 O s 292 0.098835 11 O s
268 -0.098237 10 N px 270 -0.098579 10 N pz
Vector 18 Occ=2.000000D+00 E=-9.330618D-01
MO Center= -2.0D+00, 6.0D-01, -2.2D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.357997 3 O s 6 0.354622 1 O s
68 -0.266378 3 O s 10 0.261659 1 O s
37 0.206897 2 N py 33 0.145167 2 N py
60 0.122625 3 O s 2 -0.121257 1 O s
59 0.079427 3 O s 1 -0.078551 1 O s
Vector 19 Occ=2.000000D+00 E=-7.657713D-01
MO Center= -4.2D-02, -2.8D-02, -4.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.255756 8 C s 238 0.240893 9 C s
93 0.238513 4 C s 122 0.138073 5 C s
180 0.118969 7 C s 213 0.100025 8 C s
205 -0.096218 8 C s 242 0.093325 9 C s
234 -0.091173 9 C s 335 -0.089522 13 O s
Vector 20 Occ=2.000000D+00 E=-7.072671D-01
MO Center= -1.5D-01, -2.3D-01, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.253526 4 C s 209 -0.231704 8 C s
267 -0.158763 10 N s 275 0.148662 10 N s
269 -0.135016 10 N py 43 -0.132230 2 N s
296 0.128142 11 O s 335 0.127239 13 O s
35 0.120755 2 N s 122 0.121198 5 C s
Vector 21 Occ=2.000000D+00 E=-6.427548D-01
MO Center= 1.1D-01, 7.9D-01, 4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.256977 6 C s 180 0.221078 7 C s
122 0.200566 5 C s 35 -0.141458 2 N s
64 0.109398 3 O s 267 -0.105820 10 N s
68 0.097431 3 O s 147 -0.093692 6 C s
155 0.093466 6 C s 6 0.088289 1 O s
Vector 22 Occ=2.000000D+00 E=-5.962738D-01
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.325149 9 C s 267 -0.197442 10 N s
35 -0.154106 2 N s 296 0.142514 11 O s
122 -0.138005 5 C s 300 0.134894 11 O s
242 0.130200 9 C s 6 0.123091 1 O s
234 -0.118789 9 C s 10 0.109714 1 O s
Vector 23 Occ=2.000000D+00 E=-5.555136D-01
MO Center= 1.6D-01, 7.8D-01, 9.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.283164 7 C s 122 0.267713 5 C s
35 -0.180086 2 N s 126 0.129194 5 C s
64 0.126376 3 O s 68 0.123059 3 O s
364 0.111310 14 O s 267 0.107291 10 N s
184 -0.105800 7 C s 211 -0.102395 8 C py
Vector 24 Occ=2.000000D+00 E=-4.974758D-01
MO Center= 9.3D-01, -8.3D-01, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.223980 10 N s 300 -0.202705 11 O s
335 -0.194700 13 O s 339 -0.184110 13 O s
209 -0.169688 8 C s 296 -0.166626 11 O s
271 0.127273 10 N s 238 0.111638 9 C s
366 0.110164 14 O py 213 -0.104963 8 C s
Vector 25 Occ=2.000000D+00 E=-4.671957D-01
MO Center= -4.7D-01, 3.6D-01, -5.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.213124 6 C s 35 0.195076 2 N s
68 -0.192493 3 O s 64 -0.181362 3 O s
93 -0.165312 4 C s 10 -0.159820 1 O s
6 -0.149844 1 O s 182 0.128361 7 C py
66 0.110526 3 O py 39 0.109459 2 N s
Vector 26 Occ=2.000000D+00 E=-4.503392D-01
MO Center= -4.8D-02, -3.8D-01, -1.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.155280 11 O s 10 0.143652 1 O s
296 0.141523 11 O s 6 0.127677 1 O s
68 0.126548 3 O s 269 0.124719 10 N py
64 0.112055 3 O s 35 -0.111316 2 N s
8 0.109683 1 O py 66 -0.109372 3 O py
Vector 27 Occ=2.000000D+00 E=-4.284519D-01
MO Center= 9.5D-01, -1.8D+00, 1.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.240148 10 N px 270 -0.225788 10 N pz
264 0.157260 10 N px 272 0.152759 10 N px
266 -0.147864 10 N pz 274 -0.143622 10 N pz
336 0.130608 13 O px 297 0.126709 11 O px
338 -0.122598 13 O pz 299 -0.118987 11 O pz
Vector 28 Occ=2.000000D+00 E=-4.219974D-01
MO Center= 1.0D-01, 8.6D-01, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.172414 1 O s 151 0.161922 6 C s
6 0.154983 1 O s 367 0.128358 14 O pz
366 -0.123288 14 O py 8 0.115240 1 O py
95 -0.113117 4 C py 365 0.109643 14 O px
321 0.103709 12 H s 183 -0.099219 7 C pz
Vector 29 Occ=2.000000D+00 E=-4.165049D-01
MO Center= 2.9D-01, -1.7D+00, 4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.258710 13 O s 335 0.209446 13 O s
337 -0.188885 13 O py 269 0.170360 10 N py
130 0.154710 5 C s 300 -0.140442 11 O s
159 -0.137951 6 C s 333 -0.132796 13 O py
68 -0.122859 3 O s 101 0.121754 4 C s
Vector 30 Occ=2.000000D+00 E=-4.162151D-01
MO Center= -1.8D+00, 5.8D-01, -2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.241584 2 N px 38 -0.228087 2 N pz
32 0.158256 2 N px 40 0.154258 2 N px
34 -0.149414 2 N pz 42 -0.145324 2 N pz
7 0.130828 1 O px 65 0.129203 3 O px
9 -0.123056 1 O pz 67 -0.121622 3 O pz
Vector 31 Occ=2.000000D+00 E=-4.002909D-01
MO Center= -6.1D-01, -3.4D-01, -6.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.186198 3 O s 37 0.167318 2 N py
66 -0.153214 3 O py 64 0.148993 3 O s
300 -0.139755 11 O s 10 -0.136961 1 O s
93 -0.129575 4 C s 296 -0.114812 11 O s
33 0.109243 2 N py 270 0.109456 10 N pz
Vector 32 Occ=2.000000D+00 E=-3.893045D-01
MO Center= -7.2D-01, 6.6D-01, -8.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.153387 2 N py 93 0.147159 4 C s
10 -0.136570 1 O s 68 0.136212 3 O s
389 -0.129977 15 H s 8 -0.129019 1 O py
124 -0.120222 5 C py 122 -0.112607 5 C s
64 0.109092 3 O s 240 0.105923 9 C py
Vector 33 Occ=2.000000D+00 E=-3.622106D-01
MO Center= 2.0D-01, 3.3D-02, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.129576 9 C pz 368 0.130037 14 O s
239 0.126281 9 C px 366 0.119226 14 O py
182 0.118024 7 C py 364 0.117341 14 O s
399 -0.110448 16 H s 212 -0.101245 8 C pz
210 -0.100078 8 C px 130 -0.098406 5 C s
Vector 34 Occ=2.000000D+00 E=-3.029334D-01
MO Center= -1.6D-01, 5.2D-01, -2.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.194149 4 C py 240 -0.189610 9 C py
124 -0.148721 5 C py 91 0.134479 4 C py
236 -0.134026 9 C py 399 0.129356 16 H s
180 0.117780 7 C s 99 0.114464 4 C py
398 0.113969 16 H s 244 -0.111587 9 C py
Vector 35 Occ=2.000000D+00 E=-2.918338D-01
MO Center= 1.2D+00, 5.0D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.200526 14 O px 367 -0.188932 14 O pz
369 0.174520 14 O px 371 -0.164476 14 O pz
181 0.152341 7 C px 183 -0.144018 7 C pz
361 0.136618 14 O px 363 -0.128717 14 O pz
177 0.098728 7 C px 179 -0.093329 7 C pz
Vector 36 Occ=2.000000D+00 E=-2.694132D-01
MO Center= 1.0D+00, 8.2D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.197898 14 O py 368 0.168434 14 O s
365 0.154324 14 O px 370 0.149650 14 O py
367 0.143810 14 O pz 130 -0.139839 5 C s
362 0.138223 14 O py 369 0.128470 14 O px
371 0.121168 14 O pz 188 0.117912 7 C s
Vector 37 Occ=2.000000D+00 E=-2.541792D-01
MO Center= 5.2D-01, 6.9D-01, 4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.179382 11 O py 302 0.171207 11 O py
389 0.147332 15 H s 124 0.139568 5 C py
182 0.137025 7 C py 294 0.124873 11 O py
125 -0.112562 5 C pz 154 0.110665 6 C pz
388 0.110545 15 H s 366 -0.107774 14 O py
Vector 38 Occ=2.000000D+00 E=-2.354420D-01
MO Center= 3.7D-01, 1.3D-01, 3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.155274 14 O px 367 -0.146757 14 O pz
369 0.138661 14 O px 239 -0.134253 9 C px
94 -0.133583 4 C px 371 -0.131103 14 O pz
241 0.126172 9 C pz 96 0.125538 4 C pz
361 0.106063 14 O px 297 0.100262 11 O px
Vector 39 Occ=2.000000D+00 E=-2.139632D-01
MO Center= 4.9D-01, -1.4D+00, 6.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
337 0.200033 13 O py 298 0.184471 11 O py
302 0.173789 11 O py 341 0.173698 13 O py
338 -0.166333 13 O pz 342 -0.158322 13 O pz
333 0.140397 13 O py 275 -0.131742 10 N s
294 0.129550 11 O py 366 0.121447 14 O py
Vector 40 Occ=2.000000D+00 E=-2.136804D-01
MO Center= 1.1D+00, -2.0D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 -0.225960 13 O px 297 0.216821 11 O px
299 -0.210255 11 O pz 340 -0.204782 13 O px
301 0.201044 11 O px 338 0.195366 13 O pz
303 -0.193999 11 O pz 342 0.176176 13 O pz
332 -0.155163 13 O px 293 0.148974 11 O px
Vector 41 Occ=2.000000D+00 E=-2.021513D-01
MO Center= -1.5D+00, -9.4D-02, -1.6D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.193774 2 N s 67 -0.189928 3 O pz
65 -0.175061 3 O px 9 -0.173396 1 O pz
71 -0.174238 3 O pz 7 -0.165547 1 O px
69 -0.159479 3 O px 13 -0.154527 1 O pz
11 -0.149079 1 O px 63 -0.133922 3 O pz
Vector 42 Occ=2.000000D+00 E=-2.015683D-01
MO Center= -2.2D+00, 5.9D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232522 3 O px 7 0.226007 1 O px
67 0.218994 3 O pz 9 -0.212003 1 O pz
69 -0.211702 3 O px 11 0.204927 1 O px
71 0.199370 3 O pz 13 -0.192208 1 O pz
61 -0.159751 3 O px 3 0.155168 1 O px
Vector 43 Occ=2.000000D+00 E=-1.911019D-01
MO Center= 9.9D-01, -1.4D+00, 1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.310745 11 O py 302 0.300819 11 O py
294 0.215584 11 O py 338 0.184352 13 O pz
336 0.167655 13 O px 342 0.165669 13 O pz
366 0.150204 14 O py 340 0.149011 13 O px
334 0.128448 13 O pz 248 0.125612 9 C py
Vector 44 Occ=2.000000D+00 E=-1.780894D-01
MO Center= -2.0D+00, 6.2D-01, -2.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.333606 6 C s 130 0.309902 5 C s
188 -0.264260 7 C s 101 0.261040 4 C s
133 0.251994 5 C pz 131 0.248722 5 C px
8 -0.213185 1 O py 66 -0.205666 3 O py
162 0.187020 6 C pz 12 -0.184904 1 O py
Vector 45 Occ=2.000000D+00 E=-1.476282D-01
MO Center= 1.2D-01, 3.0D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.177750 8 C px 212 -0.167118 8 C pz
214 0.157507 8 C px 123 -0.147495 5 C px
216 -0.148211 8 C pz 125 0.138937 5 C pz
127 -0.117389 5 C px 206 0.116139 8 C px
94 -0.110998 4 C px 129 0.110625 5 C pz
Vector 46 Occ=2.000000D+00 E=-1.113752D-01
MO Center= 3.9D-01, 8.7D-01, 3.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.142535 6 C px 365 -0.140146 14 O px
369 -0.135833 14 O px 154 -0.134088 6 C pz
367 0.132338 14 O pz 371 0.128191 14 O pz
239 -0.116895 9 C px 181 0.115545 7 C px
156 0.112856 6 C px 185 0.111457 7 C px
Vector 47 Occ=2.000000D+00 E=-4.774042D-02
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.352953 6 C s 153 0.267442 6 C py
151 0.233251 6 C s 157 0.231620 6 C py
149 0.188895 6 C py 159 0.118717 6 C s
152 0.113035 6 C px 122 -0.104700 5 C s
372 -0.098732 14 O s 154 0.094854 6 C pz
Vector 48 Occ=0.000000D+00 E= 9.892036D-03
MO Center= 3.0D-01, -1.2D+00, 4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.243866 10 N px 274 -0.229105 10 N pz
268 0.213058 10 N px 270 -0.200218 10 N pz
340 -0.162024 13 O px 301 -0.160939 11 O px
342 0.152262 13 O pz 303 0.151249 11 O pz
336 -0.145139 13 O px 297 -0.144210 11 O px
Vector 49 Occ=0.000000D+00 E= 2.882217D-02
MO Center= -9.0D-01, 5.0D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.238953 2 N px 42 -0.224651 2 N pz
36 0.205703 2 N px 38 -0.193452 2 N pz
69 -0.157353 3 O px 11 -0.153498 1 O px
185 0.149713 7 C px 71 0.147978 3 O pz
13 0.144321 1 O pz 65 -0.140619 3 O px
Vector 50 Occ=0.000000D+00 E= 1.052271D-01
MO Center= -1.2D-02, -1.1D+00, 9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.418420 16 H s 248 3.359889 9 C py
275 -3.034163 10 N s 219 -2.662947 8 C py
43 -2.449540 2 N s 247 1.741207 9 C px
130 -1.731582 5 C s 391 1.720712 15 H s
104 -1.580090 4 C pz 102 -1.546713 4 C px
Vector 51 Occ=0.000000D+00 E= 1.172742D-01
MO Center= 6.3D-01, 1.7D+00, 5.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.571073 15 H s 132 -3.653560 5 C py
133 3.558849 5 C pz 131 3.026156 5 C px
323 -2.658537 12 H s 159 -2.513949 6 C s
191 2.266151 7 C pz 43 -2.049172 2 N s
189 2.005670 7 C px 104 -1.850094 4 C pz
Vector 52 Occ=0.000000D+00 E= 1.239972D-01
MO Center= 2.8D-02, 7.6D-02, 2.3D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 5.695976 16 H s 159 5.019552 6 C s
391 -4.885625 15 H s 248 4.587141 9 C py
133 -4.486953 5 C pz 130 -4.069957 5 C s
131 -4.048172 5 C px 188 3.854314 7 C s
101 -3.497135 4 C s 190 3.168124 7 C py
Vector 53 Occ=0.000000D+00 E= 1.269225D-01
MO Center= 3.5D-01, 3.0D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 0.583709 8 C px 220 -0.550731 8 C pz
247 -0.452395 9 C px 249 0.430645 9 C pz
131 0.352137 5 C px 160 -0.327595 6 C px
133 -0.325285 5 C pz 162 0.309442 6 C pz
214 0.287041 8 C px 216 -0.269653 8 C pz
Vector 54 Occ=0.000000D+00 E= 1.384723D-01
MO Center= -2.0D-01, 6.7D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.857412 4 C px 104 -0.786534 4 C pz
247 -0.532576 9 C px 249 0.489054 9 C pz
131 -0.431413 5 C px 133 0.389891 5 C pz
44 -0.314647 2 N px 98 0.303520 4 C px
46 0.293454 2 N pz 100 -0.282987 4 C pz
Vector 55 Occ=0.000000D+00 E= 1.537306D-01
MO Center= 8.3D-03, -4.0D-01, 4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.460294 10 N s 43 6.715163 2 N s
130 -4.156477 5 C s 219 3.838671 8 C py
101 -3.558506 4 C s 401 3.520658 16 H s
246 -2.984061 9 C s 104 2.525038 4 C pz
217 -2.450852 8 C s 102 2.413414 4 C px
Vector 56 Occ=0.000000D+00 E= 1.565680D-01
MO Center= -4.1D-01, -1.9D-01, -4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.272749 2 N s 104 5.289114 4 C pz
102 4.680218 4 C px 159 4.684792 6 C s
130 -4.524396 5 C s 219 -4.361157 8 C py
220 3.937719 8 C pz 101 -3.679434 4 C s
275 -3.681007 10 N s 218 3.305299 8 C px
Vector 57 Occ=0.000000D+00 E= 1.693886D-01
MO Center= -8.5D-02, 3.4D-02, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.426619 9 C px 249 -0.390786 9 C pz
189 0.343407 7 C px 191 -0.305333 7 C pz
131 0.214390 5 C px 243 -0.196754 9 C px
245 0.186609 9 C pz 133 -0.151321 5 C pz
127 -0.127461 5 C px 104 -0.118592 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.741943D-01
MO Center= 1.2D+00, 8.4D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.260161 6 C s 130 -4.756594 5 C s
191 -3.540213 7 C pz 101 -3.370472 4 C s
103 -3.210722 4 C py 189 -3.093820 7 C px
14 -2.883214 1 O s 133 -2.846420 5 C pz
188 2.836469 7 C s 219 -2.819856 8 C py
Vector 59 Occ=0.000000D+00 E= 1.979668D-01
MO Center= 1.6D-01, 5.7D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.030083 8 C px 220 -0.919642 8 C pz
102 -0.714201 4 C px 104 0.648406 4 C pz
191 -0.527511 7 C pz 189 0.517687 7 C px
131 -0.451870 5 C px 276 -0.427710 10 N px
278 0.389663 10 N pz 44 0.379500 2 N px
Vector 60 Occ=0.000000D+00 E= 2.006190D-01
MO Center= 1.5D-01, 8.0D-01, 7.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.487039 5 C s 159 -9.076460 6 C s
101 8.245616 4 C s 275 6.386395 10 N s
190 -5.721140 7 C py 162 5.668377 6 C pz
160 5.311917 6 C px 188 -5.144372 7 C s
103 4.974744 4 C py 133 4.511249 5 C pz
Vector 61 Occ=0.000000D+00 E= 2.013787D-01
MO Center= 2.3D-01, 7.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.980766 9 C px 249 -0.947348 9 C pz
162 0.475942 6 C pz 189 -0.463390 7 C px
191 0.465529 7 C pz 160 -0.458193 6 C px
104 0.345884 4 C pz 102 -0.336138 4 C px
218 0.209831 8 C px 220 -0.195503 8 C pz
Vector 62 Occ=0.000000D+00 E= 2.049245D-01
MO Center= -8.8D-02, 1.1D+00, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.237728 2 N s 130 -11.288656 5 C s
159 10.611864 6 C s 101 -8.470147 4 C s
188 7.745226 7 C s 162 -6.365981 6 C pz
131 -6.194535 5 C px 133 -6.166573 5 C pz
160 -5.843080 6 C px 103 -5.563880 4 C py
Vector 63 Occ=0.000000D+00 E= 2.125708D-01
MO Center= -2.5D-01, -8.4D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.785698 2 N s 104 6.174362 4 C pz
275 -6.193567 10 N s 159 5.992941 6 C s
102 5.384572 4 C px 220 5.242287 8 C pz
218 4.712343 8 C px 103 -4.674201 4 C py
133 -4.377629 5 C pz 249 -4.313719 9 C pz
Vector 64 Occ=0.000000D+00 E= 2.229177D-01
MO Center= -9.9D-01, -1.0D+00, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.485305 9 C py 401 7.374623 16 H s
275 -5.641655 10 N s 219 -5.101362 8 C py
43 -3.454800 2 N s 14 3.312565 1 O s
130 -3.109980 5 C s 246 -2.936073 9 C s
247 2.688587 9 C px 220 2.477980 8 C pz
Vector 65 Occ=0.000000D+00 E= 2.331541D-01
MO Center= -3.3D-01, 1.8D+00, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.361752 6 C s 133 -12.127222 5 C pz
131 -11.166646 5 C px 188 10.825468 7 C s
130 -10.768850 5 C s 101 -9.977452 4 C s
190 8.176508 7 C py 391 -8.113775 15 H s
162 -6.841774 6 C pz 160 -6.302103 6 C px
Vector 66 Occ=0.000000D+00 E= 2.414289D-01
MO Center= 5.8D-02, 8.1D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.441484 4 C px 218 -2.439069 8 C px
189 2.417572 7 C px 104 -2.295464 4 C pz
191 -2.281033 7 C pz 220 2.289750 8 C pz
131 -1.787872 5 C px 133 1.696962 5 C pz
44 -0.574328 2 N px 46 0.539288 2 N pz
Vector 67 Occ=0.000000D+00 E= 2.422318D-01
MO Center= 3.4D-01, 8.4D-01, 2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.005144 10 N s 391 7.444640 15 H s
132 -7.296391 5 C py 133 6.418297 5 C pz
248 -5.944602 9 C py 219 5.778110 8 C py
131 5.382188 5 C px 159 -5.135238 6 C s
103 4.935419 4 C py 304 -4.762217 11 O s
Vector 68 Occ=0.000000D+00 E= 2.473052D-01
MO Center= 1.5D-01, 6.7D-01, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 2.772591 9 C px 249 -2.623647 9 C pz
218 -2.297801 8 C px 220 2.108831 8 C pz
102 -1.922099 4 C px 104 1.822324 4 C pz
160 1.243514 6 C px 162 -1.077720 6 C pz
276 0.388717 10 N px 243 -0.336179 9 C px
Vector 69 Occ=0.000000D+00 E= 2.497569D-01
MO Center= 2.8D-01, 4.6D-01, 2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.017543 10 N s 159 -10.197260 6 C s
130 8.795438 5 C s 101 6.517479 4 C s
219 6.238339 8 C py 132 5.257150 5 C py
304 -4.797222 11 O s 220 -4.707574 8 C pz
188 -4.464760 7 C s 162 4.340320 6 C pz
Vector 70 Occ=0.000000D+00 E= 2.550429D-01
MO Center= 6.3D-01, -4.7D-01, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.323400 11 O s 343 -6.734309 13 O s
276 -5.098278 10 N px 278 -5.110404 10 N pz
401 -4.567175 16 H s 72 -3.447067 3 O s
188 3.434230 7 C s 277 -3.392170 10 N py
162 -2.861409 6 C pz 132 -2.698848 5 C py
Vector 71 Occ=0.000000D+00 E= 2.628308D-01
MO Center= 2.4D-01, 9.8D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.727050 10 N s 43 10.052612 2 N s
219 9.066998 8 C py 130 -8.549816 5 C s
188 6.504484 7 C s 101 -6.183232 4 C s
161 6.115221 6 C py 133 -6.062929 5 C pz
131 -5.925181 5 C px 14 -5.666551 1 O s
Vector 72 Occ=0.000000D+00 E= 2.648460D-01
MO Center= 4.2D-01, 1.0D+00, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.971346 8 C px 189 -5.619412 7 C px
220 -5.561264 8 C pz 102 5.448869 4 C px
104 -5.355070 4 C pz 191 5.361961 7 C pz
247 -4.993287 9 C px 249 4.775854 9 C pz
131 -4.687751 5 C px 160 4.626285 6 C px
Vector 73 Occ=0.000000D+00 E= 2.668258D-01
MO Center= 5.3D-02, 1.7D-01, 4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.815614 2 N s 104 7.792027 4 C pz
102 7.482072 4 C px 72 -6.185954 3 O s
275 6.157756 10 N s 248 -5.287468 9 C py
401 -4.291270 16 H s 101 -3.871493 4 C s
131 -3.393652 5 C px 191 -3.335442 7 C pz
Vector 74 Occ=0.000000D+00 E= 2.787269D-01
MO Center= -1.4D-01, -2.5D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.161068 4 C px 218 2.129357 8 C px
104 -1.736777 4 C pz 220 -1.734018 8 C pz
247 -1.499641 9 C px 249 1.195116 9 C pz
44 -1.034747 2 N px 276 -1.030255 10 N px
131 -1.015263 5 C px 46 0.927565 2 N pz
Vector 75 Occ=0.000000D+00 E= 2.801279D-01
MO Center= 7.9D-02, -2.4D-01, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 8.308424 8 C pz 249 -7.951471 9 C pz
218 7.566472 8 C px 247 -7.341646 9 C px
304 6.965483 11 O s 104 6.147504 4 C pz
275 -6.097303 10 N s 276 -5.668030 10 N px
278 -5.668129 10 N pz 159 5.444771 6 C s
Vector 76 Occ=0.000000D+00 E= 2.835499D-01
MO Center= -2.4D-01, 4.5D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.215936 5 C s 103 12.514381 4 C py
45 -10.024863 2 N py 14 8.912651 1 O s
275 -8.845497 10 N s 101 8.094165 4 C s
188 -8.059112 7 C s 248 -7.977608 9 C py
159 -7.588144 6 C s 43 -7.446500 2 N s
Vector 77 Occ=0.000000D+00 E= 2.907346D-01
MO Center= 1.3D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.442211 2 N s 133 -7.356089 5 C pz
131 -7.125631 5 C px 104 6.862447 4 C pz
102 6.347012 4 C px 72 -6.249642 3 O s
101 -5.989782 4 C s 159 5.588096 6 C s
130 -5.403242 5 C s 45 -4.472710 2 N py
Vector 78 Occ=0.000000D+00 E= 2.991501D-01
MO Center= -6.0D-01, 3.8D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.014248 11 O s 343 -5.650245 13 O s
276 -4.900573 10 N px 278 -4.914813 10 N pz
277 -3.133369 10 N py 190 -3.117481 7 C py
14 3.060265 1 O s 219 3.032504 8 C py
189 -2.934438 7 C px 130 -2.894563 5 C s
Vector 79 Occ=0.000000D+00 E= 3.076593D-01
MO Center= 2.7D-01, 2.4D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.791476 6 C s 130 -21.603939 5 C s
101 -17.250002 4 C s 43 16.842488 2 N s
188 16.531542 7 C s 275 -15.312154 10 N s
162 -15.042158 6 C pz 131 -14.591287 5 C px
133 -14.465324 5 C pz 160 -13.626462 6 C px
Vector 80 Occ=0.000000D+00 E= 3.097536D-01
MO Center= 1.4D-01, 1.1D+00, 4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.617571 5 C px 162 2.402418 6 C pz
102 -1.864164 4 C px 160 -1.859090 6 C px
133 -1.824140 5 C pz 247 1.721792 9 C px
249 -1.696969 9 C pz 104 1.479493 4 C pz
218 -1.437007 8 C px 191 -1.296567 7 C pz
Vector 81 Occ=0.000000D+00 E= 3.174747D-01
MO Center= 7.7D-01, -3.2D-01, 8.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 19.650671 10 N s 130 -14.381367 5 C s
219 12.154554 8 C py 162 -10.687862 6 C pz
188 10.119763 7 C s 160 -9.329220 6 C px
101 -9.111450 4 C s 304 -8.535290 11 O s
161 8.202109 6 C py 132 -7.324661 5 C py
Vector 82 Occ=0.000000D+00 E= 3.212312D-01
MO Center= -3.8D-01, 1.1D+00, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.134143 6 C s 130 -26.526270 5 C s
188 25.648633 7 C s 101 -20.135060 4 C s
133 -17.379299 5 C pz 131 -17.251151 5 C px
162 -16.521800 6 C pz 43 -15.041833 2 N s
160 -14.847751 6 C px 190 13.514098 7 C py
Vector 83 Occ=0.000000D+00 E= 3.270043D-01
MO Center= -3.1D-02, -3.4D-01, -3.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.901195 11 O px 189 -0.859702 7 C px
307 -0.852327 11 O pz 102 0.833045 4 C px
191 0.823370 7 C pz 104 -0.721471 4 C pz
15 -0.656147 1 O px 17 0.611461 1 O pz
160 0.526210 6 C px 344 -0.460201 13 O px
Vector 84 Occ=0.000000D+00 E= 3.379552D-01
MO Center= -3.8D-01, -8.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.597642 4 C px 104 -3.403443 4 C pz
218 -3.394074 8 C px 220 3.194789 8 C pz
189 1.784879 7 C px 191 -1.708390 7 C pz
133 1.673837 5 C pz 131 -1.509669 5 C px
44 -1.355643 2 N px 46 1.243526 2 N pz
Vector 85 Occ=0.000000D+00 E= 3.402237D-01
MO Center= -2.8D-01, 1.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.171730 5 C s 43 -13.102539 2 N s
101 12.670477 4 C s 159 -12.551125 6 C s
190 -10.736086 7 C py 188 -9.717179 7 C s
162 9.467269 6 C pz 160 8.733103 6 C px
131 6.726765 5 C px 133 6.716930 5 C pz
Vector 86 Occ=0.000000D+00 E= 3.449014D-01
MO Center= 1.4D-01, 7.2D-01, 9.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 46.942321 5 C s 159 -45.456760 6 C s
188 -39.797550 7 C s 101 35.646466 4 C s
162 30.807037 6 C pz 131 30.565932 5 C px
133 30.184069 5 C pz 160 27.272134 6 C px
132 24.566086 5 C py 161 -19.435586 6 C py
Vector 87 Occ=0.000000D+00 E= 3.583951D-01
MO Center= 7.7D-01, -2.8D-01, 8.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.210919 5 C s 159 -14.211226 6 C s
188 -13.089307 7 C s 101 12.522250 4 C s
162 10.669765 6 C pz 133 9.745567 5 C pz
131 9.592849 5 C px 160 9.625097 6 C px
190 -9.590334 7 C py 275 -7.756937 10 N s
Vector 88 Occ=0.000000D+00 E= 3.709895D-01
MO Center= -5.0D-01, -3.6D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.827173 7 C px 191 -2.480690 7 C pz
160 -2.021606 6 C px 162 1.979176 6 C pz
247 -1.416519 9 C px 131 1.323046 5 C px
220 1.253804 8 C pz 73 1.080906 3 O px
133 -1.076710 5 C pz 75 -1.050648 3 O pz
Vector 89 Occ=0.000000D+00 E= 3.719496D-01
MO Center= -8.2D-02, -4.1D-01, -2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.260425 5 C s 249 -7.015278 9 C pz
247 -6.529701 9 C px 43 -6.110216 2 N s
101 5.256656 4 C s 304 4.948623 11 O s
401 -4.896003 16 H s 278 -4.328363 10 N pz
276 -4.182647 10 N px 190 -3.607071 7 C py
Vector 90 Occ=0.000000D+00 E= 3.772571D-01
MO Center= 8.8D-02, -2.6D-02, 9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 7.907437 6 C pz 130 7.136614 5 C s
160 7.153875 6 C px 304 6.214607 11 O s
189 -5.776058 7 C px 191 -5.705983 7 C pz
343 -5.671673 13 O s 132 5.615005 5 C py
159 -5.485458 6 C s 277 -5.416080 10 N py
Vector 91 Occ=0.000000D+00 E= 3.809719D-01
MO Center= -3.6D-01, 3.7D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.124829 5 C s 159 -24.662628 6 C s
101 21.122567 4 C s 188 -18.416221 7 C s
131 16.638299 5 C px 133 16.228229 5 C pz
132 15.562776 5 C py 162 15.178256 6 C pz
160 13.417479 6 C px 190 -12.474831 7 C py
Vector 92 Occ=0.000000D+00 E= 3.888788D-01
MO Center= -6.8D-01, 1.8D-02, -7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 8.260494 9 C py 130 -5.928125 5 C s
401 5.769823 16 H s 247 4.916431 9 C px
249 4.427481 9 C pz 190 4.186765 7 C py
219 -4.052709 8 C py 400 4.063814 16 H s
155 -3.704525 6 C s 391 3.666624 15 H s
Vector 93 Occ=0.000000D+00 E= 3.933533D-01
MO Center= 8.9D-01, -1.3D-01, 9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.407565 6 C s 130 20.803138 5 C s
101 16.911433 4 C s 188 -16.269606 7 C s
133 15.423791 5 C pz 131 15.078605 5 C px
162 11.974534 6 C pz 190 -11.847503 7 C py
160 10.714699 6 C px 103 8.656827 4 C py
Vector 94 Occ=0.000000D+00 E= 3.962746D-01
MO Center= 4.4D-01, -1.5D-01, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.596622 10 N px 278 -2.546012 10 N pz
44 1.871621 2 N px 46 -1.768860 2 N pz
305 -1.526772 11 O px 307 1.433194 11 O pz
15 -1.242991 1 O px 17 1.165881 1 O pz
344 -0.976882 13 O px 189 -0.940757 7 C px
Vector 95 Occ=0.000000D+00 E= 4.015490D-01
MO Center= 9.3D-02, 6.5D-01, 3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.032405 6 C s 130 13.525113 5 C s
133 12.512525 5 C pz 101 11.833300 4 C s
131 11.772630 5 C px 190 -10.449121 7 C py
188 -9.896398 7 C s 162 8.095458 6 C pz
160 7.348042 6 C px 249 -7.160731 9 C pz
Vector 96 Occ=0.000000D+00 E= 4.073562D-01
MO Center= 1.1D-02, -9.7D-01, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.878058 8 C px 220 -6.458546 8 C pz
276 -5.316447 10 N px 278 4.993223 10 N pz
189 -3.634066 7 C px 191 3.433743 7 C pz
44 3.389482 2 N px 46 -3.159253 2 N pz
102 -2.371741 4 C px 104 2.191829 4 C pz
Vector 97 Occ=0.000000D+00 E= 4.082537D-01
MO Center= -2.0D-01, 6.3D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.377062 5 C s 159 -22.136332 6 C s
188 -17.990213 7 C s 103 16.924612 4 C py
133 16.401321 5 C pz 101 15.971475 4 C s
131 15.339540 5 C px 45 -12.007563 2 N py
162 10.831326 6 C pz 190 -10.188838 7 C py
Vector 98 Occ=0.000000D+00 E= 4.219189D-01
MO Center= 2.8D-01, 4.7D-01, 2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.694192 5 C s 277 -6.957935 10 N py
343 -6.707373 13 O s 159 -6.443410 6 C s
219 6.129726 8 C py 190 -6.049123 7 C py
45 -5.214172 2 N py 103 5.078546 4 C py
162 4.905362 6 C pz 275 4.877223 10 N s
Vector 99 Occ=0.000000D+00 E= 4.306813D-01
MO Center= 4.6D-02, 3.0D-01, 1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.019073 4 C px 104 -5.582073 4 C pz
189 -5.186478 7 C px 218 5.054446 8 C px
191 4.866866 7 C pz 220 -4.597065 8 C pz
44 -4.401933 2 N px 247 -4.318504 9 C px
46 4.165243 2 N pz 249 4.008059 9 C pz
Vector 100 Occ=0.000000D+00 E= 4.317906D-01
MO Center= 5.2D-01, -1.1D+00, 6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.056096 5 C s 159 -12.229842 6 C s
101 9.964048 4 C s 190 -8.476948 7 C py
188 -8.023222 7 C s 131 7.594550 5 C px
133 7.494849 5 C pz 162 7.157856 6 C pz
132 6.983383 5 C py 160 6.504779 6 C px
Vector 101 Occ=0.000000D+00 E= 4.403583D-01
MO Center= -1.9D-01, -3.1D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.744012 6 C s 103 -12.566437 4 C py
248 11.460318 9 C py 133 -11.330536 5 C pz
130 -11.054349 5 C s 131 -10.515094 5 C px
188 10.405021 7 C s 220 9.900911 8 C pz
101 -9.219686 4 C s 218 8.762104 8 C px
Vector 102 Occ=0.000000D+00 E= 4.480439D-01
MO Center= -1.9D-02, 6.4D-02, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.123271 5 C s 159 -20.045643 6 C s
190 -16.584632 7 C py 101 15.711308 4 C s
131 14.202893 5 C px 133 14.182234 5 C pz
162 14.105053 6 C pz 188 -14.120983 7 C s
160 12.721009 6 C px 103 11.199989 4 C py
Vector 103 Occ=0.000000D+00 E= 4.573169D-01
MO Center= 4.1D-01, -1.5D-01, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.034009 6 C s 130 -23.940972 5 C s
101 -20.051822 4 C s 188 19.936858 7 C s
132 -18.339090 5 C py 162 -17.087740 6 C pz
131 -15.942045 5 C px 133 -15.232069 5 C pz
160 -15.172155 6 C px 161 10.279167 6 C py
Vector 104 Occ=0.000000D+00 E= 4.616499D-01
MO Center= 5.9D-01, 1.0D+00, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 6.517848 7 C py 45 6.142476 2 N py
103 -5.549724 4 C py 372 -5.498444 14 O s
159 4.857333 6 C s 130 -4.461526 5 C s
132 4.375579 5 C py 14 -4.027095 1 O s
43 3.913946 2 N s 161 -3.880811 6 C py
Vector 105 Occ=0.000000D+00 E= 4.659881D-01
MO Center= -1.7D-01, -9.7D-01, -8.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.193979 10 N s 219 7.520135 8 C py
304 -7.195429 11 O s 277 -6.793329 10 N py
159 -6.149105 6 C s 213 5.550313 8 C s
343 -5.545193 13 O s 14 5.346161 1 O s
104 -5.329984 4 C pz 248 -5.294213 9 C py
Vector 106 Occ=0.000000D+00 E= 4.778393D-01
MO Center= -8.9D-01, 5.6D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.447695 6 C s 130 35.094712 5 C s
188 -29.618992 7 C s 133 27.393099 5 C pz
101 26.983512 4 C s 131 26.891041 5 C px
162 19.869866 6 C pz 160 17.676009 6 C px
190 -16.701329 7 C py 103 15.748853 4 C py
Vector 107 Occ=0.000000D+00 E= 4.974380D-01
MO Center= -5.4D-01, 1.9D-02, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.622049 2 N s 72 -8.213706 3 O s
159 -7.090819 6 C s 220 -7.054519 8 C pz
218 -6.163371 8 C px 249 6.081412 9 C pz
191 5.791511 7 C pz 278 5.586136 10 N pz
189 5.233970 7 C px 247 5.253948 9 C px
Vector 108 Occ=0.000000D+00 E= 5.043953D-01
MO Center= -1.3D-01, 2.3D-02, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.334042 2 N s 104 10.411457 4 C pz
219 -9.876777 8 C py 14 -9.367840 1 O s
102 9.386595 4 C px 248 8.310720 9 C py
46 -7.268687 2 N pz 44 -6.494814 2 N px
72 -6.361330 3 O s 249 -6.123883 9 C pz
Vector 109 Occ=0.000000D+00 E= 5.071362D-01
MO Center= -9.3D-02, -4.6D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.405643 5 C s 188 -23.093170 7 C s
159 -22.922090 6 C s 133 20.429083 5 C pz
101 19.903805 4 C s 131 19.744211 5 C px
162 15.072582 6 C pz 160 13.304579 6 C px
190 -11.005150 7 C py 161 -9.800821 6 C py
Vector 110 Occ=0.000000D+00 E= 5.116614D-01
MO Center= 8.7D-01, 2.7D-01, 9.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.063764 10 N s 219 10.521906 8 C py
248 -7.220269 9 C py 372 -6.481580 14 O s
43 -5.983442 2 N s 72 5.450196 3 O s
220 -4.837911 8 C pz 304 -4.251269 11 O s
133 4.053253 5 C pz 191 3.994101 7 C pz
Vector 111 Occ=0.000000D+00 E= 5.267205D-01
MO Center= -3.5D-01, 1.9D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.332800 6 C s 275 -16.805156 10 N s
130 -14.508276 5 C s 101 -12.082866 4 C s
43 11.847287 2 N s 188 11.601665 7 C s
133 -9.976255 5 C pz 343 10.025191 13 O s
131 -9.704536 5 C px 249 6.739351 9 C pz
Vector 112 Occ=0.000000D+00 E= 5.350779D-01
MO Center= 1.1D-01, -7.6D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 20.984872 10 N s 343 -11.129744 13 O s
43 -10.840053 2 N s 372 -10.090793 14 O s
219 9.063022 8 C py 304 -8.490397 11 O s
104 -7.930495 4 C pz 102 -7.104531 4 C px
322 7.090171 12 H s 242 6.397894 9 C s
Vector 113 Occ=0.000000D+00 E= 5.554508D-01
MO Center= 5.8D-01, 3.8D-01, 5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.458033 6 C s 275 -16.440698 10 N s
130 -14.878941 5 C s 101 -10.897953 4 C s
188 10.577046 7 C s 184 10.059503 7 C s
131 -9.723133 5 C px 103 -9.634521 4 C py
133 -9.619723 5 C pz 162 -8.858647 6 C pz
Vector 114 Occ=0.000000D+00 E= 5.669901D-01
MO Center= -2.6D-01, 6.0D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.378498 2 N s 275 -11.429291 10 N s
188 -9.286971 7 C s 242 8.515170 9 C s
126 -7.647111 5 C s 72 -7.213814 3 O s
130 7.226211 5 C s 343 6.859329 13 O s
104 6.197771 4 C pz 102 6.100224 4 C px
Vector 115 Occ=0.000000D+00 E= 5.832450D-01
MO Center= -4.4D-01, 4.6D-02, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.414614 2 N s 275 21.400160 10 N s
130 -18.360509 5 C s 14 -17.498157 1 O s
101 -11.285109 4 C s 304 -11.169572 11 O s
188 10.486722 7 C s 159 9.692138 6 C s
242 -9.588502 9 C s 133 -9.523536 5 C pz
Vector 116 Occ=0.000000D+00 E= 5.878986D-01
MO Center= -2.9D-01, 3.1D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.685998 3 O s 14 -8.282962 1 O s
45 8.065159 2 N py 155 5.650718 6 C s
130 -4.998001 5 C s 343 4.825768 13 O s
159 4.704712 6 C s 43 -4.438399 2 N s
188 3.875469 7 C s 103 -3.330166 4 C py
Vector 117 Occ=0.000000D+00 E= 5.980396D-01
MO Center= -6.9D-01, 2.8D-01, -7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.120599 3 O s 159 -17.111388 6 C s
45 16.052986 2 N py 188 -14.929103 7 C s
43 -14.560628 2 N s 133 13.672589 5 C pz
131 13.542755 5 C px 101 12.705837 4 C s
130 11.202776 5 C s 14 -10.268955 1 O s
Vector 118 Occ=0.000000D+00 E= 6.174989D-01
MO Center= 8.2D-01, -1.3D+00, 9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 29.716398 11 O s 343 -26.485136 13 O s
130 22.957682 5 C s 159 -22.096346 6 C s
278 -19.072337 10 N pz 101 18.946279 4 C s
276 -19.027638 10 N px 162 18.023057 6 C pz
190 -17.276155 7 C py 131 16.194451 5 C px
Vector 119 Occ=0.000000D+00 E= 6.257172D-01
MO Center= 1.8D-01, 4.5D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.746308 4 C px 104 -1.651819 4 C pz
218 1.492831 8 C px 220 -1.422371 8 C pz
249 1.260935 9 C pz 247 -1.218431 9 C px
131 -0.964726 5 C px 44 -0.740786 2 N px
46 0.700464 2 N pz 133 0.698134 5 C pz
Vector 120 Occ=0.000000D+00 E= 6.361696D-01
MO Center= -3.4D-01, -6.0D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 -2.310596 9 C px 102 2.181818 4 C px
249 2.052310 9 C pz 104 -1.951432 4 C pz
218 1.884173 8 C px 220 -1.682557 8 C pz
276 -1.180154 10 N px 44 -1.160970 2 N px
131 -1.152577 5 C px 133 1.098822 5 C pz
Vector 121 Occ=0.000000D+00 E= 6.390117D-01
MO Center= -6.3D-01, 8.7D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.713496 1 O s 45 -20.326155 2 N py
72 -15.241969 3 O s 304 -12.862952 11 O s
275 12.563558 10 N s 43 -10.663695 2 N s
249 10.137850 9 C pz 104 -9.099950 4 C pz
132 -9.139375 5 C py 219 8.972397 8 C py
Vector 122 Occ=0.000000D+00 E= 6.602684D-01
MO Center= -4.1D-01, -7.9D-03, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.122173 2 N s 97 -10.715828 4 C s
130 -10.734167 5 C s 159 9.915934 6 C s
45 -9.356313 2 N py 101 -9.069929 4 C s
132 -8.571781 5 C py 72 -8.464899 3 O s
275 -7.883082 10 N s 188 7.831111 7 C s
Vector 123 Occ=0.000000D+00 E= 6.616704D-01
MO Center= -2.5D-01, 1.4D+00, -4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.100280 2 N s 155 9.638072 6 C s
104 8.379633 4 C pz 102 7.775632 4 C px
126 -6.805007 5 C s 97 -5.984813 4 C s
249 -5.299552 9 C pz 275 4.885684 10 N s
247 -4.754494 9 C px 72 -4.212829 3 O s
Vector 124 Occ=0.000000D+00 E= 6.647726D-01
MO Center= -2.5D-01, 1.6D+00, -4.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.986301 5 C px 133 -0.892407 5 C pz
127 -0.812087 5 C px 44 0.751017 2 N px
129 0.742682 5 C pz 46 -0.712714 2 N pz
104 0.674476 4 C pz 102 -0.614652 4 C px
100 0.481120 4 C pz 98 -0.467261 4 C px
Vector 125 Occ=0.000000D+00 E= 6.735702D-01
MO Center= 7.3D-01, -5.9D-02, 9.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.596704 10 N s 155 9.691715 6 C s
184 -8.948838 7 C s 213 -8.403270 8 C s
304 -7.328283 11 O s 219 6.610528 8 C py
220 -4.852551 8 C pz 218 -4.506218 8 C px
322 3.966389 12 H s 277 3.927449 10 N py
Vector 126 Occ=0.000000D+00 E= 6.739374D-01
MO Center= 6.7D-01, 3.2D-01, 4.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.981725 6 C s 130 -4.315307 5 C s
304 -4.173784 11 O s 275 3.623233 10 N s
184 -3.498111 7 C s 276 3.044504 10 N px
101 -2.746932 4 C s 343 2.590156 13 O s
213 -2.534642 8 C s 278 2.498359 10 N pz
Vector 127 Occ=0.000000D+00 E= 6.740804D-01
MO Center= 5.5D-01, 7.1D-01, 5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.731901 5 C s 159 -5.942084 6 C s
322 5.512726 12 H s 343 -5.491871 13 O s
45 -5.234014 2 N py 101 4.261316 4 C s
103 4.216835 4 C py 14 3.967118 1 O s
275 3.679582 10 N s 72 -3.492570 3 O s
Vector 128 Occ=0.000000D+00 E= 7.128514D-01
MO Center= 7.5D-01, 5.8D-01, 7.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.230970 7 C s 213 -11.655974 8 C s
159 -9.285208 6 C s 188 -8.359551 7 C s
130 7.881229 5 C s 133 7.895562 5 C pz
131 7.472927 5 C px 101 7.325470 4 C s
43 -5.709759 2 N s 126 -5.597498 5 C s
Vector 129 Occ=0.000000D+00 E= 7.215295D-01
MO Center= 4.9D-01, 6.0D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.774066 2 N px 46 -0.746045 2 N pz
131 0.712598 5 C px 98 -0.704219 4 C px
100 0.639617 4 C pz 218 0.604623 8 C px
133 -0.593161 5 C pz 156 0.592121 6 C px
162 0.570773 6 C pz 160 -0.564748 6 C px
Vector 130 Occ=0.000000D+00 E= 7.291864D-01
MO Center= 6.4D-01, 1.0D+00, 5.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -23.354299 6 C s 130 23.185349 5 C s
101 17.562173 4 C s 188 -17.391443 7 C s
162 15.490901 6 C pz 160 13.908276 6 C px
131 12.982266 5 C px 133 12.663026 5 C pz
190 -12.270925 7 C py 132 12.077756 5 C py
Vector 131 Occ=0.000000D+00 E= 7.345812D-01
MO Center= 3.0D-01, 3.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.271737 8 C px 216 -1.151811 8 C pz
276 -0.855560 10 N px 185 -0.837288 7 C px
278 0.783383 10 N pz 187 0.762359 7 C pz
127 0.739421 5 C px 129 -0.716269 5 C pz
133 0.671342 5 C pz 131 -0.643758 5 C px
Vector 132 Occ=0.000000D+00 E= 7.486763D-01
MO Center= -2.1D-01, 3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -15.426931 4 C s 43 14.161804 2 N s
155 -11.927394 6 C s 242 10.910986 9 C s
126 10.684293 5 C s 213 -9.613323 8 C s
184 8.165357 7 C s 275 7.828842 10 N s
14 -5.598046 1 O s 130 -5.119586 5 C s
Vector 133 Occ=0.000000D+00 E= 7.564537D-01
MO Center= -1.3D-01, 1.1D+00, -2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.210861 4 C px 100 -1.154368 4 C pz
243 -0.843492 9 C px 245 0.798100 9 C pz
185 0.716746 7 C px 44 -0.690907 2 N px
187 -0.687597 7 C pz 46 0.672811 2 N pz
156 -0.632854 6 C px 189 -0.625875 7 C px
Vector 134 Occ=0.000000D+00 E= 7.734581D-01
MO Center= 2.6D-01, 3.4D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.124983 6 C s 130 17.199461 5 C s
101 13.655661 4 C s 133 13.555876 5 C pz
131 12.813820 5 C px 188 -12.563008 7 C s
103 11.055407 4 C py 190 -10.938015 7 C py
248 -9.873444 9 C py 162 9.224171 6 C pz
Vector 135 Occ=0.000000D+00 E= 7.887346D-01
MO Center= 3.0D-01, -2.5D-02, 3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.815788 7 C s 372 -10.349767 14 O s
322 9.868341 12 H s 43 6.180592 2 N s
97 -5.153725 4 C s 104 5.085313 4 C pz
14 -4.825658 1 O s 102 4.419598 4 C px
126 4.162398 5 C s 213 3.998170 8 C s
Vector 136 Occ=0.000000D+00 E= 7.912123D-01
MO Center= -2.6D-01, 1.3D+00, -4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.043727 5 C s 132 11.991790 5 C py
97 -10.702699 4 C s 322 -8.565528 12 H s
130 6.916470 5 C s 162 6.440257 6 C pz
159 -6.030444 6 C s 390 -6.051517 15 H s
43 5.949313 2 N s 160 5.745678 6 C px
Vector 137 Occ=0.000000D+00 E= 7.991009D-01
MO Center= 1.9D-01, 8.3D-01, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.546669 6 C pz 131 1.502206 5 C px
160 -1.436157 6 C px 156 1.363793 6 C px
185 -1.344894 7 C px 133 -1.268458 5 C pz
187 1.272589 7 C pz 158 -1.249679 6 C pz
189 1.220029 7 C px 127 -1.172560 5 C px
Vector 138 Occ=0.000000D+00 E= 8.056163D-01
MO Center= 1.1D-01, 7.5D-01, 3.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.768054 10 N px 184 -0.649804 7 C s
97 -0.632767 4 C s 156 0.565084 6 C px
247 0.548557 9 C px 189 0.509802 7 C px
213 0.508336 8 C s 158 -0.491113 6 C pz
162 0.478799 6 C pz 218 -0.480598 8 C px
Vector 139 Occ=0.000000D+00 E= 8.073065D-01
MO Center= -1.9D-02, 4.9D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.541169 7 C s 97 12.863977 4 C s
213 -12.087452 8 C s 155 -9.772705 6 C s
43 -8.646246 2 N s 275 8.375504 10 N s
343 -6.237280 13 O s 249 -6.176897 9 C pz
247 -5.463353 9 C px 271 -4.777716 10 N s
Vector 140 Occ=0.000000D+00 E= 8.488121D-01
MO Center= 6.6D-02, -4.3D-02, 7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.988052 7 C s 126 -6.960889 5 C s
155 -6.565959 6 C s 39 -6.219906 2 N s
275 -6.174277 10 N s 271 6.090083 10 N s
130 5.636582 5 C s 97 4.647640 4 C s
188 -4.346562 7 C s 248 -3.768076 9 C py
Vector 141 Occ=0.000000D+00 E= 8.552621D-01
MO Center= -5.6D-01, 9.8D-02, -6.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 16.261224 8 C s 39 8.764015 2 N s
130 8.079018 5 C s 275 -7.376003 10 N s
372 6.389813 14 O s 322 -6.223003 12 H s
101 5.758406 4 C s 242 -4.920085 9 C s
184 -4.811464 7 C s 162 4.693676 6 C pz
Vector 142 Occ=0.000000D+00 E= 8.608754D-01
MO Center= 2.9D-01, -5.5D-01, 3.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.645592 4 C s 271 9.274371 10 N s
43 -6.580021 2 N s 155 5.786477 6 C s
130 4.835693 5 C s 242 -4.743791 9 C s
244 -4.662576 9 C py 343 -4.049139 13 O s
39 3.833449 2 N s 101 3.664525 4 C s
Vector 143 Occ=0.000000D+00 E= 8.854069D-01
MO Center= 1.6D-01, 1.6D+00, 3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.714997 5 C s 155 -10.608617 6 C s
97 7.972168 4 C s 213 7.388631 8 C s
322 -6.601065 12 H s 242 -5.108672 9 C s
158 4.661638 6 C pz 43 -4.474325 2 N s
156 4.357344 6 C px 127 3.951388 5 C px
Vector 144 Occ=0.000000D+00 E= 8.895524D-01
MO Center= 7.3D-01, 2.7D-01, 7.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.773990 8 C px 220 -1.716602 8 C pz
189 -1.602832 7 C px 191 1.495307 7 C pz
276 -1.462019 10 N px 278 1.421872 10 N pz
160 0.940448 6 C px 162 -0.782984 6 C pz
127 0.736062 5 C px 133 0.640101 5 C pz
Vector 145 Occ=0.000000D+00 E= 8.932110D-01
MO Center= 1.2D-01, 3.4D-01, 8.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.185437 6 C s 126 -14.626652 5 C s
184 -13.852190 7 C s 242 9.705799 9 C s
213 5.923551 8 C s 215 4.920303 8 C py
185 4.283734 7 C px 187 4.159209 7 C pz
128 3.997616 5 C py 186 3.995105 7 C py
Vector 146 Occ=0.000000D+00 E= 8.987337D-01
MO Center= -1.7D-01, 4.8D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.042781 4 C px 104 -1.012145 4 C pz
44 -0.888369 2 N px 46 0.861285 2 N pz
40 0.656845 2 N px 42 -0.635285 2 N pz
158 -0.510736 6 C pz 214 0.511491 8 C px
127 -0.502276 5 C px 156 0.500937 6 C px
Vector 147 Occ=0.000000D+00 E= 9.187498D-01
MO Center= 6.3D-01, 2.2D-02, 6.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.865127 8 C pz 214 0.808011 8 C px
272 -0.582283 10 N px 187 0.576451 7 C pz
185 -0.569915 7 C px 274 0.564903 10 N pz
112 0.494123 4 C dxy 115 -0.448105 4 C dyz
327 -0.447270 12 H px 329 0.422741 12 H pz
Vector 148 Occ=0.000000D+00 E= 9.239796D-01
MO Center= -2.0D-02, 2.2D-01, -3.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.416720 9 C s 97 -18.855165 4 C s
213 -18.255825 8 C s 155 -17.877600 6 C s
126 15.121026 5 C s 184 13.079245 7 C s
271 6.644087 10 N s 244 4.970426 9 C py
304 -4.831468 11 O s 39 4.296586 2 N s
Vector 149 Occ=0.000000D+00 E= 9.446465D-01
MO Center= 3.0D-01, -6.2D-01, 3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.031354 8 C px 220 -1.888185 8 C pz
276 -1.597554 10 N px 278 1.578614 10 N pz
272 1.126471 10 N px 274 -1.115498 10 N pz
189 -0.891717 7 C px 249 0.877208 9 C pz
191 0.852411 7 C pz 247 -0.758864 9 C px
Vector 150 Occ=0.000000D+00 E= 9.472671D-01
MO Center= -5.4D-02, 7.2D-01, -1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.480394 5 C s 97 -10.843252 4 C s
99 -10.268412 4 C py 130 8.642775 5 C s
159 -7.733513 6 C s 184 7.331553 7 C s
128 -6.777951 5 C py 101 6.560732 4 C s
188 -6.518295 7 C s 131 5.973636 5 C px
Vector 151 Occ=0.000000D+00 E= 9.673836D-01
MO Center= -6.6D-01, 6.5D-01, -7.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.738566 4 C px 44 1.653598 2 N px
104 1.584416 4 C pz 46 -1.523073 2 N pz
40 -1.208572 2 N px 42 1.124027 2 N pz
218 0.974979 8 C px 276 -0.939269 10 N px
220 -0.931235 8 C pz 278 0.914949 10 N pz
Vector 152 Occ=0.000000D+00 E= 9.688598D-01
MO Center= -1.7D-01, 5.1D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.434324 9 C s 213 -13.661938 8 C s
99 11.855588 4 C py 186 -9.640329 7 C py
184 8.425287 7 C s 215 -8.174369 8 C py
97 -6.772274 4 C s 244 5.905509 9 C py
129 4.368875 5 C pz 127 4.272877 5 C px
Vector 153 Occ=0.000000D+00 E= 9.812187D-01
MO Center= 5.4D-02, -3.6D-01, 9.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.766120 8 C px 220 -1.631550 8 C pz
102 -1.458392 4 C px 276 -1.408568 10 N px
104 1.399460 4 C pz 278 1.296645 10 N pz
44 1.227848 2 N px 46 -1.180987 2 N pz
272 0.984082 10 N px 274 -0.926572 10 N pz
Vector 154 Occ=0.000000D+00 E= 1.005777D+00
MO Center= -3.2D-01, 3.4D-01, -3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -8.970637 9 C s 213 8.864297 8 C s
43 6.873896 2 N s 372 -6.200706 14 O s
184 6.005094 7 C s 72 -5.492082 3 O s
130 4.941526 5 C s 248 -4.733643 9 C py
187 4.294221 7 C pz 185 4.227630 7 C px
Vector 155 Occ=0.000000D+00 E= 1.029234D+00
MO Center= 6.8D-01, -3.8D-01, 7.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
186 -12.679918 7 C py 155 11.543606 6 C s
275 8.334105 10 N s 215 -7.627415 8 C py
242 -7.134215 9 C s 97 7.050715 4 C s
214 -6.581620 8 C px 216 -6.253326 8 C pz
157 -6.012774 6 C py 128 5.578301 5 C py
Vector 156 Occ=0.000000D+00 E= 1.034180D+00
MO Center= 3.8D-01, 3.9D-01, 3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.581094 4 C s 39 6.212488 2 N s
275 5.270727 10 N s 155 -4.655606 6 C s
100 3.553986 4 C pz 190 3.463573 7 C py
186 3.340011 7 C py 98 3.261305 4 C px
159 2.916506 6 C s 219 -2.895662 8 C py
Vector 157 Occ=0.000000D+00 E= 1.049679D+00
MO Center= 1.9D-01, -3.1D-01, 2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.438370 8 C s 271 -8.806359 10 N s
155 -8.586993 6 C s 186 7.285832 7 C py
130 7.054336 5 C s 372 6.753399 14 O s
39 -6.437912 2 N s 97 6.093654 4 C s
159 -5.917948 6 C s 188 -5.865275 7 C s
Vector 158 Occ=0.000000D+00 E= 1.063351D+00
MO Center= -2.0D-01, 2.2D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.867004 8 C s 97 -7.835387 4 C s
43 -5.941071 2 N s 39 5.618965 2 N s
271 -5.595290 10 N s 372 -4.375949 14 O s
186 4.117111 7 C py 128 -3.664522 5 C py
275 3.367683 10 N s 14 3.082155 1 O s
Vector 159 Occ=0.000000D+00 E= 1.109799D+00
MO Center= 1.5D-02, -3.5D-01, 4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.490320 9 C px 98 -1.280933 4 C px
245 -1.110421 9 C pz 100 0.898383 4 C pz
129 -0.572113 5 C pz 216 0.531875 8 C pz
249 0.521908 9 C pz 405 -0.481628 16 H px
227 0.465568 8 C dxx 112 0.447239 4 C dxy
Vector 160 Occ=0.000000D+00 E= 1.112978D+00
MO Center= 2.8D-01, 3.3D-01, 2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.437817 8 C s 184 -8.715918 7 C s
155 6.826286 6 C s 187 5.298061 7 C pz
185 4.719540 7 C px 99 3.704635 4 C py
245 -3.583240 9 C pz 243 -3.343376 9 C px
215 3.290138 8 C py 126 -3.154912 5 C s
Vector 161 Occ=0.000000D+00 E= 1.134526D+00
MO Center= -4.0D-01, 6.1D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.084681 5 C px 129 -0.997232 5 C pz
214 0.714878 8 C px 216 -0.682788 8 C pz
98 -0.661872 4 C px 100 0.503680 4 C pz
115 0.500274 4 C dyz 112 -0.493428 4 C dxy
395 -0.491230 15 H px 397 0.460909 15 H pz
Vector 162 Occ=0.000000D+00 E= 1.144469D+00
MO Center= -4.7D-02, 2.2D-01, -7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.074883 5 C s 155 -13.141628 6 C s
97 -8.193035 4 C s 213 -7.846513 8 C s
100 -7.666534 4 C pz 98 -7.277589 4 C px
184 6.819893 7 C s 43 -5.635077 2 N s
242 5.428145 9 C s 39 -4.881248 2 N s
Vector 163 Occ=0.000000D+00 E= 1.158609D+00
MO Center= 2.3D-01, -3.8D-01, 2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.909667 4 C px 243 -0.842605 9 C px
245 0.677244 9 C pz 405 0.631347 16 H px
199 0.627387 7 C dxy 202 -0.614122 7 C dyz
301 0.604004 11 O px 407 -0.597407 16 H pz
100 -0.587517 4 C pz 303 -0.562606 11 O pz
Vector 164 Occ=0.000000D+00 E= 1.165737D+00
MO Center= 8.8D-01, -8.8D-01, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -16.660805 9 C s 155 16.347536 6 C s
184 -14.383674 7 C s 215 13.766822 8 C py
126 -10.812667 5 C s 97 10.619341 4 C s
213 8.628825 8 C s 244 -8.349552 9 C py
187 6.455688 7 C pz 372 -6.279246 14 O s
Vector 165 Occ=0.000000D+00 E= 1.173428D+00
MO Center= 3.3D-01, -6.9D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.708392 10 N s 184 16.467865 7 C s
155 -14.820454 6 C s 159 13.607126 6 C s
242 13.322970 9 C s 215 -11.952891 8 C py
275 -10.145543 10 N s 130 -10.060468 5 C s
97 -9.412223 4 C s 126 8.986233 5 C s
Vector 166 Occ=0.000000D+00 E= 1.176740D+00
MO Center= -3.9D-01, -8.1D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.760837 13 O px 342 -0.643496 13 O pz
11 0.605673 1 O px 69 -0.568532 3 O px
271 -0.571093 10 N s 13 -0.545362 1 O pz
301 -0.523506 11 O px 71 0.508977 3 O pz
54 -0.503306 2 N dxy 344 -0.502129 13 O px
Vector 167 Occ=0.000000D+00 E= 1.185196D+00
MO Center= -8.2D-01, -2.1D-02, -8.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.637938 3 O px 71 0.610847 3 O pz
11 0.601215 1 O px 13 -0.553398 1 O pz
256 -0.508708 9 C dxx 261 0.509059 9 C dzz
73 0.446207 3 O px 340 -0.443661 13 O px
15 -0.439637 1 O px 199 0.425721 7 C dxy
Vector 168 Occ=0.000000D+00 E= 1.187323D+00
MO Center= 7.7D-02, 2.4D-01, 5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -16.114415 5 C s 39 15.352727 2 N s
155 13.179611 6 C s 242 -9.783656 9 C s
100 8.831078 4 C pz 98 8.194063 4 C px
213 7.959734 8 C s 129 -6.767642 5 C pz
127 -5.995323 5 C px 368 -4.378352 14 O s
Vector 169 Occ=0.000000D+00 E= 1.197232D+00
MO Center= -1.5D+00, 5.0D-01, -1.7D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.541679 6 C s 130 14.010551 5 C s
188 -12.590233 7 C s 101 11.127817 4 C s
133 11.091806 5 C pz 131 10.876300 5 C px
43 -8.965136 2 N s 162 8.070161 6 C pz
72 7.639974 3 O s 160 7.181968 6 C px
Vector 170 Occ=0.000000D+00 E= 1.205559D+00
MO Center= -5.6D-01, -6.6D-01, -5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.063801 8 C px 220 -1.046382 8 C pz
247 -0.934650 9 C px 249 0.914276 9 C pz
340 -0.815511 13 O px 276 -0.776614 10 N px
342 0.760398 13 O pz 278 0.718689 10 N pz
344 0.708191 13 O px 257 -0.697242 9 C dxy
Vector 171 Occ=0.000000D+00 E= 1.217757D+00
MO Center= -1.7D+00, 8.5D-01, -1.9D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.679073 2 N px 46 -1.583829 2 N pz
11 1.127544 1 O px 15 -1.091214 1 O px
13 -1.064518 1 O pz 17 1.032411 1 O pz
73 -0.833265 3 O px 69 0.813171 3 O px
75 0.774804 3 O pz 71 -0.769977 3 O pz
Vector 172 Occ=0.000000D+00 E= 1.218197D+00
MO Center= -6.2D-02, 2.1D-01, -8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.701680 4 C s 155 11.176389 6 C s
159 10.356251 6 C s 126 -9.265513 5 C s
130 -8.898476 5 C s 133 -7.797514 5 C pz
184 -7.677716 7 C s 131 -7.445094 5 C px
101 -7.123590 4 C s 188 7.139844 7 C s
Vector 173 Occ=0.000000D+00 E= 1.221549D+00
MO Center= 1.1D+00, -1.6D+00, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.494469 10 N px 278 -1.394166 10 N pz
301 1.128909 11 O px 303 -1.051871 11 O pz
305 -1.001574 11 O px 307 0.923838 11 O pz
340 0.828905 13 O px 344 -0.797388 13 O px
342 -0.776243 13 O pz 346 0.749985 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.241065D+00
MO Center= 5.2D-01, -3.4D-01, 5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.402825 4 C s 213 9.228864 8 C s
242 -8.617527 9 C s 126 -8.420316 5 C s
275 8.021230 10 N s 343 -7.571391 13 O s
100 6.022083 4 C pz 98 5.925855 4 C px
128 5.490294 5 C py 188 5.443620 7 C s
Vector 175 Occ=0.000000D+00 E= 1.253019D+00
MO Center= -5.6D-02, -5.0D-01, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.612300 9 C s 72 10.810769 3 O s
43 -10.725884 2 N s 275 9.907088 10 N s
97 -9.290900 4 C s 155 -7.739568 6 C s
126 7.690213 5 C s 343 -7.710683 13 O s
100 -5.956806 4 C pz 45 5.888989 2 N py
Vector 176 Occ=0.000000D+00 E= 1.260599D+00
MO Center= -9.2D-02, -6.6D-01, -3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.008120 9 C s 97 -16.240365 4 C s
155 -12.003957 6 C s 126 11.214874 5 C s
213 -8.556513 8 C s 343 7.837609 13 O s
100 -7.765852 4 C pz 244 7.559429 9 C py
304 -7.249122 11 O s 98 -7.152468 4 C px
Vector 177 Occ=0.000000D+00 E= 1.262437D+00
MO Center= 1.6D+00, 6.0D-01, 1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.224779 7 C px 191 -2.147791 7 C pz
218 -1.890414 8 C px 220 1.829827 8 C pz
369 1.521953 14 O px 371 -1.419405 14 O pz
373 -1.225228 14 O px 375 1.166512 14 O pz
102 -1.106968 4 C px 247 1.019307 9 C px
Vector 178 Occ=0.000000D+00 E= 1.270159D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.233588 8 C s 155 15.146921 6 C s
242 -13.988133 9 C s 184 -13.811771 7 C s
215 8.972220 8 C py 126 -7.595868 5 C s
159 -6.716463 6 C s 97 6.429283 4 C s
130 6.370677 5 C s 244 -6.326045 9 C py
Vector 179 Occ=0.000000D+00 E= 1.277364D+00
MO Center= -4.6D-01, 6.8D-01, -5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.206322 4 C px 104 -1.139003 4 C pz
141 -0.910625 5 C dxy 44 -0.878173 2 N px
98 -0.862244 4 C px 100 0.828270 4 C pz
46 0.817592 2 N pz 144 0.819380 5 C dyz
40 0.793566 2 N px 247 -0.783711 9 C px
Vector 180 Occ=0.000000D+00 E= 1.282148D+00
MO Center= -5.6D-01, -7.7D-02, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.498802 1 O s 304 -13.588206 11 O s
43 -12.770715 2 N s 343 8.525326 13 O s
45 -7.628557 2 N py 39 -7.557766 2 N s
155 -7.533533 6 C s 97 6.746937 4 C s
276 6.548014 10 N px 278 6.562255 10 N pz
Vector 181 Occ=0.000000D+00 E= 1.296967D+00
MO Center= 6.5D-02, 1.8D-01, 5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.484002 8 C s 184 -8.877000 7 C s
159 8.404931 6 C s 186 7.569923 7 C py
130 -6.827515 5 C s 14 -6.471669 1 O s
155 -6.265400 6 C s 245 -6.296725 9 C pz
243 -5.970727 9 C px 242 -5.878231 9 C s
Vector 182 Occ=0.000000D+00 E= 1.306795D+00
MO Center= -1.9D-01, 4.1D-01, -2.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.417332 9 C s 126 -8.665132 5 C s
72 -7.391397 3 O s 155 -6.770659 6 C s
184 -5.933382 7 C s 43 5.554605 2 N s
99 5.051068 4 C py 130 4.976645 5 C s
45 -4.516072 2 N py 343 -4.535216 13 O s
Vector 183 Occ=0.000000D+00 E= 1.318231D+00
MO Center= 1.2D-01, -3.9D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.884170 8 C px 220 -1.794327 8 C pz
189 -1.458095 7 C px 247 -1.447638 9 C px
102 1.426677 4 C px 191 1.392429 7 C pz
249 1.366825 9 C pz 104 -1.344314 4 C pz
214 -1.210600 8 C px 216 1.152239 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.322780D+00
MO Center= 4.0D-02, 3.7D-01, 8.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.603366 9 C s 130 8.835014 5 C s
97 -8.576230 4 C s 14 7.335235 1 O s
72 -7.117210 3 O s 159 -6.992056 6 C s
45 -6.785947 2 N py 244 6.814777 9 C py
213 -6.606404 8 C s 343 -5.796547 13 O s
Vector 185 Occ=0.000000D+00 E= 1.338339D+00
MO Center= 1.7D-02, -4.3D-01, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.152984 9 C s 275 -17.314386 10 N s
97 -14.492473 4 C s 304 11.022300 11 O s
184 10.341482 7 C s 244 9.997009 9 C py
14 9.740131 1 O s 43 -9.151053 2 N s
99 8.637654 4 C py 271 -8.323299 10 N s
Vector 186 Occ=0.000000D+00 E= 1.346728D+00
MO Center= 2.2D-01, -4.2D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 9.659406 13 O s 242 9.176787 9 C s
43 -8.273991 2 N s 275 -8.051524 10 N s
215 -5.930506 8 C py 213 -5.177442 8 C s
184 5.074547 7 C s 10 -5.015700 1 O s
368 5.011708 14 O s 278 4.628438 10 N pz
Vector 187 Occ=0.000000D+00 E= 1.357368D+00
MO Center= 1.3D-01, -5.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.242787 2 N s 130 -14.129181 5 C s
184 13.861790 7 C s 159 13.087198 6 C s
304 -12.572370 11 O s 343 12.273493 13 O s
101 -11.353009 4 C s 242 -11.256217 9 C s
72 -10.953757 3 O s 131 -10.676785 5 C px
Vector 188 Occ=0.000000D+00 E= 1.383500D+00
MO Center= -1.6D-01, -3.0D-01, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.409254 3 O s 14 -8.413452 1 O s
45 7.316055 2 N py 97 6.902205 4 C s
159 -6.455247 6 C s 244 -5.878127 9 C py
99 -5.072153 4 C py 242 -4.958615 9 C s
101 4.612266 4 C s 271 4.599893 10 N s
Vector 189 Occ=0.000000D+00 E= 1.394304D+00
MO Center= 2.2D-01, 7.9D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.066552 6 C dxx 174 -1.068000 6 C dzz
261 -0.797965 9 C dzz 257 -0.788277 9 C dxy
256 0.761404 9 C dxx 127 0.725129 5 C px
140 0.678847 5 C dxx 227 0.648210 8 C dxx
129 -0.639940 5 C pz 145 -0.636764 5 C dzz
Vector 190 Occ=0.000000D+00 E= 1.401968D+00
MO Center= 6.6D-01, -9.1D-02, 7.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.863506 10 N s 304 -11.332569 11 O s
130 -11.215834 5 C s 188 8.959053 7 C s
101 -8.691204 4 C s 213 -7.739663 8 C s
45 -7.617236 2 N py 219 7.568636 8 C py
159 7.230779 6 C s 99 6.950139 4 C py
Vector 191 Occ=0.000000D+00 E= 1.411216D+00
MO Center= -1.3D-01, -4.5D-01, -9.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.492769 10 N s 339 6.405543 13 O s
343 -6.329177 13 O s 97 -5.994423 4 C s
213 -5.624550 8 C s 242 4.789168 9 C s
68 3.852290 3 O s 159 -3.373311 6 C s
271 -3.365074 10 N s 72 -3.230629 3 O s
Vector 192 Occ=0.000000D+00 E= 1.416263D+00
MO Center= -1.5D-01, 7.7D-01, -2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.399728 6 C s 242 -9.135933 9 C s
159 8.418669 6 C s 43 7.415195 2 N s
99 -7.268998 4 C py 130 -6.843719 5 C s
126 -6.796946 5 C s 72 -6.723571 3 O s
101 -6.442168 4 C s 133 -6.299732 5 C pz
Vector 193 Occ=0.000000D+00 E= 1.426591D+00
MO Center= -1.5D-01, -2.3D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.479175 11 O s 14 11.408014 1 O s
343 -10.977984 13 O s 155 -8.667259 6 C s
300 -8.535842 11 O s 45 -7.858502 2 N py
10 -6.807277 1 O s 72 -6.105416 3 O s
339 6.124118 13 O s 276 -5.783447 10 N px
Vector 194 Occ=0.000000D+00 E= 1.432492D+00
MO Center= 5.3D-02, 9.0D-01, -3.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.434110 6 C dxy 173 -1.400848 6 C dyz
156 -1.222637 6 C px 158 1.135558 6 C pz
185 1.066939 7 C px 187 -0.965026 7 C pz
141 -0.944412 5 C dxy 144 0.793187 5 C dyz
260 0.769950 9 C dyz 127 0.730424 5 C px
Vector 195 Occ=0.000000D+00 E= 1.435425D+00
MO Center= -2.4D-01, 1.4D-01, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.602101 2 N s 184 10.821614 7 C s
304 8.982600 11 O s 159 8.694500 6 C s
104 7.806065 4 C pz 72 -7.495507 3 O s
68 7.256790 3 O s 14 -7.164581 1 O s
130 -7.196153 5 C s 242 -7.169868 9 C s
Vector 196 Occ=0.000000D+00 E= 1.451424D+00
MO Center= -8.5D-01, -6.8D-04, -9.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.015872 3 O s 45 8.502598 2 N py
343 -8.268667 13 O s 126 -7.609053 5 C s
159 -7.174454 6 C s 68 -6.983551 3 O s
43 -6.764206 2 N s 275 6.434775 10 N s
184 6.310538 7 C s 101 6.277155 4 C s
Vector 197 Occ=0.000000D+00 E= 1.461994D+00
MO Center= -4.1D-01, 1.1D-01, -4.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.224223 9 C s 213 10.653488 8 C s
275 -9.671700 10 N s 14 -9.514953 1 O s
184 -8.603716 7 C s 304 7.795615 11 O s
10 7.750233 1 O s 45 7.221853 2 N py
126 -6.774189 5 C s 43 6.588162 2 N s
Vector 198 Occ=0.000000D+00 E= 1.464274D+00
MO Center= 1.3D-01, 7.3D-02, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.264420 4 C dxy 115 -1.253725 4 C dyz
199 1.208871 7 C dxy 202 -1.124924 7 C dyz
231 -0.838367 8 C dyz 228 0.788711 8 C dxy
242 0.747123 9 C s 232 -0.668770 8 C dzz
213 0.605858 8 C s 140 0.601018 5 C dxx
Vector 199 Occ=0.000000D+00 E= 1.480909D+00
MO Center= -2.6D-01, 5.6D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.170318 6 C s 213 6.401210 8 C s
368 -5.675661 14 O s 216 -4.341021 8 C pz
130 -4.288202 5 C s 159 4.283655 6 C s
214 -3.978895 8 C px 188 3.692760 7 C s
275 -3.542708 10 N s 97 -3.520274 4 C s
Vector 200 Occ=0.000000D+00 E= 1.499392D+00
MO Center= 1.1D-01, -3.4D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.246612 8 C dxy 231 -1.079294 8 C dyz
141 -0.859152 5 C dxy 144 0.766922 5 C dyz
111 -0.592564 4 C dxx 116 0.560630 4 C dzz
257 -0.540920 9 C dxy 260 0.539476 9 C dyz
272 0.526552 10 N px 232 0.510621 8 C dzz
Vector 201 Occ=0.000000D+00 E= 1.502865D+00
MO Center= 7.9D-02, -1.3D-01, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.493897 4 C py 215 -9.584700 8 C py
126 -9.310057 5 C s 214 -9.342100 8 C px
216 -9.009508 8 C pz 184 8.962054 7 C s
245 -8.959079 9 C pz 186 -8.210194 7 C py
155 7.895610 6 C s 243 -7.840899 9 C px
Vector 202 Occ=0.000000D+00 E= 1.531337D+00
MO Center= 2.6D-01, 3.2D-01, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 21.602856 4 C s 213 -19.611379 8 C s
126 -12.499217 5 C s 184 11.334269 7 C s
300 -6.177023 11 O s 343 -6.187801 13 O s
304 5.277156 11 O s 72 5.043692 3 O s
128 4.967914 5 C py 278 -4.533456 10 N pz
Vector 203 Occ=0.000000D+00 E= 1.536701D+00
MO Center= 3.8D-01, 9.2D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.735904 9 C s 99 13.793335 4 C py
159 7.081997 6 C s 244 6.965667 9 C py
130 -6.747627 5 C s 126 -6.613781 5 C s
127 6.392188 5 C px 129 6.328831 5 C pz
128 4.976709 5 C py 155 -4.662183 6 C s
Vector 204 Occ=0.000000D+00 E= 1.550230D+00
MO Center= 2.0D-01, 1.7D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 27.023871 9 C s 213 -20.291737 8 C s
97 -17.821879 4 C s 216 10.117482 8 C pz
214 9.833942 8 C px 155 8.371489 6 C s
243 7.472068 9 C px 245 7.343973 9 C pz
184 -7.197069 7 C s 244 6.356187 9 C py
Vector 205 Occ=0.000000D+00 E= 1.553371D+00
MO Center= 7.6D-02, 1.0D+00, -1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 14.317560 4 C py 97 -10.638098 4 C s
242 10.175390 9 C s 215 -9.941975 8 C py
244 9.638463 9 C py 186 -8.776582 7 C py
245 -8.268333 9 C pz 155 7.644140 6 C s
184 -6.896617 7 C s 243 -6.893828 9 C px
Vector 206 Occ=0.000000D+00 E= 1.577133D+00
MO Center= 5.7D-01, -5.4D-02, 6.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.782935 9 C s 213 -14.046703 8 C s
126 -11.392209 5 C s 216 10.262333 8 C pz
271 -9.874899 10 N s 214 9.250833 8 C px
300 7.703521 11 O s 99 6.492355 4 C py
273 -5.985503 10 N py 368 5.460192 14 O s
Vector 207 Occ=0.000000D+00 E= 1.599565D+00
MO Center= 9.1D-01, 4.2D-01, 9.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.775143 4 C s 126 -13.149667 5 C s
184 11.746263 7 C s 242 -9.634507 9 C s
215 -8.470357 8 C py 186 -8.364399 7 C py
99 8.308845 4 C py 128 7.431240 5 C py
368 6.496120 14 O s 322 -6.123093 12 H s
Vector 208 Occ=0.000000D+00 E= 1.618993D+00
MO Center= 1.3D-01, 5.9D-01, 6.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.322789 8 C s 97 18.876009 4 C s
184 -13.416523 7 C s 242 -12.870903 9 C s
215 8.192786 8 C py 186 7.744608 7 C py
244 -7.635181 9 C py 39 -6.420337 2 N s
99 -5.814734 4 C py 155 5.781349 6 C s
Vector 209 Occ=0.000000D+00 E= 1.620573D+00
MO Center= -5.7D-01, 1.8D-01, -6.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.416437 9 C dxy 213 1.331256 8 C s
260 -1.304582 9 C dyz 97 0.998314 4 C s
111 -0.979439 4 C dxx 156 -0.864065 6 C px
184 -0.861801 7 C s 185 0.839213 7 C px
116 0.831991 4 C dzz 141 -0.825107 5 C dxy
Vector 210 Occ=0.000000D+00 E= 1.632516D+00
MO Center= -5.0D-02, -9.0D-01, 3.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.681820 4 C dyz 141 0.660234 5 C dxy
144 -0.662326 5 C dyz 112 0.653326 4 C dxy
261 0.526122 9 C dzz 256 -0.509530 9 C dxx
358 0.500236 13 O dzz 353 -0.481297 13 O dxx
318 0.446149 11 O dyz 315 -0.441915 11 O dxy
Vector 211 Occ=0.000000D+00 E= 1.643863D+00
MO Center= -1.3D+00, 1.7D-01, -1.4D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.676888 4 C dxy 115 -0.632873 4 C dyz
28 0.540874 1 O dyz 83 -0.535077 3 O dxy
25 -0.497265 1 O dxy 86 0.438682 3 O dyz
24 -0.433850 1 O dxx 140 0.387804 5 C dxx
29 0.384941 1 O dzz 315 -0.377126 11 O dxy
Vector 212 Occ=0.000000D+00 E= 1.652106D+00
MO Center= 1.6D-01, 1.1D+00, 7.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.232580 6 C s 184 -15.234520 7 C s
126 -14.718330 5 C s 97 10.301219 4 C s
159 -8.382065 6 C s 130 7.321804 5 C s
101 6.363377 4 C s 190 -5.942037 7 C py
103 5.405609 4 C py 133 5.257891 5 C pz
Vector 213 Occ=0.000000D+00 E= 1.662043D+00
MO Center= -2.2D-02, -1.3D-01, -1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 24.123837 9 C s 213 -21.736481 8 C s
184 20.674681 7 C s 97 -17.810925 4 C s
155 -16.390294 6 C s 126 13.977954 5 C s
275 6.943207 10 N s 100 -4.559953 4 C pz
215 -4.538694 8 C py 43 4.439136 2 N s
Vector 214 Occ=0.000000D+00 E= 1.687152D+00
MO Center= -1.3D-01, 3.7D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.057086 5 C s 155 -16.247591 6 C s
242 9.727546 9 C s 216 8.898578 8 C pz
214 8.476002 8 C px 213 -8.186344 8 C s
245 7.498817 9 C pz 243 6.982659 9 C px
99 -6.239680 4 C py 186 6.195650 7 C py
Vector 215 Occ=0.000000D+00 E= 1.723560D+00
MO Center= -7.6D-01, 3.8D-01, -8.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.724030 2 N s 271 -6.306678 10 N s
100 5.107774 4 C pz 98 5.011716 4 C px
128 4.310483 5 C py 390 -3.721552 15 H s
215 -3.376879 8 C py 132 3.154806 5 C py
42 2.786020 2 N pz 104 2.799395 4 C pz
Vector 216 Occ=0.000000D+00 E= 1.729108D+00
MO Center= 4.2D-01, -5.0D-01, 5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.207555 4 C dxy 199 -1.200579 7 C dxy
115 -1.160336 4 C dyz 202 1.121786 7 C dyz
232 0.981496 8 C dzz 227 -0.965124 8 C dxx
144 -0.958041 5 C dyz 141 0.876344 5 C dxy
170 -0.875699 6 C dxy 174 -0.841156 6 C dzz
Vector 217 Occ=0.000000D+00 E= 1.755604D+00
MO Center= 3.6D-03, 5.1D-01, -4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.297000 7 C s 215 -6.862280 8 C py
159 5.770154 6 C s 128 5.330726 5 C py
99 5.045827 4 C py 133 -5.045779 5 C pz
186 -4.787950 7 C py 130 -4.666264 5 C s
131 -4.673456 5 C px 188 4.536311 7 C s
Vector 218 Occ=0.000000D+00 E= 1.769224D+00
MO Center= -1.1D-01, 4.4D-01, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.551299 8 C s 242 -4.703349 9 C s
159 4.496468 6 C s 130 -4.278771 5 C s
39 -3.868267 2 N s 184 -3.750195 7 C s
188 3.736913 7 C s 216 -3.335606 8 C pz
214 -3.000758 8 C px 101 -2.861091 4 C s
Vector 219 Occ=0.000000D+00 E= 1.770254D+00
MO Center= 5.4D-01, -4.9D-01, 6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.184737 9 C s 271 7.499732 10 N s
339 -5.491230 13 O s 215 4.822473 8 C py
300 3.888731 11 O s 274 -3.733762 10 N pz
272 -3.675758 10 N px 372 -2.922789 14 O s
39 2.865654 2 N s 214 2.792335 8 C px
Vector 220 Occ=0.000000D+00 E= 1.823564D+00
MO Center= -1.2D+00, 3.4D-01, -1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.157149 4 C dzz 111 1.126491 4 C dxx
257 -1.080889 9 C dxy 260 1.062963 9 C dyz
40 0.909599 2 N px 42 -0.845020 2 N pz
228 0.749518 8 C dxy 231 -0.675285 8 C dyz
141 0.631180 5 C dxy 53 0.602170 2 N dxx
Vector 221 Occ=0.000000D+00 E= 1.841517D+00
MO Center= 5.5D-01, -3.9D-01, 6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 1.325700 8 C dyz 228 -1.311958 8 C dxy
199 -1.264884 7 C dxy 112 1.215900 4 C dxy
202 1.218527 7 C dyz 115 -1.194182 4 C dyz
257 0.822184 9 C dxy 144 -0.804536 5 C dyz
141 0.753861 5 C dxy 261 0.751497 9 C dzz
Vector 222 Occ=0.000000D+00 E= 1.865308D+00
MO Center= -1.9D-01, 4.7D-01, -2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.098574 4 C s 271 -5.012828 10 N s
213 4.668301 8 C s 39 -4.521521 2 N s
389 3.787075 15 H s 186 3.666197 7 C py
273 -3.647573 10 N py 42 -3.627510 2 N pz
40 -3.278293 2 N px 99 -3.009747 4 C py
Vector 223 Occ=0.000000D+00 E= 1.895192D+00
MO Center= -1.7D-01, -2.1D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.576743 7 C s 130 5.162771 5 C s
215 -5.107963 8 C py 159 -4.590545 6 C s
242 4.142560 9 C s 271 -4.072718 10 N s
273 -4.025130 10 N py 101 3.954136 4 C s
188 -3.901508 7 C s 131 3.068285 5 C px
Vector 224 Occ=0.000000D+00 E= 1.916438D+00
MO Center= -3.8D-01, 1.5D-01, -4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.249038 2 N s 100 6.377619 4 C pz
216 6.024364 8 C pz 98 5.691249 4 C px
273 -5.684904 10 N py 271 -5.616525 10 N s
126 -5.262079 5 C s 214 5.210907 8 C px
186 5.140044 7 C py 215 -5.041388 8 C py
Vector 225 Occ=0.000000D+00 E= 1.973909D+00
MO Center= 2.4D-01, 1.1D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 9.159317 8 C py 186 8.708664 7 C py
99 -6.287702 4 C py 214 4.865365 8 C px
97 -4.472624 4 C s 128 -4.483730 5 C py
130 4.439532 5 C s 216 4.294229 8 C pz
158 -4.132625 6 C pz 274 -4.006156 10 N pz
Vector 226 Occ=0.000000D+00 E= 1.994420D+00
MO Center= -1.1D+00, 1.0D-01, -1.2D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.420291 10 N s 99 6.804002 4 C py
41 -5.863550 2 N py 126 -5.142647 5 C s
39 4.358845 2 N s 68 -4.341116 3 O s
213 -3.762063 8 C s 186 -3.628466 7 C py
273 3.530475 10 N py 216 -3.502064 8 C pz
Vector 227 Occ=0.000000D+00 E= 2.020185D+00
MO Center= -1.1D+00, -8.5D-02, -1.1D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.492343 2 N s 242 -10.626850 9 C s
271 6.509349 10 N s 43 -4.936447 2 N s
216 -4.790319 8 C pz 214 -4.693714 8 C px
155 4.219469 6 C s 41 4.162553 2 N py
99 -3.959922 4 C py 186 -3.961911 7 C py
Vector 228 Occ=0.000000D+00 E= 2.037640D+00
MO Center= 5.0D-01, -1.5D-01, 5.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 17.856492 9 C s 99 8.612400 4 C py
97 -6.059470 4 C s 213 -6.022266 8 C s
216 6.041181 8 C pz 214 5.477462 8 C px
244 5.310476 9 C py 273 -4.643976 10 N py
41 -4.545055 2 N py 322 -3.677834 12 H s
Vector 229 Occ=0.000000D+00 E= 2.053714D+00
MO Center= -2.0D-01, -3.6D-01, -1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.676943 10 N s 39 -12.291285 2 N s
242 10.740711 9 C s 213 -7.673353 8 C s
215 6.198033 8 C py 100 -5.930198 4 C pz
98 -5.584138 4 C px 245 4.713497 9 C pz
243 4.506168 9 C px 275 -3.770093 10 N s
Vector 230 Occ=0.000000D+00 E= 2.058837D+00
MO Center= 1.6D+00, -6.0D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 1.225085 14 O dxy 386 -1.200980 14 O dyz
199 -0.919740 7 C dxy 202 0.850165 7 C dyz
369 -0.645300 14 O px 371 0.641406 14 O pz
271 -0.608925 10 N s 272 0.589231 10 N px
327 0.582773 12 H px 242 -0.559440 9 C s
Vector 231 Occ=0.000000D+00 E= 2.073927D+00
MO Center= -3.9D-02, -4.0D-01, -5.1D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.313295 9 C s 271 -11.857957 10 N s
39 11.660562 2 N s 97 -8.141358 4 C s
99 6.267843 4 C py 244 5.845779 9 C py
216 5.557813 8 C pz 215 -4.877555 8 C py
214 4.778750 8 C px 159 4.051514 6 C s
Vector 232 Occ=0.000000D+00 E= 2.085038D+00
MO Center= 1.6D+00, -4.6D-03, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.948461 7 C dxx 203 -0.923515 7 C dzz
387 -0.867964 14 O dzz 382 0.824987 14 O dxx
276 -0.708700 10 N px 218 0.669522 8 C px
228 0.641342 8 C dxy 278 0.635355 10 N pz
231 -0.631807 8 C dyz 220 -0.604086 8 C pz
Vector 233 Occ=0.000000D+00 E= 2.121774D+00
MO Center= -6.1D-01, 2.7D-01, -6.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.889489 10 N s 215 6.538049 8 C py
213 4.556987 8 C s 242 -4.329862 9 C s
184 -4.245584 7 C s 99 -3.411203 4 C py
273 2.777346 10 N py 126 2.702385 5 C s
187 2.707303 7 C pz 185 2.629403 7 C px
Vector 234 Occ=0.000000D+00 E= 2.163915D+00
MO Center= 1.9D-01, 6.4D-02, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.115318 10 N s 184 -4.348887 7 C s
209 -4.335337 8 C s 201 4.278028 7 C dyy
238 4.093681 9 C s 114 -3.931338 4 C dyy
130 3.749123 5 C s 144 3.367832 5 C dyz
141 3.179206 5 C dxy 258 2.987446 9 C dxz
Vector 235 Occ=0.000000D+00 E= 2.186877D+00
MO Center= -2.6D-01, 6.6D-01, -3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.152679 9 C s 39 -4.972741 2 N s
99 4.270964 4 C py 271 3.558020 10 N s
130 -3.400814 5 C s 155 -3.403672 6 C s
201 2.834767 7 C dyy 129 2.728976 5 C pz
159 2.736909 6 C s 100 -2.640886 4 C pz
Vector 236 Occ=0.000000D+00 E= 2.210667D+00
MO Center= -1.7D+00, 4.2D-01, -1.9D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.046712 1 O dxy 83 -1.043218 3 O dxy
86 0.994176 3 O dyz 28 -0.968547 1 O dyz
58 0.920095 2 N dzz 53 -0.915441 2 N dxx
102 0.677192 4 C px 44 -0.648096 2 N px
40 0.630318 2 N px 104 -0.632533 4 C pz
Vector 237 Occ=0.000000D+00 E= 2.236627D+00
MO Center= 8.8D-01, -1.1D+00, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.215377 10 N dxy 228 1.209326 8 C dxy
231 -1.068820 8 C dyz 289 -1.071129 10 N dyz
198 0.883599 7 C dxx 203 -0.816546 7 C dzz
314 -0.627045 11 O dxx 290 0.598527 10 N dzz
260 0.561709 9 C dyz 257 -0.557818 9 C dxy
Vector 238 Occ=0.000000D+00 E= 2.245987D+00
MO Center= 1.2D+00, -5.3D-01, 1.3D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.774533 10 N s 215 4.973017 8 C py
372 -4.385190 14 O s 213 -3.083635 8 C s
322 2.974685 12 H s 321 -2.873226 12 H s
185 2.345619 7 C px 187 2.349263 7 C pz
242 2.324516 9 C s 245 2.242937 9 C pz
Vector 239 Occ=0.000000D+00 E= 2.295923D+00
MO Center= -3.1D-01, 3.6D-01, -3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.778780 16 H s 113 7.103635 4 C dxz
259 -6.732455 9 C dyy 257 -5.807284 9 C dxy
43 5.405669 2 N s 260 -5.056571 9 C dyz
184 -4.936690 7 C s 116 4.869666 4 C dzz
242 4.543919 9 C s 97 -4.405573 4 C s
Vector 240 Occ=0.000000D+00 E= 2.351295D+00
MO Center= -2.9D-01, -8.4D-01, -2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.237825 2 N dxy 57 -1.177175 2 N dyz
354 0.861247 13 O dxy 357 -0.850516 13 O dyz
285 0.832478 10 N dxx 289 -0.809424 10 N dyz
290 -0.772809 10 N dzz 286 0.705134 10 N dxy
86 -0.641668 3 O dyz 83 0.612816 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.372745D+00
MO Center= 2.5D-02, 3.2D-01, -4.3D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.269257 2 N s 271 -5.289769 10 N s
231 -3.811855 8 C dyz 399 3.242274 16 H s
200 -3.136239 7 C dxz 228 -3.148475 8 C dxy
230 2.935436 8 C dyy 273 -2.799958 10 N py
126 -2.599409 5 C s 257 -2.514344 9 C dxy
Vector 242 Occ=0.000000D+00 E= 2.396819D+00
MO Center= -5.6D-01, -3.0D-01, -5.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.474706 2 N dxy 57 -1.380565 2 N dyz
112 -1.040536 4 C dxy 115 0.982327 4 C dyz
199 0.809095 7 C dxy 202 -0.796237 7 C dyz
285 -0.794592 10 N dxx 290 0.760872 10 N dzz
25 0.719857 1 O dxy 354 -0.702744 13 O dxy
Vector 243 Occ=0.000000D+00 E= 2.440276D+00
MO Center= 1.2D+00, -7.0D-01, 1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.792406 10 N s 368 -4.892542 14 O s
184 4.415685 7 C s 39 4.098799 2 N s
275 3.742821 10 N s 288 -3.567866 10 N dyy
242 -3.495544 9 C s 304 -3.497647 11 O s
155 3.418435 6 C s 230 3.413844 8 C dyy
Vector 244 Occ=0.000000D+00 E= 2.482136D+00
MO Center= -2.9D-02, 2.5D-01, -5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.297078 14 O s 39 -5.323337 2 N s
43 -3.480637 2 N s 122 3.202603 5 C s
186 3.097975 7 C py 114 -2.994493 4 C dyy
200 -2.965586 7 C dxz 230 2.936677 8 C dyy
216 2.888996 8 C pz 214 2.792868 8 C px
Vector 245 Occ=0.000000D+00 E= 2.552105D+00
MO Center= 1.2D+00, -8.5D-02, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.914207 11 O s 213 3.357246 8 C s
231 3.246225 8 C dyz 372 -3.165903 14 O s
228 3.071630 8 C dxy 39 2.929294 2 N s
321 -2.689049 12 H s 130 -2.665742 5 C s
260 2.594100 9 C dyz 215 2.531374 8 C py
Vector 246 Occ=0.000000D+00 E= 2.606445D+00
MO Center= 9.2D-01, -2.8D-01, 1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 9.835237 14 O s 271 4.461196 10 N s
39 4.111161 2 N s 321 -4.014869 12 H s
97 3.546401 4 C s 244 -3.399284 9 C py
300 -3.126827 11 O s 201 -3.100127 7 C dyy
180 -2.882599 7 C s 187 -2.388789 7 C pz
Vector 247 Occ=0.000000D+00 E= 2.618563D+00
MO Center= 3.4D-01, -3.3D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 7.750646 14 O s 300 5.191198 11 O s
275 4.779355 10 N s 10 4.352936 1 O s
39 -3.446300 2 N s 155 -3.133129 6 C s
201 -2.957776 7 C dyy 271 -2.895480 10 N s
180 -2.735884 7 C s 339 2.742011 13 O s
Vector 248 Occ=0.000000D+00 E= 2.641247D+00
MO Center= -1.0D+00, 6.1D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.996177 2 N s 68 -6.111561 3 O s
10 -5.685960 1 O s 43 -5.280505 2 N s
300 4.551213 11 O s 271 -3.529160 10 N s
70 -3.039093 3 O py 275 2.950203 10 N s
12 2.869726 1 O py 242 2.466573 9 C s
Vector 249 Occ=0.000000D+00 E= 2.664111D+00
MO Center= 3.2D-01, -1.6D+00, 5.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 8.205081 13 O s 273 4.691077 10 N py
242 -4.623352 9 C s 216 -4.382965 8 C pz
214 -4.151161 8 C px 341 3.662419 13 O py
272 3.346765 10 N px 300 -3.132192 11 O s
322 3.141608 12 H s 274 3.115897 10 N pz
Vector 250 Occ=0.000000D+00 E= 2.669966D+00
MO Center= -9.4D-01, 8.6D-02, -1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.622179 2 N py 68 7.420499 3 O s
10 -6.558535 1 O s 99 -6.570081 4 C py
242 -4.342503 9 C s 215 3.973857 8 C py
275 3.448736 10 N s 130 -3.369733 5 C s
300 3.297563 11 O s 372 -2.971504 14 O s
Vector 251 Occ=0.000000D+00 E= 2.724808D+00
MO Center= -4.9D-02, -6.4D-01, 9.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.463439 9 C s 339 -7.084695 13 O s
300 6.478858 11 O s 184 -5.905353 7 C s
214 5.642134 8 C px 216 5.554212 8 C pz
272 -5.319022 10 N px 274 -5.309375 10 N pz
215 4.687599 8 C py 41 -4.237813 2 N py
Vector 252 Occ=0.000000D+00 E= 2.740901D+00
MO Center= 1.4D-01, 5.9D-01, 9.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.483755 9 C px 210 0.476739 8 C px
181 0.453664 7 C px 94 0.440026 4 C px
183 -0.428970 7 C pz 212 -0.419580 8 C pz
235 -0.407894 9 C px 96 -0.402208 4 C pz
206 -0.402012 8 C px 241 -0.403408 9 C pz
Vector 253 Occ=0.000000D+00 E= 2.760018D+00
MO Center= -1.9D-01, 4.6D-01, -2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.407603 10 N s 41 -4.044887 2 N py
115 -3.973206 4 C dyz 112 -3.788678 4 C dxy
68 -3.637262 3 O s 399 3.495325 16 H s
10 2.910654 1 O s 130 -2.780292 5 C s
343 -2.677518 13 O s 188 2.624262 7 C s
Vector 254 Occ=0.000000D+00 E= 2.841303D+00
MO Center= -1.6D+00, 3.8D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.457675 2 N s 39 4.955536 2 N s
213 4.533432 8 C s 126 -4.077408 5 C s
114 -3.703691 4 C dyy 14 -3.560957 1 O s
72 -3.415876 3 O s 155 3.360722 6 C s
245 -3.116905 9 C pz 271 -3.050302 10 N s
Vector 255 Occ=0.000000D+00 E= 2.877107D+00
MO Center= 1.2D+00, -1.2D+00, 1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 8.665319 14 O s 271 -7.679412 10 N s
242 5.176293 9 C s 275 -4.957426 10 N s
155 -4.896270 6 C s 184 3.818109 7 C s
321 -3.806350 12 H s 186 3.609793 7 C py
304 3.615610 11 O s 97 -3.416033 4 C s
Vector 256 Occ=0.000000D+00 E= 2.879577D+00
MO Center= 4.1D-01, -1.9D-01, 4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.320148 9 C s 322 2.785108 12 H s
399 -2.613947 16 H s 126 -2.574356 5 C s
259 2.435875 9 C dyy 159 2.360421 6 C s
257 2.328762 9 C dxy 115 2.304040 4 C dyz
229 -2.281453 8 C dxz 228 2.211885 8 C dxy
Vector 257 Occ=0.000000D+00 E= 2.953227D+00
MO Center= -1.7D-01, 1.5D-01, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.891242 4 C px 210 -0.876314 8 C px
96 -0.839658 4 C pz 212 0.825064 8 C pz
90 -0.631879 4 C px 206 0.617788 8 C px
92 0.594640 4 C pz 208 -0.580811 8 C pz
44 0.377371 2 N px 123 0.377200 5 C px
Vector 258 Occ=0.000000D+00 E= 2.953973D+00
MO Center= -1.5D-01, 1.4D+00, -2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.982922 5 C px 125 -0.925002 5 C pz
119 -0.725623 5 C px 121 0.682991 5 C pz
112 -0.570748 4 C dxy 115 0.530242 4 C dyz
181 -0.455825 7 C px 94 -0.434092 4 C px
183 0.429944 7 C pz 96 0.407353 4 C pz
Vector 259 Occ=0.000000D+00 E= 2.982481D+00
MO Center= 5.6D-01, 3.0D-01, 5.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.965002 7 C px 183 -0.912154 7 C pz
239 -0.703177 9 C px 177 -0.680096 7 C px
241 0.658596 9 C pz 179 0.640767 7 C pz
235 0.492768 9 C px 237 -0.463866 9 C pz
227 -0.426164 8 C dxx 232 0.415432 8 C dzz
Vector 260 Occ=0.000000D+00 E= 2.993607D+00
MO Center= 2.3D-01, 6.7D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.806135 6 C px 154 -0.758078 6 C pz
239 0.657129 9 C px 210 -0.636708 8 C px
241 -0.618380 9 C pz 148 -0.597325 6 C px
212 0.597347 8 C pz 150 0.562245 6 C pz
94 -0.467286 4 C px 235 -0.458961 9 C px
Vector 261 Occ=0.000000D+00 E= 3.030805D+00
MO Center= 1.6D+00, -4.1D-02, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.509781 10 N s 322 -3.347192 12 H s
184 2.893906 7 C s 300 -2.690782 11 O s
368 2.449291 14 O s 159 -2.271861 6 C s
219 2.282049 8 C py 321 2.009169 12 H s
339 1.798767 13 O s 220 -1.647498 8 C pz
Vector 262 Occ=0.000000D+00 E= 3.134133D+00
MO Center= -3.7D-01, 9.6D-01, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.445431 8 C s 126 5.341035 5 C s
389 4.942756 15 H s 215 4.309152 8 C py
242 -4.269088 9 C s 244 -4.163316 9 C py
399 -4.149631 16 H s 128 -3.941889 5 C py
343 3.760711 13 O s 14 -3.334817 1 O s
Vector 263 Occ=0.000000D+00 E= 3.166409D+00
MO Center= 2.2D-01, 6.0D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 3.725103 2 N py 72 3.743462 3 O s
213 2.781864 8 C s 242 -2.778100 9 C s
14 -2.212839 1 O s 343 -1.981218 13 O s
249 -1.943120 9 C pz 278 -1.763693 10 N pz
276 -1.747625 10 N px 43 -1.726256 2 N s
Vector 264 Occ=0.000000D+00 E= 3.200606D+00
MO Center= 8.2D-02, 6.7D-01, 2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.597581 9 C dxy 260 -0.585425 9 C dyz
181 0.553208 7 C px 152 -0.547343 6 C px
218 -0.533685 8 C px 102 -0.522801 4 C px
183 -0.522650 7 C pz 154 0.517702 6 C pz
123 0.506042 5 C px 220 0.501709 8 C pz
Vector 265 Occ=0.000000D+00 E= 3.216659D+00
MO Center= 1.1D-01, 6.1D-01, 6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.550085 4 C dxy 109 -0.519598 4 C dyz
193 0.506278 7 C dxy 196 -0.470389 7 C dyz
112 -0.464551 4 C dxy 115 0.428080 4 C dyz
255 -0.409155 9 C dzz 250 0.383743 9 C dxx
221 -0.374421 8 C dxx 226 0.362913 8 C dzz
Vector 266 Occ=0.000000D+00 E= 3.264221D+00
MO Center= 2.6D-01, 8.9D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.551002 6 C px 154 -0.511233 6 C pz
98 -0.402990 4 C px 164 0.397968 6 C dxy
167 -0.392996 6 C dyz 254 0.394730 9 C dyz
148 -0.387481 6 C px 135 0.380810 5 C dxy
170 -0.360975 6 C dxy 150 0.359028 6 C pz
Vector 267 Occ=0.000000D+00 E= 3.266560D+00
MO Center= -3.7D-01, 3.1D-01, -4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.474017 9 C s 213 -6.592748 8 C s
126 6.233158 5 C s 97 -5.858494 4 C s
43 5.401879 2 N s 184 5.300357 7 C s
72 -3.752141 3 O s 343 -3.454373 13 O s
244 3.404154 9 C py 215 -3.082130 8 C py
Vector 268 Occ=0.000000D+00 E= 3.317943D+00
MO Center= 6.8D-01, -1.2D+00, 8.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.919557 10 N s 304 -8.076270 11 O s
300 7.064780 11 O s 213 5.603968 8 C s
72 4.776846 3 O s 159 -4.664706 6 C s
339 4.459024 13 O s 368 -3.833817 14 O s
68 -3.807230 3 O s 242 -3.486571 9 C s
Vector 269 Occ=0.000000D+00 E= 3.360608D+00
MO Center= -1.8D-01, -3.1D-02, -1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.506266 2 N s 242 -9.997110 9 C s
14 -7.066740 1 O s 343 6.543631 13 O s
213 6.151975 8 C s 368 -5.755721 14 O s
97 5.491053 4 C s 10 4.683215 1 O s
68 4.660096 3 O s 339 -4.663011 13 O s
Vector 270 Occ=0.000000D+00 E= 3.383233D+00
MO Center= -1.4D+00, 7.8D-01, -1.6D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.512748 1 O s 72 -10.116686 3 O s
10 -10.008033 1 O s 45 -8.796045 2 N py
68 8.038551 3 O s 242 -4.035897 9 C s
213 3.988323 8 C s 368 -3.794412 14 O s
99 -2.897426 4 C py 126 2.811254 5 C s
Vector 271 Occ=0.000000D+00 E= 3.394203D+00
MO Center= 1.1D+00, -1.1D+00, 1.3D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.220805 11 O s 300 -12.102136 11 O s
343 -9.921503 13 O s 339 7.152708 13 O s
278 -7.053699 10 N pz 276 -6.973814 10 N px
14 -5.576430 1 O s 72 5.358067 3 O s
368 -5.318168 14 O s 45 5.153435 2 N py
Vector 272 Occ=0.000000D+00 E= 3.412295D+00
MO Center= -5.4D-01, -3.3D-01, -5.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.882755 3 O s 43 7.732058 2 N s
343 -7.272861 13 O s 68 6.258712 3 O s
339 5.557890 13 O s 275 4.715758 10 N s
97 4.432842 4 C s 368 4.085800 14 O s
188 3.466819 7 C s 45 -2.871995 2 N py
Vector 273 Occ=0.000000D+00 E= 3.422968D+00
MO Center= -2.1D-01, 1.8D-01, -2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.358862 9 C s 343 7.155139 13 O s
159 6.629646 6 C s 339 -6.336826 13 O s
130 -6.128133 5 C s 275 -5.757016 10 N s
101 -4.349583 4 C s 190 3.536570 7 C py
131 -3.480467 5 C px 133 -3.497663 5 C pz
Vector 274 Occ=0.000000D+00 E= 3.437834D+00
MO Center= -5.0D-02, 5.6D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.608110 9 C s 130 3.827917 5 C s
39 -3.607483 2 N s 159 -3.526181 6 C s
133 3.428547 5 C pz 131 3.280834 5 C px
188 -3.229512 7 C s 97 -3.111785 4 C s
101 2.841719 4 C s 343 2.760122 13 O s
Vector 275 Occ=0.000000D+00 E= 3.441553D+00
MO Center= -1.6D-01, 6.8D-01, -2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.734961 4 C dxy 251 0.738333 9 C dxy
254 -0.732789 9 C dyz 135 0.603833 5 C dxy
115 -0.599998 4 C dyz 260 0.539309 9 C dyz
257 -0.532057 9 C dxy 138 -0.510052 5 C dyz
106 -0.496326 4 C dxy 140 0.458410 5 C dxx
Vector 276 Occ=0.000000D+00 E= 3.461428D+00
MO Center= -1.0D-01, 7.0D-01, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.318405 4 C s 43 -4.532583 2 N s
126 -4.335020 5 C s 242 -3.945087 9 C s
159 -3.830077 6 C s 130 3.603820 5 C s
72 3.260623 3 O s 93 -3.215895 4 C s
389 -3.078762 15 H s 101 2.993130 4 C s
Vector 277 Occ=0.000000D+00 E= 3.475296D+00
MO Center= 3.1D-01, 8.7D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.781538 7 C dxy 196 -0.734342 7 C dyz
199 -0.661076 7 C dxy 202 0.613035 7 C dyz
167 0.523653 6 C dyz 164 -0.516716 6 C dxy
214 -0.479600 8 C px 243 0.479529 9 C px
216 0.451982 8 C pz 245 -0.441754 9 C pz
Vector 278 Occ=0.000000D+00 E= 3.498175D+00
MO Center= 3.8D-01, 6.0D-01, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.944174 2 N s 97 -0.742802 4 C s
187 -0.595802 7 C pz 133 -0.569367 5 C pz
104 0.551386 4 C pz 197 0.543962 7 C dzz
368 0.540241 14 O s 130 -0.526044 5 C s
159 0.520709 6 C s 203 -0.520193 7 C dzz
Vector 279 Occ=0.000000D+00 E= 3.500153D+00
MO Center= 1.1D-02, 9.1D-01, -7.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.774140 2 N s 97 -5.968098 4 C s
368 4.462625 14 O s 130 -4.114884 5 C s
159 3.985624 6 C s 14 -3.878976 1 O s
10 3.635964 1 O s 242 3.522138 9 C s
133 -3.461261 5 C pz 131 -3.369752 5 C px
Vector 280 Occ=0.000000D+00 E= 3.530877D+00
MO Center= 2.9D-01, 3.0D-01, 2.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.078595 9 C s 155 -7.576320 6 C s
275 -5.830347 10 N s 368 4.204494 14 O s
339 -3.955541 13 O s 99 3.106419 4 C py
151 2.818299 6 C s 229 2.800785 8 C dxz
216 2.769280 8 C pz 304 2.778778 11 O s
Vector 281 Occ=0.000000D+00 E= 3.532348D+00
MO Center= 1.8D-01, 7.5D-01, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.670933 5 C dxy 138 -0.645483 5 C dyz
141 -0.487634 5 C dxy 192 -0.473810 7 C dxx
144 0.467790 5 C dyz 98 -0.449325 4 C px
222 0.448068 8 C dxy 197 0.441598 7 C dzz
199 0.422311 7 C dxy 228 -0.423654 8 C dxy
Vector 282 Occ=0.000000D+00 E= 3.594619D+00
MO Center= -9.6D-02, 1.9D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.248878 9 C s 97 -7.863163 4 C s
213 -4.999053 8 C s 244 4.183430 9 C py
100 -3.418800 4 C pz 238 -3.431943 9 C s
155 -3.412598 6 C s 98 -3.046066 4 C px
126 2.876404 5 C s 72 2.420395 3 O s
Vector 283 Occ=0.000000D+00 E= 3.618057D+00
MO Center= 1.7D-01, 9.1D-01, 9.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.920264 5 C s 213 -4.868467 8 C s
275 4.112473 10 N s 130 -3.825104 5 C s
271 3.295521 10 N s 43 -3.109321 2 N s
304 -3.065639 11 O s 188 3.023439 7 C s
372 -2.819980 14 O s 162 -2.734671 6 C pz
Vector 284 Occ=0.000000D+00 E= 3.631512D+00
MO Center= 4.8D-01, 8.3D-01, 4.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.330866 6 C s 368 4.123476 14 O s
215 -3.604837 8 C py 213 -3.530658 8 C s
186 -3.319457 7 C py 130 -2.854157 5 C s
129 -2.693227 5 C pz 126 -2.612350 5 C s
14 -2.509253 1 O s 127 -2.413045 5 C px
Vector 285 Occ=0.000000D+00 E= 3.659986D+00
MO Center= 5.7D-02, 3.0D-01, 3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.745373 4 C dxy 112 -0.745601 4 C dxy
115 0.716202 4 C dyz 109 -0.701579 4 C dyz
227 -0.656115 8 C dxx 232 0.632779 8 C dzz
221 0.593859 8 C dxx 226 -0.567629 8 C dzz
245 0.511993 9 C pz 199 -0.498632 7 C dxy
Vector 286 Occ=0.000000D+00 E= 3.667903D+00
MO Center= -2.6D-01, 6.4D-01, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.599614 5 C s 99 -7.048039 4 C py
213 -5.776620 8 C s 245 4.608314 9 C pz
243 4.397014 9 C px 41 3.773801 2 N py
39 -3.739217 2 N s 216 3.154036 8 C pz
98 -2.991351 4 C px 214 2.974191 8 C px
Vector 287 Occ=0.000000D+00 E= 3.683690D+00
MO Center= 1.2D-01, 4.9D-01, 8.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.151913 4 C py 126 -4.958805 5 C s
184 4.717597 7 C s 186 -4.122523 7 C py
215 -3.781616 8 C py 214 -3.284079 8 C px
216 -3.131569 8 C pz 128 2.731625 5 C py
155 2.701327 6 C s 245 -2.424027 9 C pz
Vector 288 Occ=0.000000D+00 E= 3.705837D+00
MO Center= 3.4D-01, 8.4D-01, 2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.342358 7 C s 275 -2.281798 10 N s
213 1.706788 8 C s 214 -1.676270 8 C px
159 1.464822 6 C s 97 -1.438308 4 C s
304 1.319146 11 O s 300 -1.300284 11 O s
43 1.252160 2 N s 242 -1.256650 9 C s
Vector 289 Occ=0.000000D+00 E= 3.705892D+00
MO Center= 6.8D-01, 4.8D-01, 6.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.987812 7 C s 275 -5.870508 10 N s
213 4.398705 8 C s 97 -3.758490 4 C s
159 3.750225 6 C s 216 -3.636022 8 C pz
214 -3.520060 8 C px 304 3.384188 11 O s
300 -3.346644 11 O s 242 -3.238837 9 C s
Vector 290 Occ=0.000000D+00 E= 3.717672D+00
MO Center= 3.7D-01, 3.0D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.408686 8 C dxy 231 -1.222514 8 C dyz
222 -1.029612 8 C dxy 225 0.921188 8 C dyz
198 0.677013 7 C dxx 203 -0.634125 7 C dzz
141 -0.456985 5 C dxy 192 -0.450751 7 C dxx
276 -0.445958 10 N px 278 0.438280 10 N pz
Vector 291 Occ=0.000000D+00 E= 3.731147D+00
MO Center= -5.9D-02, 8.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.833459 9 C dxy 260 -0.717241 9 C dyz
251 -0.603498 9 C dxy 116 0.593590 4 C dzz
111 -0.567159 4 C dxx 254 0.528254 9 C dyz
163 0.495248 6 C dxx 110 -0.489811 4 C dzz
168 -0.470161 6 C dzz 98 -0.464515 4 C px
Vector 292 Occ=0.000000D+00 E= 3.758890D+00
MO Center= 5.1D-01, 6.6D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.967761 4 C s 155 13.374070 6 C s
242 -12.735970 9 C s 126 -12.637388 5 C s
184 -12.394920 7 C s 213 11.521744 8 C s
244 -8.233293 9 C py 215 7.417015 8 C py
100 5.043018 4 C pz 98 4.583816 4 C px
Vector 293 Occ=0.000000D+00 E= 3.760960D+00
MO Center= -5.7D-02, 6.3D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.782411 6 C dyz 116 -0.750403 4 C dzz
170 -0.736692 6 C dxy 111 0.723704 4 C dxx
141 0.726213 5 C dxy 257 -0.710526 9 C dxy
231 -0.653533 8 C dyz 127 -0.644491 5 C px
158 -0.623399 6 C pz 144 -0.605317 5 C dyz
Vector 294 Occ=0.000000D+00 E= 3.811644D+00
MO Center= 5.4D-02, 6.2D-01, -1.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.463632 4 C s 126 -7.510311 5 C s
155 5.385336 6 C s 128 4.416705 5 C py
242 -3.163833 9 C s 98 2.936126 4 C px
100 2.922786 4 C pz 186 -2.815669 7 C py
157 -2.570619 6 C py 244 -2.269133 9 C py
Vector 295 Occ=0.000000D+00 E= 3.860917D+00
MO Center= 6.4D-01, 1.3D+00, 5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.598680 6 C s 184 -14.890939 7 C s
213 10.703516 8 C s 126 -9.093556 5 C s
215 6.797604 8 C py 97 5.789880 4 C s
242 -5.729745 9 C s 187 5.353964 7 C pz
185 5.163491 7 C px 157 -4.462349 6 C py
Vector 296 Occ=0.000000D+00 E= 3.868312D+00
MO Center= 8.8D-02, 4.9D-01, 4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.662314 9 C s 184 -3.484980 7 C s
126 -3.424713 5 C s 399 -3.376924 16 H s
112 -2.682565 4 C dxy 115 -2.637329 4 C dyz
258 2.641256 9 C dxz 99 2.366797 4 C py
41 -2.325901 2 N py 10 2.312302 1 O s
Vector 297 Occ=0.000000D+00 E= 3.872297D+00
MO Center= 3.6D-01, 6.7D-01, 3.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.157102 4 C dxy 115 -0.855111 4 C dyz
199 -0.827652 7 C dxy 202 0.733080 7 C dyz
174 -0.715959 6 C dzz 140 0.691561 5 C dxx
256 -0.617919 9 C dxx 106 -0.600658 4 C dxy
145 -0.590440 5 C dzz 227 -0.585074 8 C dxx
Vector 298 Occ=0.000000D+00 E= 3.902986D+00
MO Center= 1.9D-01, -8.9D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.957074 10 N px 270 -0.899237 10 N pz
264 -0.717409 10 N px 218 -0.689153 8 C px
266 0.674133 10 N pz 220 0.646184 8 C pz
276 0.622893 10 N px 36 -0.618584 2 N px
38 0.580059 2 N pz 278 -0.579862 10 N pz
Vector 299 Occ=0.000000D+00 E= 3.913682D+00
MO Center= 7.7D-02, 6.6D-01, 1.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.313057 9 C s 213 -5.402904 8 C s
155 -4.958089 6 C s 97 -4.313588 4 C s
184 3.541283 7 C s 99 3.194841 4 C py
144 -2.582177 5 C dyz 141 -2.400122 5 C dxy
186 2.353463 7 C py 202 -2.310981 7 C dyz
Vector 300 Occ=0.000000D+00 E= 3.928662D+00
MO Center= -8.7D-01, 2.7D-01, -9.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.987693 2 N px 38 -0.926745 2 N pz
32 -0.727030 2 N px 260 0.707694 9 C dyz
257 -0.687316 9 C dxy 34 0.682810 2 N pz
102 -0.658274 4 C px 104 0.621752 4 C pz
98 0.597704 4 C px 100 -0.598793 4 C pz
Vector 301 Occ=0.000000D+00 E= 3.964775D+00
MO Center= 4.0D-01, 5.2D-01, 3.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.074622 8 C s 97 -2.471466 4 C s
201 -2.320168 7 C dyy 184 -2.199731 7 C s
43 1.983344 2 N s 122 1.948404 5 C s
142 1.855896 5 C dxz 180 -1.754997 7 C s
258 1.698529 9 C dxz 215 1.634889 8 C py
Vector 302 Occ=0.000000D+00 E= 3.978144D+00
MO Center= 1.8D+00, -1.9D-02, 1.9D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.960183 7 C dxy 202 -0.926474 7 C dyz
324 -0.814160 12 H px 218 -0.790451 8 C px
326 0.767671 12 H pz 220 0.747291 8 C pz
189 0.598521 7 C px 191 -0.569002 7 C pz
327 0.534169 12 H px 231 -0.523920 8 C dyz
Vector 303 Occ=0.000000D+00 E= 4.058444D+00
MO Center= 7.3D-02, 8.2D-01, -1.1D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.530529 7 C s 213 -3.642862 8 C s
115 -3.221399 4 C dyz 242 2.963288 9 C s
155 -2.896626 6 C s 142 -2.781732 5 C dxz
112 -2.723723 4 C dxy 202 -2.484001 7 C dyz
97 -2.326321 4 C s 114 2.239932 4 C dyy
Vector 304 Occ=0.000000D+00 E= 4.110306D+00
MO Center= -7.1D-01, -1.3D+00, -6.4D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.838006 16 H px 404 -0.786702 16 H pz
405 -0.764275 16 H px 407 0.718257 16 H pz
257 -0.674413 9 C dxy 260 0.668803 9 C dyz
254 -0.587770 9 C dyz 251 0.583350 9 C dxy
218 -0.354971 8 C px 220 0.326500 8 C pz
Vector 305 Occ=0.000000D+00 E= 4.127093D+00
MO Center= -5.5D-01, 2.6D+00, -8.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.858046 15 H px 394 -0.781785 15 H pz
395 -0.742403 15 H px 397 0.677306 15 H pz
135 -0.542561 5 C dxy 144 -0.545046 5 C dyz
213 -0.530880 8 C s 127 0.507651 5 C px
126 0.504376 5 C s 97 -0.497817 4 C s
Vector 306 Occ=0.000000D+00 E= 4.129059D+00
MO Center= -9.0D-02, 4.4D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.422807 8 C s 97 8.333241 4 C s
126 -7.973907 5 C s 155 6.989927 6 C s
184 -6.447246 7 C s 242 -6.236374 9 C s
257 -4.015762 9 C dxy 201 3.908154 7 C dyy
209 -3.766631 8 C s 114 -3.718746 4 C dyy
Vector 307 Occ=0.000000D+00 E= 4.200445D+00
MO Center= 3.6D-01, 4.2D-01, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.044325 9 C s 213 -5.855790 8 C s
216 3.402006 8 C pz 260 -3.286725 9 C dyz
257 -3.221461 9 C dxy 214 3.204206 8 C px
126 -3.092106 5 C s 399 3.106593 16 H s
339 -2.841692 13 O s 122 2.464027 5 C s
Vector 308 Occ=0.000000D+00 E= 4.216976D+00
MO Center= 1.4D-02, 7.6D-02, 8.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.754038 8 C s 184 5.597672 7 C s
231 3.020492 8 C dyz 126 -2.786878 5 C s
186 -2.521054 7 C py 228 2.517878 8 C dxy
113 2.356074 4 C dxz 214 -2.237946 8 C px
216 -2.191336 8 C pz 273 2.084096 10 N py
Vector 309 Occ=0.000000D+00 E= 4.227203D+00
MO Center= 8.3D-02, 1.1D+00, -1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.968289 9 C s 389 -5.144548 15 H s
97 -4.537065 4 C s 99 3.997536 4 C py
144 -3.972728 5 C dyz 143 3.598414 5 C dyy
141 -3.207460 5 C dxy 122 2.854239 5 C s
126 -2.726764 5 C s 113 -2.503678 4 C dxz
Vector 310 Occ=0.000000D+00 E= 4.302271D+00
MO Center= 4.8D-01, 4.4D-01, 4.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.103302 9 C s 399 5.236719 16 H s
238 -5.011830 9 C s 155 -4.771807 6 C s
259 -4.648340 9 C dyy 151 3.330019 6 C s
122 -3.310623 5 C s 97 -2.955110 4 C s
201 -2.855091 7 C dyy 113 2.810946 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.340483D+00
MO Center= 8.9D-02, 9.2D-02, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.627279 8 C s 155 -4.782617 6 C s
271 -2.693985 10 N s 99 2.647500 4 C py
245 -2.235363 9 C pz 126 2.064419 5 C s
243 -1.942491 9 C px 244 1.744822 9 C py
275 -1.751035 10 N s 127 1.654590 5 C px
Vector 312 Occ=0.000000D+00 E= 4.357825D+00
MO Center= -4.5D-01, 1.0D+00, -5.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.888984 4 C s 242 -5.482057 9 C s
184 3.641861 7 C s 155 -3.159393 6 C s
126 -2.760905 5 C s 201 -2.129350 7 C dyy
151 1.697060 6 C s 93 -1.672583 4 C s
128 1.652672 5 C py 127 1.631933 5 C px
Vector 313 Occ=0.000000D+00 E= 4.384194D+00
MO Center= 1.0D+00, -4.8D-02, 1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.775853 16 H s 238 3.575822 9 C s
259 3.462663 9 C dyy 322 3.150667 12 H s
275 2.886426 10 N s 180 2.862422 7 C s
372 -2.508086 14 O s 304 -2.445438 11 O s
184 -2.269985 7 C s 201 2.189137 7 C dyy
Vector 314 Occ=0.000000D+00 E= 4.403912D+00
MO Center= 3.8D-01, 3.5D-02, 4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.577014 9 C s 97 -3.117200 4 C s
155 3.131119 6 C s 213 -3.108603 8 C s
99 2.985745 4 C py 186 -2.860278 7 C py
126 -2.296806 5 C s 231 -2.154614 8 C dyz
228 -1.776790 8 C dxy 244 1.754852 9 C py
Vector 315 Occ=0.000000D+00 E= 4.456854D+00
MO Center= 7.2D-01, 4.9D-01, 7.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.737571 5 C s 97 4.444332 4 C s
155 3.674322 6 C s 114 -2.784450 4 C dyy
184 -2.451744 7 C s 151 -2.006725 6 C s
244 -1.838623 9 C py 113 1.766210 4 C dxz
202 -1.680434 7 C dyz 199 -1.521799 7 C dxy
Vector 316 Occ=0.000000D+00 E= 4.511873D+00
MO Center= 7.3D-01, 3.4D-01, 7.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.589447 4 C s 213 -3.196458 8 C s
368 2.829628 14 O s 114 -2.705562 4 C dyy
159 -2.561863 6 C s 130 2.447442 5 C s
187 -2.176874 7 C pz 185 -2.147960 7 C px
113 2.064203 4 C dxz 128 1.911051 5 C py
Vector 317 Occ=0.000000D+00 E= 4.551023D+00
MO Center= -3.9D-02, -3.6D-02, -3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.519343 5 C s 159 -3.345516 6 C s
155 3.033071 6 C s 101 2.498576 4 C s
133 2.403369 5 C pz 188 -2.361445 7 C s
190 -2.363253 7 C py 131 2.286907 5 C px
103 2.156323 4 C py 304 2.067943 11 O s
Vector 318 Occ=0.000000D+00 E= 4.602087D+00
MO Center= -7.4D-01, 3.8D-01, -8.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.023385 4 C py 215 -4.947491 8 C py
244 4.639237 9 C py 186 -4.360091 7 C py
242 4.238742 9 C s 97 -3.588227 4 C s
245 -3.318697 9 C pz 213 -2.908407 8 C s
243 -2.698242 9 C px 127 2.642028 5 C px
Vector 319 Occ=0.000000D+00 E= 4.633232D+00
MO Center= 2.2D-01, -2.7D-01, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.547800 8 C s 99 5.363623 4 C py
231 -5.253567 8 C dyz 260 -5.099914 9 C dyz
257 -5.032776 9 C dxy 228 -4.920534 8 C dxy
126 -4.260693 5 C s 114 -4.129511 4 C dyy
186 -4.042353 7 C py 245 -4.042233 9 C pz
Vector 320 Occ=0.000000D+00 E= 4.762902D+00
MO Center= 1.1D-01, 3.3D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.306963 7 C s 97 -3.049827 4 C s
126 -2.971552 5 C s 389 2.806997 15 H s
368 -2.527482 14 O s 200 2.357627 7 C dxz
93 2.095611 4 C s 143 -1.865401 5 C dyy
130 -1.838446 5 C s 242 -1.823913 9 C s
Vector 321 Occ=0.000000D+00 E= 4.834371D+00
MO Center= -2.6D-01, -2.3D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.746067 16 H s 259 -4.112402 9 C dyy
242 -3.109171 9 C s 230 2.908454 8 C dyy
257 -2.908251 9 C dxy 238 -2.623352 9 C s
209 2.585369 8 C s 93 2.422961 4 C s
260 -2.311717 9 C dyz 113 2.241610 4 C dxz
Vector 322 Occ=0.000000D+00 E= 4.855717D+00
MO Center= -3.1D-01, 4.1D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.025098 6 C s 242 -3.621112 9 C s
389 -3.343769 15 H s 271 3.074281 10 N s
151 -2.257363 6 C s 39 2.219871 2 N s
143 1.964693 5 C dyy 144 -1.953815 5 C dyz
184 -1.951326 7 C s 238 1.863320 9 C s
Vector 323 Occ=0.000000D+00 E= 4.935081D+00
MO Center= 4.2D-01, -1.3D+00, 5.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.828452 10 N dxx 284 -0.783893 10 N dzz
285 -0.781506 10 N dxx 290 0.732984 10 N dzz
283 -0.536831 10 N dyz 289 0.533370 10 N dyz
48 0.514122 2 N dxy 54 -0.479776 2 N dxy
227 0.453667 8 C dxx 51 -0.436809 2 N dyz
Vector 324 Occ=0.000000D+00 E= 4.942496D+00
MO Center= -2.2D-01, -1.7D-01, -2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.828068 2 N s 271 -3.790443 10 N s
213 2.448270 8 C s 273 -1.973032 10 N py
126 -1.796039 5 C s 230 1.625229 8 C dyy
114 -1.361895 4 C dyy 97 -1.344564 4 C s
231 -1.349650 8 C dyz 300 1.341859 11 O s
Vector 325 Occ=0.000000D+00 E= 4.945767D+00
MO Center= -1.1D+00, 2.4D-02, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.215529 2 N dxy 54 -1.176132 2 N dxy
51 -1.118773 2 N dyz 57 1.084955 2 N dyz
112 0.789121 4 C dxy 115 -0.750988 4 C dyz
280 -0.636132 10 N dxy 283 0.637998 10 N dyz
289 -0.570625 10 N dyz 286 0.562050 10 N dxy
Vector 326 Occ=0.000000D+00 E= 4.964657D+00
MO Center= -5.2D-02, -9.0D-01, 3.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 1.081407 10 N dxy 283 -0.958323 10 N dyz
286 -0.961479 10 N dxy 289 0.854815 10 N dyz
51 -0.560891 2 N dyz 57 0.539554 2 N dyz
228 -0.532959 8 C dxy 48 0.506630 2 N dxy
47 0.496781 2 N dxx 54 -0.496910 2 N dxy
Vector 327 Occ=0.000000D+00 E= 4.974807D+00
MO Center= -9.6D-01, -1.1D-01, -1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.830581 2 N dxx 52 -0.827290 2 N dzz
53 -0.727058 2 N dxx 58 0.723405 2 N dzz
280 -0.572352 10 N dxy 286 0.499014 10 N dxy
283 0.463950 10 N dyz 284 -0.435375 10 N dzz
289 -0.401346 10 N dyz 290 0.396469 10 N dzz
Vector 328 Occ=0.000000D+00 E= 5.104885D+00
MO Center= 9.9D-01, -1.8D+00, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.870025 11 O px 299 -0.816687 11 O pz
293 -0.710851 11 O px 295 0.667553 11 O pz
301 -0.568033 11 O px 336 -0.557102 13 O px
303 0.533459 11 O pz 338 0.521774 13 O pz
332 0.460320 13 O px 334 -0.431027 13 O pz
Vector 329 Occ=0.000000D+00 E= 5.126988D+00
MO Center= -7.9D-01, -4.6D-01, -7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.639816 3 O px 67 -0.600481 3 O pz
297 -0.603119 11 O px 7 -0.568763 1 O px
299 0.566484 11 O pz 9 0.533899 1 O pz
61 -0.524837 3 O px 63 0.492613 3 O pz
293 0.485791 11 O px 3 0.467478 1 O px
Vector 330 Occ=0.000000D+00 E= 5.130619D+00
MO Center= -1.4D-01, -1.5D+00, -5.2D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.874258 13 O px 338 -0.821814 13 O pz
332 -0.707419 13 O px 334 0.665122 13 O pz
340 -0.627777 13 O px 342 0.590971 13 O pz
276 -0.567952 10 N px 7 -0.528619 1 O px
278 0.528768 10 N pz 9 0.496099 1 O pz
Vector 331 Occ=0.000000D+00 E= 5.140180D+00
MO Center= -2.0D+00, 4.6D-01, -2.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.805961 3 O px 67 -0.759252 3 O pz
7 0.743260 1 O px 44 -0.713894 2 N px
9 -0.697982 1 O pz 46 0.667729 2 N pz
61 -0.650263 3 O px 63 0.612501 3 O pz
3 -0.599068 1 O px 69 -0.596348 3 O px
Vector 332 Occ=0.000000D+00 E= 5.151498D+00
MO Center= -3.0D-01, -5.0D-01, -2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.784265 9 C s 257 2.908481 9 C dxy
231 2.809405 8 C dyz 184 2.748370 7 C s
260 2.752092 9 C dyz 228 2.619356 8 C dxy
155 -2.555371 6 C s 399 -2.380794 16 H s
130 2.332228 5 C s 213 -2.187408 8 C s
Vector 333 Occ=0.000000D+00 E= 5.160251D+00
MO Center= -8.9D-01, 1.4D+00, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.726357 5 C pz 131 2.508648 5 C px
159 -2.500549 6 C s 188 -1.991009 7 C s
101 1.818290 4 C s 72 1.584238 3 O s
130 1.534122 5 C s 99 1.498569 4 C py
14 -1.477124 1 O s 45 1.481732 2 N py
Vector 334 Occ=0.000000D+00 E= 5.177256D+00
MO Center= 1.9D+00, 6.8D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.129686 14 O px 367 -1.065839 14 O pz
189 -0.980887 7 C px 191 0.930545 7 C pz
361 -0.899199 14 O px 363 0.848855 14 O pz
369 -0.845194 14 O px 218 0.832401 8 C px
371 0.796106 14 O pz 220 -0.786890 8 C pz
Vector 335 Occ=0.000000D+00 E= 5.227141D+00
MO Center= -2.0D-01, -1.2D+00, -9.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 2.553459 13 O s 159 2.020847 6 C s
14 1.964916 1 O s 130 -1.904620 5 C s
184 -1.862914 7 C s 242 -1.838737 9 C s
101 -1.788352 4 C s 45 -1.742572 2 N py
249 1.682934 9 C pz 399 -1.647027 16 H s
Vector 336 Occ=0.000000D+00 E= 5.230482D+00
MO Center= -1.2D+00, 2.4D-01, -1.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.506683 6 C s 130 -4.011064 5 C s
101 -3.715002 4 C s 45 -3.622801 2 N py
188 3.507586 7 C s 72 -3.255752 3 O s
131 -3.144609 5 C px 133 -3.063729 5 C pz
132 -2.961328 5 C py 14 2.936855 1 O s
Vector 337 Occ=0.000000D+00 E= 5.243551D+00
MO Center= 1.1D+00, -1.5D+00, 1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.315648 11 O s 275 -3.848532 10 N s
130 2.946120 5 C s 278 -2.749415 10 N pz
276 -2.552434 10 N px 249 -2.159056 9 C pz
188 -2.082355 7 C s 101 2.063581 4 C s
162 1.987812 6 C pz 190 -1.931174 7 C py
Vector 338 Occ=0.000000D+00 E= 5.247688D+00
MO Center= -1.3D+00, -1.6D-01, -1.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.855627 2 N s 275 -3.365071 10 N s
72 -2.305299 3 O s 343 2.244483 13 O s
14 -2.022566 1 O s 113 1.720732 4 C dxz
219 -1.604892 8 C py 277 1.336805 10 N py
104 1.257785 4 C pz 39 -1.237971 2 N s
Vector 339 Occ=0.000000D+00 E= 5.334151D+00
MO Center= 2.0D-01, 5.7D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.065639 10 N s 182 -2.303002 7 C py
95 2.007302 4 C py 186 -1.766664 7 C py
154 1.655073 6 C pz 115 1.614017 4 C dyz
39 -1.567372 2 N s 184 -1.557314 7 C s
202 1.563920 7 C dyz 125 1.530353 5 C pz
Vector 340 Occ=0.000000D+00 E= 5.375131D+00
MO Center= -6.1D-01, -9.7D-03, -6.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.377029 2 N s 242 -6.379551 9 C s
271 5.586106 10 N s 126 -5.492790 5 C s
155 4.536907 6 C s 184 -4.302032 7 C s
114 -4.021322 4 C dyy 97 3.859386 4 C s
213 3.293070 8 C s 93 -3.174035 4 C s
Vector 341 Occ=0.000000D+00 E= 5.500574D+00
MO Center= -2.3D-01, -5.1D-01, -2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.549276 10 N s 39 -7.531997 2 N s
215 4.860089 8 C py 184 -2.914152 7 C s
126 2.689774 5 C s 98 -2.628534 4 C px
100 -2.602305 4 C pz 209 -2.350076 8 C s
267 -2.298449 10 N s 93 2.137986 4 C s
Vector 342 Occ=0.000000D+00 E= 5.598926D+00
MO Center= 4.8D-01, -1.2D+00, 6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.623329 10 N dyz 215 2.450699 8 C py
286 -2.444158 10 N dxy 184 -1.931825 7 C s
273 1.794047 10 N py 230 -1.692957 8 C dyy
229 1.675446 8 C dxz 213 1.442385 8 C s
271 1.299571 10 N s 114 1.216964 4 C dyy
Vector 343 Occ=0.000000D+00 E= 5.640559D+00
MO Center= -7.6D-01, 1.2D-01, -8.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.303320 4 C dyz 126 1.997165 5 C s
112 1.875159 4 C dxy 230 -1.872020 8 C dyy
184 -1.769326 7 C s 97 -1.669179 4 C s
242 1.677484 9 C s 42 -1.636996 2 N pz
113 1.563100 4 C dxz 229 1.553667 8 C dxz
Vector 344 Occ=0.000000D+00 E= 5.678585D+00
MO Center= -5.0D-01, -7.7D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.399156 8 C py 273 1.959818 10 N py
231 1.719520 8 C dyz 57 -1.710484 2 N dyz
228 1.718391 8 C dxy 287 -1.686610 10 N dxz
112 -1.651793 4 C dxy 288 1.562235 10 N dyy
115 -1.506781 4 C dyz 100 -1.407955 4 C pz
Vector 345 Occ=0.000000D+00 E= 5.772746D+00
MO Center= -5.9D-01, -1.3D-01, -6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.984911 4 C dyz 112 3.857938 4 C dxy
242 -3.426545 9 C s 57 2.967960 2 N dyz
54 2.811197 2 N dxy 259 2.780316 9 C dyy
238 2.673330 9 C s 228 2.648386 8 C dxy
231 2.636566 8 C dyz 257 2.636677 9 C dxy
Vector 346 Occ=0.000000D+00 E= 5.946286D+00
MO Center= 1.6D+00, 2.7D-01, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.489839 6 C s 186 -2.407122 7 C py
229 2.187879 8 C dxz 130 -1.971471 5 C s
216 -1.857581 8 C pz 214 -1.798908 8 C px
228 -1.734763 8 C dxy 322 1.656275 12 H s
231 -1.639471 8 C dyz 159 1.495094 6 C s
Vector 347 Occ=0.000000D+00 E= 6.272436D+00
MO Center= 1.5D+00, -2.6D-01, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.234170 8 C s 271 1.958413 10 N s
215 1.496069 8 C py 200 -1.415885 7 C dxz
267 -1.208235 10 N s 184 -1.195432 7 C s
130 1.132714 5 C s 367 -1.039039 14 O pz
155 0.944289 6 C s 201 0.939345 7 C dyy
Vector 348 Occ=0.000000D+00 E= 6.389585D+00
MO Center= 9.8D-01, -9.4D-01, 1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -2.618813 8 C dyz 201 2.522344 7 C dyy
228 -2.438491 8 C dxy 155 2.089833 6 C s
229 -1.766831 8 C dxz 184 -1.691421 7 C s
242 -1.671492 9 C s 97 1.614632 4 C s
213 1.411295 8 C s 287 1.413565 10 N dxz
Vector 349 Occ=0.000000D+00 E= 6.408128D+00
MO Center= -1.4D+00, 5.5D-01, -1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.198289 4 C dyy 213 -2.550966 8 C s
155 -2.240636 6 C s 56 -2.160659 2 N dyy
184 2.132225 7 C s 126 2.093383 5 C s
201 -2.033657 7 C dyy 122 -1.993751 5 C s
238 -1.967144 9 C s 231 1.772588 8 C dyz
Vector 350 Occ=0.000000D+00 E= 6.502042D+00
MO Center= 2.0D-01, -1.6D+00, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.602383 7 C s 337 1.375147 13 O py
343 1.309363 13 O s 269 1.287687 10 N py
214 -1.260821 8 C px 216 -1.227834 8 C pz
268 1.192967 10 N px 215 -1.175684 8 C py
186 -1.167048 7 C py 37 -1.157299 2 N py
Vector 351 Occ=0.000000D+00 E= 6.525584D+00
MO Center= -1.4D+00, -9.6D-02, -1.5D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.189209 2 N py 99 -1.821595 4 C py
242 -1.701703 9 C s 41 1.570664 2 N py
57 -1.438854 2 N dyz 54 -1.376830 2 N dxy
14 -1.298382 1 O s 66 1.288790 3 O py
72 1.255170 3 O s 238 -1.246082 9 C s
Vector 352 Occ=0.000000D+00 E= 6.841469D+00
MO Center= 6.8D-01, -2.5D+00, 9.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.800475 13 O dzz 347 0.749821 13 O dxx
348 -0.636032 13 O dxy 312 -0.496030 11 O dyz
309 0.492772 11 O dxy 351 0.459166 13 O dyz
358 0.392365 13 O dzz 353 -0.367007 13 O dxx
354 0.318220 13 O dxy 315 -0.237016 11 O dxy
Vector 353 Occ=0.000000D+00 E= 6.847563D+00
MO Center= -2.2D+00, 7.2D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.688104 1 O dyz 77 -0.654431 3 O dxy
19 -0.624177 1 O dxy 18 -0.594759 1 O dxx
23 0.533628 1 O dzz 80 0.530287 3 O dyz
81 -0.496948 3 O dzz 76 0.441546 3 O dxx
28 -0.321104 1 O dyz 83 0.298992 3 O dxy
Vector 354 Occ=0.000000D+00 E= 6.856830D+00
MO Center= 1.2D+00, -1.4D+00, 1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 1.110848 11 O dxy 312 -1.036142 11 O dyz
315 -0.563694 11 O dxy 318 0.528936 11 O dyz
377 0.477720 14 O dxy 348 0.460433 13 O dxy
380 -0.452730 14 O dyz 351 -0.388142 13 O dyz
352 0.263444 13 O dzz 383 -0.242729 14 O dxy
Vector 355 Occ=0.000000D+00 E= 6.862631D+00
MO Center= -1.8D+00, 2.4D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 0.662616 3 O dzz 76 -0.630908 3 O dxx
18 -0.589934 1 O dxx 23 0.566700 1 O dzz
77 0.408332 3 O dxy 309 0.408263 11 O dxy
312 -0.380940 11 O dyz 87 -0.329113 3 O dzz
82 0.310796 3 O dxx 22 0.297043 1 O dyz
Vector 356 Occ=0.000000D+00 E= 6.949073D+00
MO Center= -1.8D+00, 5.0D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.486500 2 N s 97 -2.025980 4 C s
20 -1.326993 1 O dxz 213 -1.316629 8 C s
155 -1.247624 6 C s 242 0.873558 9 C s
275 0.865833 10 N s 78 -0.855234 3 O dxz
399 -0.798497 16 H s 126 0.769116 5 C s
Vector 357 Occ=0.000000D+00 E= 6.954118D+00
MO Center= -3.5D-01, -2.1D+00, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 -1.355371 13 O dxz 275 1.272598 10 N s
97 -1.142120 4 C s 242 1.145104 9 C s
215 0.942988 8 C py 78 0.906597 3 O dxz
43 -0.899350 2 N s 100 -0.903595 4 C pz
126 0.842913 5 C s 98 -0.800441 4 C px
Vector 358 Occ=0.000000D+00 E= 6.985786D+00
MO Center= -1.7D+00, 3.3D-02, -1.9D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.051811 9 C s 213 -3.233019 8 C s
99 2.557684 4 C py 97 -2.383640 4 C s
41 -1.940908 2 N py 244 1.731464 9 C py
216 1.637709 8 C pz 214 1.539296 8 C px
10 1.183817 1 O s 78 -1.128010 3 O dxz
Vector 359 Occ=0.000000D+00 E= 7.016915D+00
MO Center= 1.3D+00, -2.0D+00, 1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.848850 13 O dxy 351 -0.830423 13 O dyz
308 0.716683 11 O dxx 313 -0.717277 11 O dzz
354 -0.581021 13 O dxy 357 0.569311 13 O dyz
314 -0.490455 11 O dxx 319 0.492793 11 O dzz
377 -0.434936 14 O dxy 380 0.410647 14 O dyz
Vector 360 Occ=0.000000D+00 E= 7.040333D+00
MO Center= -2.2D+00, 6.6D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.837438 1 O dxy 80 -0.751395 3 O dyz
77 0.713321 3 O dxy 22 -0.702730 1 O dyz
25 -0.597838 1 O dxy 54 -0.566673 2 N dxy
86 0.537221 3 O dyz 57 0.530271 2 N dyz
83 -0.511866 3 O dxy 28 0.503311 1 O dyz
Vector 361 Occ=0.000000D+00 E= 7.057388D+00
MO Center= 1.2D+00, -1.9D+00, 1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
351 0.701279 13 O dyz 313 -0.663562 11 O dzz
348 -0.664629 13 O dxy 308 0.657716 11 O dxx
377 0.480836 14 O dxy 380 -0.473048 14 O dyz
347 -0.462375 13 O dxx 357 -0.463387 13 O dyz
314 -0.450554 11 O dxx 319 0.452105 11 O dzz
Vector 362 Occ=0.000000D+00 E= 7.069783D+00
MO Center= 1.9D+00, 3.9D-01, 2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.899340 14 O dxx 381 -0.854229 14 O dzz
382 -0.591507 14 O dxx 387 0.562503 14 O dzz
380 -0.549548 14 O dyz 377 0.413057 14 O dxy
386 0.348552 14 O dyz 203 0.345556 7 C dzz
198 -0.332076 7 C dxx 351 -0.301991 13 O dyz
Vector 363 Occ=0.000000D+00 E= 7.078256D+00
MO Center= -2.2D+00, 5.3D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.976314 3 O dxy 19 0.958781 1 O dxy
80 0.960735 3 O dyz 22 -0.861981 1 O dyz
83 0.668543 3 O dxy 86 -0.657562 3 O dyz
25 -0.654099 1 O dxy 28 0.588460 1 O dyz
40 -0.388748 2 N px 42 0.365148 2 N pz
Vector 364 Occ=0.000000D+00 E= 7.087059D+00
MO Center= 1.8D+00, -3.0D-02, 1.9D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.083663 14 O dxy 380 -0.937122 14 O dyz
383 -0.712096 14 O dxy 386 0.614741 14 O dyz
309 -0.530614 11 O dxy 381 0.510244 14 O dzz
312 0.496076 11 O dyz 351 -0.435660 13 O dyz
348 0.432756 13 O dxy 376 -0.414085 14 O dxx
Vector 365 Occ=0.000000D+00 E= 7.154634D+00
MO Center= 1.0D+00, -1.3D+00, 1.2D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.923699 9 C s 155 -2.050390 6 C s
97 -2.008584 4 C s 126 1.384204 5 C s
186 1.270140 7 C py 216 1.125192 8 C pz
214 1.071561 8 C px 300 -1.068838 11 O s
275 -1.060454 10 N s 231 0.935591 8 C dyz
Vector 366 Occ=0.000000D+00 E= 7.179407D+00
MO Center= -1.6D+00, 3.8D-01, -1.8D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.008966 9 C s 126 1.487342 5 C s
97 -1.375517 4 C s 213 -1.238414 8 C s
41 1.105957 2 N py 216 1.073777 8 C pz
155 -1.059815 6 C s 214 0.991717 8 C px
186 0.834347 7 C py 243 0.784458 9 C px
Vector 367 Occ=0.000000D+00 E= 7.192476D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.366914 7 C s 215 -1.153994 8 C py
271 -1.139686 10 N s 97 -0.902119 4 C s
274 0.897030 10 N pz 309 -0.896416 11 O dxy
272 0.871504 10 N px 339 0.825028 13 O s
310 -0.805888 11 O dxz 312 -0.793651 11 O dyz
Vector 368 Occ=0.000000D+00 E= 7.299020D+00
MO Center= -7.7D-02, -9.4D-01, 8.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.181961 10 N s 242 -1.990766 9 C s
215 1.928424 8 C py 39 1.821898 2 N s
184 -1.774271 7 C s 275 1.684948 10 N s
273 1.535716 10 N py 126 -1.442030 5 C s
155 1.383179 6 C s 100 1.355234 4 C pz
Vector 369 Occ=0.000000D+00 E= 7.339944D+00
MO Center= -8.8D-01, -4.0D-01, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.361721 2 N s 271 -3.673988 10 N s
215 -3.155706 8 C py 126 -2.407386 5 C s
98 2.226220 4 C px 100 2.225829 4 C pz
213 1.970380 8 C s 43 1.874707 2 N s
42 1.743089 2 N pz 245 -1.687537 9 C pz
Vector 370 Occ=0.000000D+00 E= 7.457845D+00
MO Center= 1.4D+00, -4.5D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.950779 14 O s 271 -3.717925 10 N s
155 -3.221366 6 C s 339 1.953592 13 O s
187 -1.931909 7 C pz 321 -1.806226 12 H s
370 -1.751661 14 O py 186 1.688196 7 C py
185 -1.669521 7 C px 300 1.606141 11 O s
Vector 371 Occ=0.000000D+00 E= 7.494237D+00
MO Center= 1.4D+00, -9.2D-01, 1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.658442 14 O s 300 -2.709507 11 O s
187 -2.294149 7 C pz 215 -2.249653 8 C py
275 -2.150367 10 N s 185 -2.113526 7 C px
155 -2.097084 6 C s 273 -2.081773 10 N py
242 1.976979 9 C s 180 -1.944316 7 C s
Vector 372 Occ=0.000000D+00 E= 7.511526D+00
MO Center= -1.8D+00, 5.5D-01, -2.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.033548 3 O s 10 2.835626 1 O s
43 2.719239 2 N s 368 -2.563535 14 O s
242 -2.538436 9 C s 155 1.664106 6 C s
70 1.609330 3 O py 35 -1.583724 2 N s
159 -1.531566 6 C s 12 -1.520317 1 O py
Vector 373 Occ=0.000000D+00 E= 7.538229D+00
MO Center= 5.6D-01, -9.4D-01, 6.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.789721 11 O s 339 -3.148682 13 O s
214 2.687541 8 C px 216 2.684496 8 C pz
68 2.488081 3 O s 41 2.426363 2 N py
272 -2.388258 10 N px 10 -2.363536 1 O s
274 -2.371507 10 N pz 99 -2.245723 4 C py
Vector 374 Occ=0.000000D+00 E= 7.567009D+00
MO Center= -1.2D+00, 3.4D-04, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.267149 9 C s 41 -4.725605 2 N py
10 4.471816 1 O s 68 -4.379424 3 O s
99 4.141217 4 C py 300 2.730433 11 O s
126 -2.534313 5 C s 339 -2.360779 13 O s
216 1.994193 8 C pz 214 1.890282 8 C px
Vector 375 Occ=0.000000D+00 E= 7.616118D+00
MO Center= 1.5D+00, -6.4D-01, 1.7D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.445396 13 O s 242 -3.544853 9 C s
300 -2.991861 11 O s 216 -2.913416 8 C pz
214 -2.842648 8 C px 273 2.630427 10 N py
186 -2.522118 7 C py 184 2.404285 7 C s
272 2.171401 10 N px 275 2.157295 10 N s
Vector 376 Occ=0.000000D+00 E= 7.700452D+00
MO Center= 2.0D+00, 4.5D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.540732 8 C py 321 -2.265982 12 H s
372 -2.238870 14 O s 186 2.105715 7 C py
328 -1.777958 12 H py 275 1.630465 10 N s
213 1.598204 8 C s 185 1.450698 7 C px
386 -1.395273 14 O dyz 370 -1.365817 14 O py
Vector 377 Occ=0.000000D+00 E= 8.740508D+00
MO Center= 1.2D-02, 5.6D-01, -4.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.774243 9 C s 97 3.712301 4 C s
122 3.227175 5 C s 213 3.214879 8 C s
43 -2.924885 2 N s 93 2.716485 4 C s
151 2.540656 6 C s 180 2.454196 7 C s
209 2.450117 8 C s 242 2.257274 9 C s
Vector 378 Occ=0.000000D+00 E= 8.824855D+00
MO Center= 2.3D-01, 8.3D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.530015 6 C s 238 -3.966416 9 C s
184 3.343027 7 C s 213 -3.203230 8 C s
126 3.070818 5 C s 97 -2.709352 4 C s
122 2.154900 5 C s 180 2.008565 7 C s
163 -1.733779 6 C dxx 166 -1.728317 6 C dyy
Vector 379 Occ=0.000000D+00 E= 8.865715D+00
MO Center= 2.8D-01, 5.5D-01, 2.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.010306 8 C s 209 3.672642 8 C s
97 -3.579182 4 C s 180 3.531289 7 C s
184 3.158460 7 C s 122 -3.100823 5 C s
93 -2.877505 4 C s 275 -2.732192 10 N s
43 2.426380 2 N s 221 -1.806216 8 C dxx
Vector 380 Occ=0.000000D+00 E= 9.043932D+00
MO Center= 7.4D-02, 7.3D-01, 9.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.391797 4 C s 184 5.118874 7 C s
155 -4.296766 6 C s 242 -3.840181 9 C s
93 3.322628 4 C s 151 -2.950216 6 C s
180 2.822350 7 C s 238 -2.445519 9 C s
43 -2.185979 2 N s 116 -2.006773 4 C dzz
Vector 381 Occ=0.000000D+00 E= 9.055753D+00
MO Center= 2.0D-01, 5.3D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.362902 8 C s 126 4.709317 5 C s
242 -4.456753 9 C s 184 -3.819297 7 C s
122 3.354536 5 C s 159 3.100556 6 C s
209 3.090015 8 C s 130 -2.489944 5 C s
275 -2.432091 10 N s 188 2.389710 7 C s
Vector 382 Occ=0.000000D+00 E= 9.187230D+00
MO Center= 1.2D-01, 1.0D+00, 3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.733099 6 C s 97 7.042261 4 C s
126 -7.058844 5 C s 242 -6.751606 9 C s
184 -6.372535 7 C s 213 6.178053 8 C s
151 3.077342 6 C s 122 -2.470056 5 C s
238 -2.330530 9 C s 130 2.149180 5 C s
Vector 383 Occ=0.000000D+00 E= 1.282454D+01
MO Center= -4.9D-01, -5.2D-01, -4.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.388930 2 N s 271 -5.154349 10 N s
35 4.918737 2 N s 267 -4.646909 10 N s
47 -2.351037 2 N dxx 52 -2.350714 2 N dzz
50 -2.326219 2 N dyy 279 2.227126 10 N dxx
282 2.230441 10 N dyy 284 2.227074 10 N dzz
Vector 384 Occ=0.000000D+00 E= 1.284279D+01
MO Center= -3.5D-01, -6.4D-01, -3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.564573 10 N s 39 5.064633 2 N s
267 4.837918 10 N s 35 4.659730 2 N s
279 -2.345147 10 N dxx 282 -2.341609 10 N dyy
284 -2.345074 10 N dzz 47 -2.234569 2 N dxx
52 -2.234216 2 N dzz 50 -2.215738 2 N dyy
Vector 385 Occ=0.000000D+00 E= 1.789308D+01
MO Center= 1.4D+00, -1.6D+00, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.374755 10 N s 296 5.172195 11 O s
300 4.920356 11 O s 304 -4.478474 11 O s
335 4.217938 13 O s 339 3.939962 13 O s
364 -3.492561 14 O s 159 -3.355512 6 C s
368 -3.156164 14 O s 343 -2.928770 13 O s
Vector 386 Occ=0.000000D+00 E= 1.794206D+01
MO Center= -1.5D+00, 5.5D-01, -1.6D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.959462 2 N s 64 4.904654 3 O s
68 4.839410 3 O s 6 4.783265 1 O s
10 4.528175 1 O s 159 4.398228 6 C s
14 -4.294579 1 O s 72 -4.225552 3 O s
130 -3.873134 5 C s 133 -3.416124 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.795909D+01
MO Center= 9.9D-01, -5.0D-02, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.755327 14 O s 368 5.632337 14 O s
275 4.465881 10 N s 43 3.547865 2 N s
339 3.390845 13 O s 335 3.361367 13 O s
343 -3.204986 13 O s 376 -2.554210 14 O dxx
381 -2.553111 14 O dzz 379 -2.538402 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.812607D+01
MO Center= -2.0D+00, 3.8D-01, -2.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.179436 1 O s 72 -7.020088 3 O s
68 5.821759 3 O s 10 -5.785444 1 O s
45 -5.642505 2 N py 6 -5.016188 1 O s
64 5.025217 3 O s 343 -2.275947 13 O s
18 2.263126 1 O dxx 21 2.264631 1 O dyy
Vector 389 Occ=0.000000D+00 E= 1.814900D+01
MO Center= 9.7D-01, -2.0D+00, 1.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.873091 11 O s 343 -7.178401 13 O s
300 -6.276577 11 O s 339 5.828035 13 O s
296 -4.967039 11 O s 335 4.722221 13 O s
276 -3.957745 10 N px 278 -3.959460 10 N pz
277 -2.667318 10 N py 130 2.514907 5 C s
Vector 390 Occ=0.000000D+00 E= 3.499660D+01
MO Center= 2.7D-01, 1.2D+00, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.971152 6 C s 151 4.413272 6 C s
147 -3.105388 6 C s 242 2.975253 9 C s
213 2.954313 8 C s 97 2.817598 4 C s
122 2.831452 5 C s 238 2.708267 9 C s
43 -2.628744 2 N s 130 2.595206 5 C s
Vector 391 Occ=0.000000D+00 E= 3.590887D+01
MO Center= 1.6D-02, 1.1D+00, -8.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.727805 5 C s 155 -5.244374 6 C s
213 4.599763 8 C s 122 4.162831 5 C s
159 3.917326 6 C s 242 -3.417012 9 C s
118 -3.069006 5 C s 130 -3.027540 5 C s
188 2.929774 7 C s 275 -2.541272 10 N s
Vector 392 Occ=0.000000D+00 E= 3.605781D+01
MO Center= 3.8D-01, 9.9D-01, 3.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.543996 4 C s 184 5.378364 7 C s
126 -5.024674 5 C s 180 3.902715 7 C s
122 -3.052873 5 C s 176 -3.053033 7 C s
118 2.559380 5 C s 213 2.244754 8 C s
209 2.214435 8 C s 198 -2.122944 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.624783D+01
MO Center= 3.9D-01, 2.8D-01, 3.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.684646 8 C s 184 6.391651 7 C s
238 -4.566428 9 C s 97 -3.602254 4 C s
151 3.234122 6 C s 180 3.030780 7 C s
176 -2.686848 7 C s 234 2.430179 9 C s
201 -2.235906 7 C dyy 203 -2.054727 7 C dzz
Vector 394 Occ=0.000000D+00 E= 3.635079D+01
MO Center= -2.7D-01, 2.2D-01, -3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.492040 4 C s 213 -5.868119 8 C s
93 4.395069 4 C s 43 -3.849350 2 N s
89 -3.650578 4 C s 209 -3.503535 8 C s
205 2.829471 8 C s 116 -2.752461 4 C dzz
111 -2.737450 4 C dxx 114 -2.714112 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.664038D+01
MO Center= 1.2D-01, 4.0D-01, 9.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.539427 7 C s 242 5.418612 9 C s
213 -5.251351 8 C s 238 4.704718 9 C s
155 -4.392915 6 C s 97 -3.866201 4 C s
126 3.830316 5 C s 151 -3.289197 6 C s
234 -2.935124 9 C s 180 2.385971 7 C s
Vector 396 Occ=0.000000D+00 E= 5.102671D+01
MO Center= -7.1D-01, -3.3D-01, -7.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.514389 2 N s 271 -5.115043 10 N s
35 4.235636 2 N s 31 -3.498840 2 N s
267 -3.416180 10 N s 263 2.823851 10 N s
53 -2.171304 2 N dxx 58 -2.169734 2 N dzz
30 2.060757 2 N s 47 -2.058441 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.123804D+01
MO Center= -1.3D-01, -8.4D-01, -5.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.694772 10 N s 39 5.351153 2 N s
267 4.194945 10 N s 263 -3.514635 10 N s
35 3.408918 2 N s 31 -2.834437 2 N s
285 -2.222681 10 N dxx 290 -2.225382 10 N dzz
288 -2.202534 10 N dyy 262 2.064240 10 N s
Vector 398 Occ=0.000000D+00 E= 6.763156D+01
MO Center= 1.2D+00, -1.8D+00, 1.5D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.623608 10 N s 300 5.017342 11 O s
304 -4.841527 11 O s 339 4.425967 13 O s
159 -4.235697 6 C s 343 -3.693846 13 O s
296 3.559024 11 O s 335 3.198393 13 O s
292 -2.994468 11 O s 331 -2.684172 13 O s
Vector 399 Occ=0.000000D+00 E= 6.777314D+01
MO Center= -1.8D+00, 6.1D-01, -2.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.337192 2 N s 68 5.085458 3 O s
10 4.875492 1 O s 14 -4.893873 1 O s
72 -4.860006 3 O s 159 4.725223 6 C s
130 -4.550267 5 C s 133 -3.866458 5 C pz
131 -3.754644 5 C px 101 -3.684787 4 C s
Vector 400 Occ=0.000000D+00 E= 6.788575D+01
MO Center= 1.4D+00, 1.1D-01, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.403777 14 O s 364 4.418949 14 O s
275 4.393610 10 N s 360 -3.753755 14 O s
343 -3.588054 13 O s 339 3.297583 13 O s
43 2.571208 2 N s 359 2.328515 14 O s
382 -2.280468 14 O dxx 385 -2.277887 14 O dyy
Vector 401 Occ=0.000000D+00 E= 6.842662D+01
MO Center= -2.1D+00, 4.9D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.336242 1 O s 72 -8.148886 3 O s
45 -6.675922 2 N py 68 6.173908 3 O s
10 -6.140780 1 O s 6 -3.555303 1 O s
64 3.554456 3 O s 2 3.073851 1 O s
60 -3.078754 3 O s 24 1.957963 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.862492D+01
MO Center= 1.2D+00, -2.0D+00, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.235777 11 O s 343 -8.203059 13 O s
300 -6.873549 11 O s 339 6.112266 13 O s
276 -4.636658 10 N px 278 -4.640001 10 N pz
296 -3.567613 11 O s 335 3.233799 13 O s
292 3.173399 11 O s 130 3.150740 5 C s
center of mass
--------------
x = -0.01824140 y = -0.07107580 z = -0.01267642
moments of inertia (a.u.)
------------------
3067.085053869479 421.741835376841 -1465.235884941998
421.741835376841 2954.360812755199 587.827044376431
-1465.235884941998 587.827044376431 2792.326966963426
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.139056 0.411699 0.411699 -0.962455
1 0 1 0 -1.278255 2.088519 2.088519 -5.455293
1 0 0 1 -0.025427 0.240916 0.240916 -0.507260
2 2 0 0 -69.207993 -374.793013 -374.793013 680.378034
2 1 1 0 -1.310055 105.566379 105.566379 -212.442813
2 1 0 1 -14.257661 -379.076761 -379.076761 743.895862
2 0 2 0 -80.101495 -412.273643 -412.273643 744.445791
2 0 1 1 0.945943 149.126338 149.126338 -297.306733
2 0 0 2 -70.947190 -445.263915 -445.263915 819.580640
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-118760.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 9145.4 date: Tue Jun 1 06:38:30 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25016E-07
Largest S eigenvalue : 8.84822E-06
Time after variat. SCF: 9150.2
Time prior to 1st pass: 9150.3
Total DFT energy = -716.127032810203
One electron energy = -2505.535359745850
Coulomb energy = 1116.960149696272
Exchange-Corr. energy = -90.542448568425
Nuclear repulsion energy = 762.990625807799
Numeric. integr. density = 93.999976352750
Total iterative time = 101.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.068449 3.210836 -4.646409 0.001188 -0.001244 0.001074
2 N -3.395246 1.182391 -3.725064 0.000000 0.000000 0.000000
3 O -4.245376 -0.875806 -4.431838 0.000000 0.000000 0.000000
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 9290.8 date: Tue Jun 1 06:40:55 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24701E-07
Largest S eigenvalue : 8.84734E-06
Time after variat. SCF: 9295.6
Time prior to 1st pass: 9295.7
Total DFT energy = -716.127032692077
One electron energy = -2505.196017710657
Coulomb energy = 1116.791962162336
Exchange-Corr. energy = -90.541131679377
Nuclear repulsion energy = 762.818154535620
Numeric. integr. density = 93.999976063728
Total iterative time = 94.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.088449 3.210836 -4.646409 -0.001195 0.001148 -0.001040
2 N -3.395246 1.182391 -3.725064 0.000000 0.000000 0.000000
3 O -4.245376 -0.875806 -4.431838 0.000000 0.000000 0.000000
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 9428.6 date: Tue Jun 1 06:43:13 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25407E-07
Largest S eigenvalue : 8.84773E-06
Time after variat. SCF: 9433.5
Time prior to 1st pass: 9433.6
Total DFT energy = -716.127015821935
One electron energy = -2505.057811870543
Coulomb energy = 1116.720378123769
Exchange-Corr. energy = -90.537897189729
Nuclear repulsion energy = 762.748315114568
Numeric. integr. density = 93.999976911373
Total iterative time = 163.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.220836 -4.646409 -0.001105 0.004857 -0.001603
2 N -3.395246 1.182391 -3.725064 0.000000 0.000000 0.000000
3 O -4.245376 -0.875806 -4.431838 0.000000 0.000000 0.000000
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 9635.8 date: Tue Jun 1 06:46:40 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24312E-07
Largest S eigenvalue : 8.84773E-06
Time after variat. SCF: 9640.7
Time prior to 1st pass: 9640.8
Total DFT energy = -716.127014005379
One electron energy = -2505.675515444951
Coulomb energy = 1117.032706972583
Exchange-Corr. energy = -90.545750735663
Nuclear repulsion energy = 763.061545202652
Numeric. integr. density = 93.999975528820
Total iterative time = 160.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.200836 -4.646409 0.001155 -0.005099 0.001700
2 N -3.395246 1.182391 -3.725064 0.000000 0.000000 0.000000
3 O -4.245376 -0.875806 -4.431838 0.000000 0.000000 0.000000
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 9840.7 date: Tue Jun 1 06:50:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24973E-07
Largest S eigenvalue : 8.84828E-06
Time after variat. SCF: 9845.5
Time prior to 1st pass: 9845.6
Total DFT energy = -716.127031946585
One electron energy = -2505.579435924420
Coulomb energy = 1116.984866859882
Exchange-Corr. energy = -90.543697597758
Nuclear repulsion energy = 763.011234715712
Numeric. integr. density = 93.999976295029
Total iterative time = 166.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.636409 0.001035 -0.001709 0.001555
2 N -3.395246 1.182391 -3.725064 0.000000 0.000000 0.000000
3 O -4.245376 -0.875806 -4.431838 0.000000 0.000000 0.000000
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 10050.3 date: Tue Jun 1 06:53:34 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24744E-07
Largest S eigenvalue : 8.84727E-06
Time after variat. SCF: 10055.3
Time prior to 1st pass: 10055.4
Total DFT energy = -716.127032265289
One electron energy = -2505.152188382801
Coulomb energy = 1116.767376581220
Exchange-Corr. energy = -90.539897598555
Nuclear repulsion energy = 762.797677134846
Numeric. integr. density = 93.999976114341
Total iterative time = 162.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.656409 -0.001024 0.001600 -0.001532
2 N -3.395246 1.182391 -3.725064 0.000000 0.000000 0.000000
3 O -4.245376 -0.875806 -4.431838 0.000000 0.000000 0.000000
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 10256.2 date: Tue Jun 1 06:57:00 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.26644E-07
Largest S eigenvalue : 8.84374E-06
Time after variat. SCF: 10261.1
Time prior to 1st pass: 10261.2
Total DFT energy = -716.127018846409
One electron energy = -2505.412001178661
Coulomb energy = 1116.897619592759
Exchange-Corr. energy = -90.540763709792
Nuclear repulsion energy = 762.928126449285
Numeric. integr. density = 93.999976298075
Total iterative time = 164.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.001425 0.000855 -0.000742
2 N -3.385246 1.182391 -3.725064 0.004184 0.000274 0.001937
3 O -4.245376 -0.875806 -4.431838 0.000000 0.000000 0.000000
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 10476.5 date: Tue Jun 1 07:00:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.23124E-07
Largest S eigenvalue : 8.85202E-06
Time after variat. SCF: 10481.3
Time prior to 1st pass: 10481.4
Total DFT energy = -716.127019203141
One electron energy = -2505.319410214412
Coulomb energy = 1116.854673506512
Exchange-Corr. energy = -90.542838313282
Nuclear repulsion energy = 762.880555818042
Numeric. integr. density = 93.999976114981
Total iterative time = 165.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.001414 -0.000943 0.000770
2 N -3.405246 1.182391 -3.725064 -0.004133 -0.000213 -0.001887
3 O -4.245376 -0.875806 -4.431838 0.000000 0.000000 0.000000
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 10697.7 date: Tue Jun 1 07:04:22 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.22262E-07
Largest S eigenvalue : 8.84548E-06
Time after variat. SCF: 10702.5
Time prior to 1st pass: 10702.6
Total DFT energy = -716.126997192489
One electron energy = -2505.350574399817
Coulomb energy = 1116.868793977442
Exchange-Corr. energy = -90.541830664201
Nuclear repulsion energy = 762.896613894087
Numeric. integr. density = 93.999976599121
Total iterative time = 160.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000964 -0.003803 0.001324
2 N -3.395246 1.192391 -3.725064 0.000171 0.008482 -0.000395
3 O -4.245376 -0.875806 -4.431838 0.000000 0.000000 0.000000
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 10912.9 date: Tue Jun 1 07:07:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.27427E-07
Largest S eigenvalue : 8.85009E-06
Time after variat. SCF: 10917.7
Time prior to 1st pass: 10917.8
Total DFT energy = -716.126998015173
One electron energy = -2505.383173828776
Coulomb energy = 1116.884554816546
Exchange-Corr. energy = -90.541853496720
Nuclear repulsion energy = 762.913474493777
Numeric. integr. density = 93.999975872374
Total iterative time = 193.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000918 0.003583 -0.001235
2 N -3.395246 1.172391 -3.725064 -0.000255 -0.008396 0.000322
3 O -4.245376 -0.875806 -4.431838 0.000000 0.000000 0.000000
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 11174.7 date: Tue Jun 1 07:12:19 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.27064E-07
Largest S eigenvalue : 8.84361E-06
Time after variat. SCF: 11180.7
Time prior to 1st pass: 11180.8
Total DFT energy = -716.127017492230
One electron energy = -2505.416556266875
Coulomb energy = 1116.899712436603
Exchange-Corr. energy = -90.540705015620
Nuclear repulsion energy = 762.930531353661
Numeric. integr. density = 93.999976276178
Total iterative time = 171.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000762 0.001201 -0.001715
2 N -3.395246 1.182391 -3.715064 0.001928 -0.000325 0.004446
3 O -4.245376 -0.875806 -4.431838 0.000000 0.000000 0.000000
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 11402.6 date: Tue Jun 1 07:16:07 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.22683E-07
Largest S eigenvalue : 8.85212E-06
Time after variat. SCF: 11407.5
Time prior to 1st pass: 11407.6
Total DFT energy = -716.127018049630
One electron energy = -2505.315119546582
Coulomb energy = 1116.852753607916
Exchange-Corr. energy = -90.542902611058
Nuclear repulsion energy = 762.878250500094
Numeric. integr. density = 93.999976158807
Total iterative time = 167.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000772 -0.001312 0.001736
2 N -3.395246 1.182391 -3.735064 -0.001895 0.000432 -0.004373
3 O -4.245376 -0.875806 -4.431838 0.000000 0.000000 0.000000
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 11627.5 date: Tue Jun 1 07:19:52 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24012E-07
Largest S eigenvalue : 8.84812E-06
Time after variat. SCF: 11632.4
Time prior to 1st pass: 11632.5
Total DFT energy = -716.127031539230
One electron energy = -2505.568418854951
Coulomb energy = 1116.976215761977
Exchange-Corr. energy = -90.542765084005
Nuclear repulsion energy = 763.007936637749
Numeric. integr. density = 93.999976588881
Total iterative time = 101.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000327 0.000102 0.000058
2 N -3.395246 1.182391 -3.725064 -0.001544 -0.001337 -0.000681
3 O -4.235376 -0.875806 -4.431838 0.001391 0.001574 0.001020
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 11795.4 date: Tue Jun 1 07:22:40 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25703E-07
Largest S eigenvalue : 8.84739E-06
Time after variat. SCF: 11800.3
Time prior to 1st pass: 11800.4
Total DFT energy = -716.127033267540
One electron energy = -2505.159146984020
Coulomb energy = 1116.771237274798
Exchange-Corr. energy = -90.540047390592
Nuclear repulsion energy = 762.800923832273
Numeric. integr. density = 93.999975822618
Total iterative time = 168.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000370 -0.000063 -0.000092
2 N -3.395246 1.182391 -3.725064 0.001551 0.001194 0.000735
3 O -4.255376 -0.875806 -4.431838 -0.001321 -0.001451 -0.000981
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 12030.4 date: Tue Jun 1 07:26:35 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25213E-07
Largest S eigenvalue : 8.85006E-06
Time after variat. SCF: 12035.5
Time prior to 1st pass: 12035.6
Total DFT energy = -716.127014691544
One electron energy = -2505.650472043255
Coulomb energy = 1117.019728236623
Exchange-Corr. energy = -90.545764423591
Nuclear repulsion energy = 763.049493538679
Numeric. integr. density = 93.999976637177
Total iterative time = 163.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000137 -0.001253 0.000010
2 N -3.395246 1.182391 -3.725064 -0.001135 -0.003692 -0.000913
3 O -4.245376 -0.865806 -4.431838 0.001525 0.005031 0.001155
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 12257.6 date: Tue Jun 1 07:30:22 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24498E-07
Largest S eigenvalue : 8.84543E-06
Time after variat. SCF: 12262.6
Time prior to 1st pass: 12262.7
Total DFT energy = -716.127015607241
One electron energy = -2505.082850554339
Coulomb energy = 1116.733341229794
Exchange-Corr. energy = -90.537882778756
Nuclear repulsion energy = 762.760376496060
Numeric. integr. density = 93.999975811805
Total iterative time = 163.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000129 0.001147 0.000011
2 N -3.395246 1.182391 -3.725064 0.001093 0.003640 0.000900
3 O -4.245376 -0.885806 -4.431838 -0.001429 -0.004835 -0.001093
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 12486.5 date: Tue Jun 1 07:34:11 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.23922E-07
Largest S eigenvalue : 8.84790E-06
Time after variat. SCF: 12491.7
Time prior to 1st pass: 12491.8
Total DFT energy = -716.127032416171
One electron energy = -2505.555109295562
Coulomb energy = 1116.969903861437
Exchange-Corr. energy = -90.542477928885
Nuclear repulsion energy = 763.000650946839
Numeric. integr. density = 93.999976595623
Total iterative time = 99.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000079 0.000237 0.000342
2 N -3.395246 1.182391 -3.725064 -0.000722 -0.001115 -0.001420
3 O -4.245376 -0.875806 -4.421838 0.001033 0.001213 0.001256
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 12651.7 date: Tue Jun 1 07:36:56 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25791E-07
Largest S eigenvalue : 8.84760E-06
Time after variat. SCF: 12656.6
Time prior to 1st pass: 12656.7
Total DFT energy = -716.127032327718
One electron energy = -2505.176394564565
Coulomb energy = 1116.782294916636
Exchange-Corr. energy = -90.541103740909
Nuclear repulsion energy = 762.808171061121
Numeric. integr. density = 93.999975831658
Total iterative time = 97.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000081 -0.000316 -0.000320
2 N -3.395246 1.182391 -3.725064 0.000733 0.001181 0.001460
3 O -4.245376 -0.875806 -4.441838 -0.000990 -0.001159 -0.001246
4 C -1.504969 1.234809 -1.719120 0.000000 0.000000 0.000000
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 12814.8 date: Tue Jun 1 07:39:39 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.20918E-07
Largest S eigenvalue : 8.84769E-06
Time after variat. SCF: 12820.0
Time prior to 1st pass: 12820.1
Total DFT energy = -716.127024843581
One electron energy = -2505.393913624567
Coulomb energy = 1116.892408400402
Exchange-Corr. energy = -90.542096754318
Nuclear repulsion energy = 762.916577134903
Numeric. integr. density = 93.999976915381
Total iterative time = 163.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000059 0.000224 -0.000283
2 N -3.395246 1.182391 -3.725064 -0.000878 -0.000010 -0.000055
3 O -4.245376 -0.875806 -4.431838 -0.000089 -0.000268 -0.000292
4 C -1.494969 1.234809 -1.719120 0.002977 0.000016 0.001851
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 13057.6 date: Tue Jun 1 07:43:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.30076E-07
Largest S eigenvalue : 8.84867E-06
Time after variat. SCF: 13062.7
Time prior to 1st pass: 13062.8
Total DFT energy = -716.127024969962
One electron energy = -2505.337896110322
Coulomb energy = 1116.859941850805
Exchange-Corr. energy = -90.541500380777
Nuclear repulsion energy = 762.892429670333
Numeric. integr. density = 93.999975551859
Total iterative time = 163.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000059 -0.000318 0.000311
2 N -3.395246 1.182391 -3.725064 0.000921 0.000107 0.000118
3 O -4.245376 -0.875806 -4.431838 0.000118 0.000305 0.000303
4 C -1.514969 1.234809 -1.719120 -0.002993 0.000095 -0.001915
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 13296.4 date: Tue Jun 1 07:47:41 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.33916E-07
Largest S eigenvalue : 8.84169E-06
Time after variat. SCF: 13301.4
Time prior to 1st pass: 13301.5
Total DFT energy = -716.127003119544
One electron energy = -2505.326174477271
Coulomb energy = 1116.856352311981
Exchange-Corr. energy = -90.541499614749
Nuclear repulsion energy = 762.884318660494
Numeric. integr. density = 93.999976155366
Total iterative time = 166.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000335 -0.000170 0.000401
2 N -3.395246 1.182391 -3.725064 -0.000063 -0.001115 -0.000026
3 O -4.245376 -0.875806 -4.431838 -0.000309 -0.000044 -0.000314
4 C -1.504969 1.244809 -1.719120 -0.000008 0.007287 -0.000607
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 13545.2 date: Tue Jun 1 07:51:49 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.15058E-07
Largest S eigenvalue : 8.85440E-06
Time after variat. SCF: 13550.4
Time prior to 1st pass: 13550.5
Total DFT energy = -716.127004045489
One electron energy = -2505.406540288751
Coulomb energy = 1116.896552231306
Exchange-Corr. energy = -90.542138323343
Nuclear repulsion energy = 762.925122335298
Numeric. integr. density = 93.999976291282
Total iterative time = 166.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000338 0.000088 -0.000378
2 N -3.395246 1.182391 -3.725064 0.000083 0.001191 0.000065
3 O -4.245376 -0.875806 -4.431838 0.000340 0.000087 0.000325
4 C -1.504969 1.224809 -1.719120 0.000083 -0.007206 0.000639
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 13792.3 date: Tue Jun 1 07:55:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.19426E-07
Largest S eigenvalue : 8.84745E-06
Time after variat. SCF: 13797.3
Time prior to 1st pass: 13797.4
Total DFT energy = -716.127023612663
One electron energy = -2505.399733504996
Coulomb energy = 1116.895431116719
Exchange-Corr. energy = -90.542149656143
Nuclear repulsion energy = 762.919428431757
Numeric. integr. density = 93.999976949518
Total iterative time = 165.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000302 0.000273 -0.000145
2 N -3.395246 1.182391 -3.725064 -0.000061 0.000018 -0.000868
3 O -4.245376 -0.875806 -4.431838 -0.000278 -0.000260 -0.000079
4 C -1.504969 1.234809 -1.709120 0.001876 -0.000568 0.003247
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 14040.1 date: Tue Jun 1 08:00:04 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.31267E-07
Largest S eigenvalue : 8.84881E-06
Time after variat. SCF: 14045.3
Time prior to 1st pass: 14045.4
Total DFT energy = -716.127023231752
One electron energy = -2505.332250441146
Coulomb energy = 1116.856999956301
Exchange-Corr. energy = -90.541449019991
Nuclear repulsion energy = 762.889676273085
Numeric. integr. density = 93.999975514235
Total iterative time = 169.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000305 -0.000369 0.000172
2 N -3.395246 1.182391 -3.725064 0.000110 0.000081 0.000932
3 O -4.245376 -0.875806 -4.431838 0.000309 0.000297 0.000087
4 C -1.504969 1.234809 -1.729120 -0.001890 0.000666 -0.003317
5 C -0.482816 3.559391 -0.851528 0.000000 0.000000 0.000000
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 14287.5 date: Tue Jun 1 08:04:12 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24594E-07
Largest S eigenvalue : 8.85050E-06
Time after variat. SCF: 14292.3
Time prior to 1st pass: 14292.4
Total DFT energy = -716.127021170932
One electron energy = -2505.382200025734
Coulomb energy = 1116.884486534264
Exchange-Corr. energy = -90.542096197232
Nuclear repulsion energy = 762.912788517770
Numeric. integr. density = 93.999975300393
Total iterative time = 167.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000001 -0.000110 0.000007
2 N -3.395246 1.182391 -3.725064 -0.000209 -0.000101 -0.000158
3 O -4.245376 -0.875806 -4.431838 0.000030 0.000035 -0.000025
4 C -1.504969 1.234809 -1.719120 -0.000917 -0.000150 -0.000302
5 C -0.472816 3.559391 -0.851528 0.003736 -0.000345 0.002550
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 14555.3 date: Tue Jun 1 08:08:40 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25738E-07
Largest S eigenvalue : 8.84481E-06
Time after variat. SCF: 14560.1
Time prior to 1st pass: 14560.2
Total DFT energy = -716.127021191410
One electron energy = -2505.349838370679
Coulomb energy = 1116.868049171436
Exchange-Corr. energy = -90.541509776223
Nuclear repulsion energy = 762.896277784055
Numeric. integr. density = 93.999977229459
Total iterative time = 162.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000002 0.000024 0.000016
2 N -3.395246 1.182391 -3.725064 0.000230 0.000194 0.000198
3 O -4.245376 -0.875806 -4.431838 -0.000001 0.000002 0.000034
4 C -1.504969 1.234809 -1.719120 0.000928 0.000267 0.000268
5 C -0.492816 3.559391 -0.851528 -0.003714 0.000249 -0.002521
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 14806.6 date: Tue Jun 1 08:12:51 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.26627E-07
Largest S eigenvalue : 8.84520E-06
Time after variat. SCF: 14811.7
Time prior to 1st pass: 14811.8
Total DFT energy = -716.127007341649
One electron energy = -2505.165405849444
Coulomb energy = 1116.777408041967
Exchange-Corr. energy = -90.540742689016
Nuclear repulsion energy = 762.801733154844
Numeric. integr. density = 93.999974570730
Total iterative time = 99.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000007 -0.000112 0.000028
2 N -3.395246 1.182391 -3.725064 -0.000140 0.000277 -0.000166
3 O -4.245376 -0.875806 -4.431838 0.000067 -0.000003 0.000066
4 C -1.504969 1.234809 -1.719120 -0.000516 -0.002265 -0.000415
5 C -0.482816 3.569391 -0.851528 -0.000339 0.006150 -0.000809
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 14997.9 date: Tue Jun 1 08:16:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.23118E-07
Largest S eigenvalue : 8.84717E-06
Time after variat. SCF: 15002.8
Time prior to 1st pass: 15002.9
Total DFT energy = -716.127006328921
One electron energy = -2505.566944623620
Coulomb energy = 1116.975158738052
Exchange-Corr. energy = -90.542853108034
Nuclear repulsion energy = 763.007632664680
Numeric. integr. density = 93.999977838621
Total iterative time = 100.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000008 0.000024 -0.000003
2 N -3.395246 1.182391 -3.725064 0.000163 -0.000196 0.000208
3 O -4.245376 -0.875806 -4.431838 -0.000032 0.000051 -0.000052
4 C -1.504969 1.234809 -1.719120 0.000565 0.002432 0.000408
5 C -0.482816 3.549391 -0.851528 0.000242 -0.006260 0.000712
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 15185.6 date: Tue Jun 1 08:19:10 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24362E-07
Largest S eigenvalue : 8.85073E-06
Time after variat. SCF: 15190.8
Time prior to 1st pass: 15190.9
Total DFT energy = -716.127019070473
One electron energy = -2505.402714234368
Coulomb energy = 1116.894804842503
Exchange-Corr. energy = -90.542192839445
Nuclear repulsion energy = 762.923083160837
Numeric. integr. density = 93.999975413104
Total iterative time = 165.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000014 -0.000103 0.000015
2 N -3.395246 1.182391 -3.725064 -0.000167 -0.000135 -0.000193
3 O -4.245376 -0.875806 -4.431838 -0.000020 0.000037 0.000008
4 C -1.504969 1.234809 -1.719120 -0.000245 -0.000004 -0.000918
5 C -0.482816 3.559391 -0.841528 0.002547 -0.000809 0.004151
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 15435.4 date: Tue Jun 1 08:23:20 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25892E-07
Largest S eigenvalue : 8.84423E-06
Time after variat. SCF: 15440.3
Time prior to 1st pass: 15440.4
Total DFT energy = -716.127019187721
One electron energy = -2505.329407714412
Coulomb energy = 1116.857767147918
Exchange-Corr. energy = -90.541415844447
Nuclear repulsion energy = 762.886037223220
Numeric. integr. density = 93.999977132375
Total iterative time = 166.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000012 0.000017 0.000009
2 N -3.395246 1.182391 -3.725064 0.000191 0.000228 0.000231
3 O -4.245376 -0.875806 -4.431838 0.000049 0.000001 0.000001
4 C -1.504969 1.234809 -1.719120 0.000259 0.000116 0.000877
5 C -0.482816 3.559391 -0.861528 -0.002523 0.000728 -0.004118
6 C 1.316413 3.738997 1.044168 0.000000 0.000000 0.000000
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 15693.8 date: Tue Jun 1 08:27:38 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25363E-07
Largest S eigenvalue : 8.80750E-06
Time after variat. SCF: 15698.7
Time prior to 1st pass: 15698.8
Total DFT energy = -716.127025392261
One electron energy = -2505.292657044267
Coulomb energy = 1116.839029369039
Exchange-Corr. energy = -90.540697742933
Nuclear repulsion energy = 762.867300025901
Numeric. integr. density = 93.999976430079
Total iterative time = 166.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000008 -0.000021 0.000003
2 N -3.395246 1.182391 -3.725064 0.000069 -0.000022 0.000033
3 O -4.245376 -0.875806 -4.431838 -0.000012 0.000008 -0.000009
4 C -1.504969 1.234809 -1.719120 -0.000060 -0.000311 -0.000263
5 C -0.482816 3.559391 -0.851528 -0.001844 -0.000100 -0.001460
6 C 1.326413 3.738997 1.044168 0.002882 -0.000436 0.002425
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 15956.3 date: Tue Jun 1 08:32:01 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24843E-07
Largest S eigenvalue : 8.89134E-06
Time after variat. SCF: 15961.2
Time prior to 1st pass: 15961.3
Total DFT energy = -716.127025279829
One electron energy = -2505.439158769876
Coulomb energy = 1116.913279842895
Exchange-Corr. energy = -90.542905981915
Nuclear repulsion energy = 762.941759629066
Numeric. integr. density = 93.999976001484
Total iterative time = 166.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000003 -0.000058 0.000017
2 N -3.395246 1.182391 -3.725064 -0.000049 0.000098 0.000005
3 O -4.245376 -0.875806 -4.431838 0.000041 0.000033 0.000018
4 C -1.504969 1.234809 -1.719120 0.000071 0.000420 0.000227
5 C -0.482816 3.559391 -0.851528 0.001863 0.000012 0.001503
6 C 1.306413 3.738997 1.044168 -0.002915 0.000493 -0.002466
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 16213.1 date: Tue Jun 1 08:36:17 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.26511E-07
Largest S eigenvalue : 9.00430E-06
Time after variat. SCF: 16218.0
Time prior to 1st pass: 16218.1
Total DFT energy = -716.127022788927
One electron energy = -2505.117592549069
Coulomb energy = 1116.748822898101
Exchange-Corr. energy = -90.539382589242
Nuclear repulsion energy = 762.781129451283
Numeric. integr. density = 93.999976927585
Total iterative time = 167.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000000 -0.000017 0.000010
2 N -3.395246 1.182391 -3.725064 -0.000020 -0.000039 -0.000002
3 O -4.245376 -0.875806 -4.431838 0.000002 0.000030 -0.000010
4 C -1.504969 1.234809 -1.719120 -0.000170 0.000268 -0.000212
5 C -0.482816 3.559391 -0.851528 -0.000012 -0.000942 0.000030
6 C 1.316413 3.748997 1.044168 -0.000448 0.003382 -0.000730
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 16471.5 date: Tue Jun 1 08:40:36 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.23180E-07
Largest S eigenvalue : 8.68598E-06
Time after variat. SCF: 16476.4
Time prior to 1st pass: 16476.5
Total DFT energy = -716.127023040393
One electron energy = -2505.615042847569
Coulomb energy = 1117.004041572898
Exchange-Corr. energy = -90.544236150329
Nuclear repulsion energy = 763.028214384607
Numeric. integr. density = 93.999975498172
Total iterative time = 167.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000004 -0.000065 0.000011
2 N -3.395246 1.182391 -3.725064 0.000041 0.000124 0.000040
3 O -4.245376 -0.875806 -4.431838 0.000025 0.000006 0.000018
4 C -1.504969 1.234809 -1.719120 0.000182 -0.000165 0.000173
5 C -0.482816 3.559391 -0.851528 -0.000005 0.000853 -0.000043
6 C 1.316413 3.728997 1.044168 0.000487 -0.003381 0.000784
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 16734.3 date: Tue Jun 1 08:44:58 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25340E-07
Largest S eigenvalue : 8.79087E-06
Time after variat. SCF: 16739.2
Time prior to 1st pass: 16739.3
Total DFT energy = -716.127023310640
One electron energy = -2505.311734175292
Coulomb energy = 1116.848877367024
Exchange-Corr. energy = -90.540865213184
Nuclear repulsion energy = 762.876698710812
Numeric. integr. density = 93.999976374878
Total iterative time = 166.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000008 -0.000022 0.000002
2 N -3.395246 1.182391 -3.725064 0.000020 -0.000012 0.000086
3 O -4.245376 -0.875806 -4.431838 0.000000 0.000005 -0.000021
4 C -1.504969 1.234809 -1.719120 -0.000255 -0.000336 -0.000066
5 C -0.482816 3.559391 -0.851528 -0.001465 -0.000062 -0.002019
6 C 1.316413 3.738997 1.054168 0.002423 -0.000733 0.003294
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 16992.1 date: Tue Jun 1 08:49:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24806E-07
Largest S eigenvalue : 8.90746E-06
Time after variat. SCF: 16997.0
Time prior to 1st pass: 16997.0
Total DFT energy = -716.127023238377
One electron energy = -2505.420251983684
Coulomb energy = 1116.903521962461
Exchange-Corr. energy = -90.542743522687
Nuclear repulsion energy = 762.932450305532
Numeric. integr. density = 93.999976060694
Total iterative time = 165.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000003 -0.000057 0.000018
2 N -3.395246 1.182391 -3.725064 -0.000001 0.000088 -0.000048
3 O -4.245376 -0.875806 -4.431838 0.000029 0.000037 0.000030
4 C -1.504969 1.234809 -1.719120 0.000270 0.000444 0.000026
5 C -0.482816 3.559391 -0.851528 0.001506 -0.000025 0.002051
6 C 1.316413 3.738997 1.034168 -0.002468 0.000780 -0.003328
7 C 2.072249 1.401759 2.069017 0.000000 0.000000 0.000000
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 17257.4 date: Tue Jun 1 08:53:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.26897E-07
Largest S eigenvalue : 8.95581E-06
Time after variat. SCF: 17262.3
Time prior to 1st pass: 17262.4
Total DFT energy = -716.127020876278
One electron energy = -2505.320854315072
Coulomb energy = 1116.852291647305
Exchange-Corr. energy = -90.541856517246
Nuclear repulsion energy = 762.883398308735
Numeric. integr. density = 93.999975175243
Total iterative time = 164.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000004 -0.000061 0.000023
2 N -3.395246 1.182391 -3.725064 -0.000019 0.000046 -0.000048
3 O -4.245376 -0.875806 -4.431838 0.000023 0.000047 0.000028
4 C -1.504969 1.234809 -1.719120 0.000019 0.000101 0.000042
5 C -0.482816 3.559391 -0.851528 -0.000261 0.000163 -0.000194
6 C 1.316413 3.738997 1.044168 -0.000814 0.000288 -0.000239
7 C 2.082249 1.401759 2.069017 0.003797 0.000059 0.002244
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 17525.6 date: Tue Jun 1 08:58:10 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.23914E-07
Largest S eigenvalue : 8.75446E-06
Time after variat. SCF: 17530.4
Time prior to 1st pass: 17530.5
Total DFT energy = -716.127020773767
One electron energy = -2505.410724084904
Coulomb energy = 1116.899866050360
Exchange-Corr. energy = -90.541763414695
Nuclear repulsion energy = 762.925600675473
Numeric. integr. density = 93.999977129693
Total iterative time = 163.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000009 -0.000019 -0.000003
2 N -3.395246 1.182391 -3.725064 0.000041 0.000038 0.000087
3 O -4.245376 -0.875806 -4.431838 0.000004 -0.000011 -0.000021
4 C -1.504969 1.234809 -1.719120 -0.000008 0.000006 -0.000080
5 C -0.482816 3.559391 -0.851528 0.000252 -0.000255 0.000193
6 C 1.316413 3.738997 1.044168 0.000813 -0.000228 0.000246
7 C 2.062249 1.401759 2.069017 -0.003782 -0.000080 -0.002244
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 17794.8 date: Tue Jun 1 09:02:39 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25473E-07
Largest S eigenvalue : 8.69513E-06
Time after variat. SCF: 17799.7
Time prior to 1st pass: 17799.8
Total DFT energy = -716.127012411396
One electron energy = -2505.282097637264
Coulomb energy = 1116.835604178898
Exchange-Corr. energy = -90.541824545698
Nuclear repulsion energy = 762.861305592668
Numeric. integr. density = 93.999976005122
Total iterative time = 169.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000026 -0.000098 0.000045
2 N -3.395246 1.182391 -3.725064 -0.000049 0.000057 -0.000042
3 O -4.245376 -0.875806 -4.431838 -0.000004 0.000008 -0.000016
4 C -1.504969 1.234809 -1.719120 0.000103 -0.000283 0.000114
5 C -0.482816 3.559391 -0.851528 0.000127 0.000061 0.000119
6 C 1.316413 3.738997 1.044168 0.000433 -0.002234 0.000622
7 C 2.072249 1.411759 2.069017 0.000026 0.005471 -0.000349
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 18061.0 date: Tue Jun 1 09:07:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24195E-07
Largest S eigenvalue : 9.00064E-06
Time after variat. SCF: 18066.3
Time prior to 1st pass: 18066.4
Total DFT energy = -716.127012415967
One electron energy = -2505.450729101424
Coulomb energy = 1116.917373629248
Exchange-Corr. energy = -90.541812935651
Nuclear repulsion energy = 762.948155991860
Numeric. integr. density = 93.999976518309
Total iterative time = 161.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000028 0.000012 -0.000022
2 N -3.395246 1.182391 -3.725064 0.000067 0.000030 0.000077
3 O -4.245376 -0.875806 -4.431838 0.000032 0.000029 0.000024
4 C -1.504969 1.234809 -1.719120 -0.000091 0.000387 -0.000152
5 C -0.482816 3.559391 -0.851528 -0.000137 -0.000153 -0.000123
6 C 1.316413 3.738997 1.044168 -0.000406 0.002234 -0.000582
7 C 2.072249 1.391759 2.069017 -0.000107 -0.005492 0.000246
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 18329.0 date: Tue Jun 1 09:11:33 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.26519E-07
Largest S eigenvalue : 8.97360E-06
Time after variat. SCF: 18334.0
Time prior to 1st pass: 18334.1
Total DFT energy = -716.127019511519
One electron energy = -2505.326056862848
Coulomb energy = 1116.854683844876
Exchange-Corr. energy = -90.541862930348
Nuclear repulsion energy = 762.886216436801
Numeric. integr. density = 93.999975150151
Total iterative time = 163.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000006 -0.000059 0.000017
2 N -3.395246 1.182391 -3.725064 -0.000051 0.000050 -0.000014
3 O -4.245376 -0.875806 -4.431838 0.000042 0.000047 0.000015
4 C -1.504969 1.234809 -1.719120 0.000062 0.000131 -0.000015
5 C -0.482816 3.559391 -0.851528 -0.000190 0.000157 -0.000312
6 C 1.316413 3.738997 1.044168 -0.000255 0.000459 -0.000921
7 C 2.072249 1.401759 2.079017 0.002256 -0.000300 0.004083
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 18588.5 date: Tue Jun 1 09:15:53 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24156E-07
Largest S eigenvalue : 8.73576E-06
Time after variat. SCF: 18593.3
Time prior to 1st pass: 18593.4
Total DFT energy = -716.127019236047
One electron energy = -2505.405734135524
Coulomb energy = 1116.897597155728
Exchange-Corr. energy = -90.541757757018
Nuclear repulsion energy = 762.922875500766
Numeric. integr. density = 93.999977142419
Total iterative time = 163.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000011 -0.000023 0.000003
2 N -3.395246 1.182391 -3.725064 0.000072 0.000036 0.000052
3 O -4.245376 -0.875806 -4.431838 -0.000016 -0.000012 -0.000008
4 C -1.504969 1.234809 -1.719120 -0.000049 -0.000024 -0.000024
5 C -0.482816 3.559391 -0.851528 0.000184 -0.000249 0.000309
6 C 1.316413 3.738997 1.044168 0.000260 -0.000406 0.000926
7 C 2.072249 1.401759 2.059017 -0.002234 0.000289 -0.004077
8 C 1.059977 -0.964575 1.221608 0.000000 0.000000 0.000000
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 18853.0 date: Tue Jun 1 09:20:17 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.34568E-07
Largest S eigenvalue : 8.81851E-06
Time after variat. SCF: 18858.1
Time prior to 1st pass: 18858.2
Total DFT energy = -716.127020902250
One electron energy = -2505.358765011772
Coulomb energy = 1116.872272051685
Exchange-Corr. energy = -90.541568539109
Nuclear repulsion energy = 762.901040596947
Numeric. integr. density = 93.999976272238
Total iterative time = 165.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000036 -0.000014 -0.000009
2 N -3.395246 1.182391 -3.725064 0.000187 0.000085 0.000065
3 O -4.245376 -0.875806 -4.431838 -0.000027 -0.000044 -0.000003
4 C -1.504969 1.234809 -1.719120 -0.000154 0.000470 -0.000301
5 C -0.482816 3.559391 -0.851528 -0.000148 -0.000213 -0.000110
6 C 1.316413 3.738997 1.044168 0.000260 -0.000032 0.000122
7 C 2.072249 1.401759 2.069017 -0.001113 -0.000272 -0.000471
8 C 1.069977 -0.964575 1.221608 0.003811 0.000670 0.002741
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 19114.5 date: Tue Jun 1 09:24:39 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.16641E-07
Largest S eigenvalue : 8.87935E-06
Time after variat. SCF: 19119.4
Time prior to 1st pass: 19119.5
Total DFT energy = -716.127020282644
One electron energy = -2505.372927555769
Coulomb energy = 1116.880061751329
Exchange-Corr. energy = -90.542011620639
Nuclear repulsion energy = 762.907857142435
Numeric. integr. density = 93.999976218008
Total iterative time = 165.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000034 -0.000073 0.000033
2 N -3.395246 1.182391 -3.725064 -0.000170 0.000010 -0.000032
3 O -4.245376 -0.875806 -4.431838 0.000054 0.000076 0.000010
4 C -1.504969 1.234809 -1.719120 0.000167 -0.000363 0.000264
5 C -0.482816 3.559391 -0.851528 0.000140 0.000124 0.000107
6 C 1.316413 3.738997 1.044168 -0.000259 0.000097 -0.000116
7 C 2.072249 1.401759 2.069017 0.001095 0.000253 0.000428
8 C 1.049977 -0.964575 1.221608 -0.003879 -0.000621 -0.002774
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 19383.4 date: Tue Jun 1 09:29:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.22486E-07
Largest S eigenvalue : 8.84089E-06
Time after variat. SCF: 19388.3
Time prior to 1st pass: 19388.4
Total DFT energy = -716.127014902126
One electron energy = -2505.383692229513
Coulomb energy = 1116.886787221928
Exchange-Corr. energy = -90.541779085408
Nuclear repulsion energy = 762.911669190867
Numeric. integr. density = 93.999977189191
Total iterative time = 164.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000023 -0.000022 0.000034
2 N -3.395246 1.182391 -3.725064 0.000017 -0.000040 0.000047
3 O -4.245376 -0.875806 -4.431838 0.000013 0.000032 -0.000001
4 C -1.504969 1.234809 -1.719120 0.000168 0.000001 0.000163
5 C -0.482816 3.559391 -0.851528 0.000038 -0.000076 0.000043
6 C 1.316413 3.738997 1.044168 0.000044 -0.000231 0.000089
7 C 2.072249 1.401759 2.069017 -0.000477 -0.001882 -0.000397
8 C 1.059977 -0.954575 1.221608 0.000648 0.004968 0.000351
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 19649.8 date: Tue Jun 1 09:33:34 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.27247E-07
Largest S eigenvalue : 8.85452E-06
Time after variat. SCF: 19654.7
Time prior to 1st pass: 19654.7
Total DFT energy = -716.127015205116
One electron energy = -2505.349419736720
Coulomb energy = 1116.866269393899
Exchange-Corr. energy = -90.541858133365
Nuclear repulsion energy = 762.897993271070
Numeric. integr. density = 93.999975289283
Total iterative time = 164.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000027 -0.000063 -0.000012
2 N -3.395246 1.182391 -3.725064 0.000005 0.000128 -0.000008
3 O -4.245376 -0.875806 -4.431838 0.000014 0.000005 0.000008
4 C -1.504969 1.234809 -1.719120 -0.000158 0.000111 -0.000205
5 C -0.482816 3.559391 -0.851528 -0.000048 -0.000019 -0.000047
6 C 1.316413 3.738997 1.044168 -0.000040 0.000295 -0.000081
7 C 2.072249 1.401759 2.069017 0.000423 0.001818 0.000329
8 C 1.059977 -0.974575 1.221608 -0.000638 -0.004939 -0.000296
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 19918.7 date: Tue Jun 1 09:38:03 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.35630E-07
Largest S eigenvalue : 8.81833E-06
Time after variat. SCF: 19923.6
Time prior to 1st pass: 19923.7
Total DFT energy = -716.127019464139
One electron energy = -2505.356519625372
Coulomb energy = 1116.870983965273
Exchange-Corr. energy = -90.541550901303
Nuclear repulsion energy = 762.900067097262
Numeric. integr. density = 93.999976164010
Total iterative time = 164.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000021 -0.000017 -0.000030
2 N -3.395246 1.182391 -3.725064 0.000058 0.000107 0.000193
3 O -4.245376 -0.875806 -4.431838 0.000002 -0.000051 -0.000031
4 C -1.504969 1.234809 -1.719120 -0.000250 0.000509 -0.000269
5 C -0.482816 3.559391 -0.851528 -0.000133 -0.000224 -0.000148
6 C 1.316413 3.738997 1.044168 0.000111 0.000008 0.000275
7 C 2.072249 1.401759 2.069017 -0.000445 -0.000170 -0.001118
8 C 1.059977 -0.964575 1.231608 0.002720 0.000344 0.004077
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 20185.8 date: Tue Jun 1 09:42:30 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.15087E-07
Largest S eigenvalue : 8.87941E-06
Time after variat. SCF: 20190.6
Time prior to 1st pass: 20190.7
Total DFT energy = -716.127019241925
One electron energy = -2505.375368391101
Coulomb energy = 1116.881465400030
Exchange-Corr. energy = -90.542041460458
Nuclear repulsion energy = 762.908925209604
Numeric. integr. density = 93.999976344787
Total iterative time = 163.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000019 -0.000071 0.000054
2 N -3.395246 1.182391 -3.725064 -0.000042 -0.000015 -0.000161
3 O -4.245376 -0.875806 -4.431838 0.000026 0.000085 0.000039
4 C -1.504969 1.234809 -1.719120 0.000265 -0.000404 0.000233
5 C -0.482816 3.559391 -0.851528 0.000124 0.000135 0.000144
6 C 1.316413 3.738997 1.044168 -0.000110 0.000059 -0.000271
7 C 2.072249 1.401759 2.069017 0.000421 0.000155 0.001081
8 C 1.059977 -0.964575 1.211608 -0.002797 -0.000305 -0.004110
9 C -0.751657 -1.031100 -0.699879 0.000000 0.000000 0.000000
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 20452.4 date: Tue Jun 1 09:46:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.22133E-07
Largest S eigenvalue : 8.83804E-06
Time after variat. SCF: 20457.3
Time prior to 1st pass: 20457.4
Total DFT energy = -716.127018836973
One electron energy = -2505.426092760126
Coulomb energy = 1116.904884238857
Exchange-Corr. energy = -90.542190287141
Nuclear repulsion energy = 762.936379971436
Numeric. integr. density = 93.999976121049
Total iterative time = 98.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000027 0.000030 -0.000070
2 N -3.395246 1.182391 -3.725064 -0.000253 0.000096 -0.000190
3 O -4.245376 -0.875806 -4.431838 0.000041 0.000144 -0.000007
4 C -1.504969 1.234809 -1.719120 -0.000933 0.000427 -0.000423
5 C -0.482816 3.559391 -0.851528 0.000246 -0.000008 0.000160
6 C 1.316413 3.738997 1.044168 -0.000122 0.000159 -0.000102
7 C 2.072249 1.401759 2.069017 -0.000069 -0.000458 -0.000089
8 C 1.059977 -0.964575 1.221608 -0.001756 -0.000080 -0.001265
9 C -0.741657 -1.031100 -0.699879 0.003935 0.000352 0.002774
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 20654.8 date: Tue Jun 1 09:50:19 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.29638E-07
Largest S eigenvalue : 8.85838E-06
Time after variat. SCF: 20659.7
Time prior to 1st pass: 20659.8
Total DFT energy = -716.127018816548
One electron energy = -2505.305681934935
Coulomb energy = 1116.847418265770
Exchange-Corr. energy = -90.541387109990
Nuclear repulsion energy = 762.872631962607
Numeric. integr. density = 93.999976301727
Total iterative time = 111.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000024 -0.000111 0.000092
2 N -3.395246 1.182391 -3.725064 0.000266 -0.000029 0.000225
3 O -4.245376 -0.875806 -4.431838 -0.000005 -0.000096 0.000022
4 C -1.504969 1.234809 -1.719120 0.000943 -0.000324 0.000388
5 C -0.482816 3.559391 -0.851528 -0.000260 -0.000083 -0.000169
6 C 1.316413 3.738997 1.044168 0.000123 -0.000092 0.000106
7 C 2.072249 1.401759 2.069017 0.000042 0.000438 0.000041
8 C 1.059977 -0.964575 1.221608 0.001683 0.000120 0.001219
9 C -0.761657 -1.031100 -0.699879 -0.003886 -0.000483 -0.002698
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 20877.0 date: Tue Jun 1 09:54:01 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.15494E-07
Largest S eigenvalue : 8.83447E-06
Time after variat. SCF: 20884.4
Time prior to 1st pass: 20884.5
Total DFT energy = -716.127002083724
One electron energy = -2505.492661795588
Coulomb energy = 1116.940135516569
Exchange-Corr. energy = -90.542675222818
Nuclear repulsion energy = 762.968199418113
Numeric. integr. density = 93.999976361073
Total iterative time = 163.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000066 0.000032 -0.000060
2 N -3.395246 1.182391 -3.725064 0.000200 0.000142 0.000205
3 O -4.245376 -0.875806 -4.431838 -0.000027 -0.000077 -0.000028
4 C -1.504969 1.234809 -1.719120 0.000698 -0.003120 0.000966
5 C -0.482816 3.559391 -0.851528 -0.000169 -0.000625 -0.000111
6 C 1.316413 3.738997 1.044168 0.000156 -0.000061 0.000173
7 C 2.072249 1.401759 2.069017 -0.000222 0.000182 -0.000258
8 C 1.059977 -0.964575 1.221608 -0.000356 -0.000994 -0.000312
9 C -0.751657 -1.021100 -0.699879 0.000407 0.007611 -0.000166
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 21148.5 date: Tue Jun 1 09:58:33 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.33892E-07
Largest S eigenvalue : 8.86109E-06
Time after variat. SCF: 21153.3
Time prior to 1st pass: 21153.4
Total DFT energy = -716.126998801897
One electron energy = -2505.244138377206
Coulomb energy = 1116.816597997068
Exchange-Corr. energy = -90.540670632135
Nuclear repulsion energy = 762.841212210375
Numeric. integr. density = 93.999976044316
Total iterative time = 100.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000044 -0.000058 0.000057
2 N -3.395246 1.182391 -3.725064 -0.000185 -0.000030 -0.000175
3 O -4.245376 -0.875806 -4.431838 0.000023 0.000033 0.000010
4 C -1.504969 1.234809 -1.719120 -0.000653 0.003151 -0.000960
5 C -0.482816 3.559391 -0.851528 0.000185 0.000549 0.000133
6 C 1.316413 3.738997 1.044168 -0.000126 0.000110 -0.000136
7 C 2.072249 1.401759 2.069017 0.000236 -0.000214 0.000258
8 C 1.059977 -0.964575 1.221608 0.000346 0.001063 0.000343
9 C -0.751657 -1.041100 -0.699879 -0.000437 -0.007755 0.000162
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 21354.0 date: Tue Jun 1 10:01:58 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.22312E-07
Largest S eigenvalue : 8.83948E-06
Time after variat. SCF: 21358.9
Time prior to 1st pass: 21359.0
Total DFT energy = -716.127016857017
One electron energy = -2505.418356027025
Coulomb energy = 1116.901083305362
Exchange-Corr. energy = -90.542106989307
Nuclear repulsion energy = 762.932362853953
Numeric. integr. density = 93.999976093054
Total iterative time = 98.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000071 0.000036 -0.000026
2 N -3.395246 1.182391 -3.725064 -0.000211 0.000089 -0.000292
3 O -4.245376 -0.875806 -4.431838 0.000015 0.000154 0.000018
4 C -1.504969 1.234809 -1.719120 -0.000426 0.000690 -0.001133
5 C -0.482816 3.559391 -0.851528 0.000179 0.000060 0.000277
6 C 1.316413 3.738997 1.044168 -0.000105 0.000171 -0.000157
7 C 2.072249 1.401759 2.069017 -0.000099 -0.000501 -0.000020
8 C 1.059977 -0.964575 1.221608 -0.001263 -0.000038 -0.001852
9 C -0.751657 -1.031100 -0.689879 0.002762 -0.000225 0.004272
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 21560.9 date: Tue Jun 1 10:05:25 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.28936E-07
Largest S eigenvalue : 8.85696E-06
Time after variat. SCF: 21565.8
Time prior to 1st pass: 21565.9
Total DFT energy = -716.127019006969
One electron energy = -2505.311352433461
Coulomb energy = 1116.849183088286
Exchange-Corr. energy = -90.541615752037
Nuclear repulsion energy = 762.876766090243
Numeric. integr. density = 93.999976329063
Total iterative time = 168.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000022 -0.000008 -0.000012
2 N -3.395246 1.182391 -3.725064 0.000259 -0.000135 0.000370
3 O -4.245376 -0.875806 -4.431838 0.000010 -0.000112 -0.000014
4 C -1.504969 1.234809 -1.719120 0.000443 -0.000609 0.001091
5 C -0.482816 3.559391 -0.851528 -0.000166 -0.000166 -0.000258
6 C 1.316413 3.738997 1.044168 0.000131 -0.000138 0.000194
7 C 2.072249 1.401759 2.069017 0.000093 0.000459 0.000001
8 C 1.059977 -0.964575 1.221608 0.001190 0.000090 0.001826
9 C -0.751657 -1.031100 -0.709879 -0.002693 0.000086 -0.004155
10 N 1.811960 -3.373333 2.251703 0.000000 0.000000 0.000000
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 21834.2 date: Tue Jun 1 10:09:58 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.22087E-07
Largest S eigenvalue : 8.85281E-06
Time after variat. SCF: 21839.1
Time prior to 1st pass: 21839.2
Total DFT energy = -716.127015751305
One electron energy = -2505.345703989587
Coulomb energy = 1116.866128387469
Exchange-Corr. energy = -90.542168405210
Nuclear repulsion energy = 762.894728256023
Numeric. integr. density = 93.999975995939
Total iterative time = 163.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000001 -0.000053 0.000022
2 N -3.395246 1.182391 -3.725064 0.000007 0.000073 -0.000004
3 O -4.245376 -0.875806 -4.431838 0.000018 0.000008 0.000002
4 C -1.504969 1.234809 -1.719120 0.000056 -0.000055 -0.000115
5 C -0.482816 3.559391 -0.851528 0.000044 -0.000034 -0.000002
6 C 1.316413 3.738997 1.044168 -0.000006 0.000024 -0.000050
7 C 2.072249 1.401759 2.069017 0.000220 0.000008 0.000289
8 C 1.059977 -0.964575 1.221608 -0.000996 -0.000069 -0.000152
9 C -0.751657 -1.031100 -0.699879 -0.000170 0.000245 -0.000112
10 N 1.821960 -3.373333 2.251703 0.004820 0.000892 0.002580
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 22109.0 date: Tue Jun 1 10:14:33 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.27697E-07
Largest S eigenvalue : 8.84319E-06
Time after variat. SCF: 22113.8
Time prior to 1st pass: 22113.9
Total DFT energy = -716.127015792616
One electron energy = -2505.385893273672
Coulomb energy = 1116.886172189086
Exchange-Corr. energy = -90.541451594648
Nuclear repulsion energy = 762.914156886618
Numeric. integr. density = 93.999976423269
Total iterative time = 163.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000002 -0.000032 -0.000000
2 N -3.395246 1.182391 -3.725064 0.000013 0.000011 0.000041
3 O -4.245376 -0.875806 -4.431838 0.000011 0.000031 0.000006
4 C -1.504969 1.234809 -1.719120 -0.000044 0.000162 0.000077
5 C -0.482816 3.559391 -0.851528 -0.000054 -0.000057 -0.000003
6 C 1.316413 3.738997 1.044168 0.000007 0.000040 0.000054
7 C 2.072249 1.401759 2.069017 -0.000241 -0.000020 -0.000329
8 C 1.059977 -0.964575 1.221608 0.000956 0.000106 0.000156
9 C -0.751657 -1.031100 -0.699879 0.000182 -0.000373 0.000154
10 N 1.801960 -3.373333 2.251703 -0.004792 -0.000909 -0.002575
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 22383.9 date: Tue Jun 1 10:19:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.26394E-07
Largest S eigenvalue : 8.83931E-06
Time after variat. SCF: 22388.9
Time prior to 1st pass: 22389.0
Total DFT energy = -716.127005946176
One electron energy = -2505.436714315227
Coulomb energy = 1116.909542511228
Exchange-Corr. energy = -90.540478280922
Nuclear repulsion energy = 762.940644138745
Numeric. integr. density = 93.999975600698
Total iterative time = 168.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000041 -0.000022 -0.000033
2 N -3.395246 1.182391 -3.725064 0.000120 0.000099 0.000131
3 O -4.245376 -0.875806 -4.431838 -0.000026 -0.000046 -0.000032
4 C -1.504969 1.234809 -1.719120 -0.000100 0.000317 -0.000141
5 C -0.482816 3.559391 -0.851528 -0.000093 -0.000113 -0.000084
6 C 1.316413 3.738997 1.044168 -0.000020 -0.000068 -0.000005
7 C 2.072249 1.401759 2.069017 -0.000061 -0.000437 -0.000038
8 C 1.059977 -0.964575 1.221608 -0.000083 -0.001029 -0.000046
9 C -0.751657 -1.031100 -0.699879 0.000359 -0.000240 0.000404
10 N 1.811960 -3.363333 2.251703 0.000868 0.006729 0.000488
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 22662.9 date: Tue Jun 1 10:23:47 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.23273E-07
Largest S eigenvalue : 8.85630E-06
Time after variat. SCF: 22667.9
Time prior to 1st pass: 22668.0
Total DFT energy = -716.127005986167
One electron energy = -2505.295984346139
Coulomb energy = 1116.843111577587
Exchange-Corr. energy = -90.543181654511
Nuclear repulsion energy = 762.869048436896
Numeric. integr. density = 93.999976830797
Total iterative time = 166.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000037 -0.000062 0.000054
2 N -3.395246 1.182391 -3.725064 -0.000100 -0.000016 -0.000094
3 O -4.245376 -0.875806 -4.431838 0.000055 0.000086 0.000041
4 C -1.504969 1.234809 -1.719120 0.000112 -0.000207 0.000103
5 C -0.482816 3.559391 -0.851528 0.000082 0.000021 0.000078
6 C 1.316413 3.738997 1.044168 0.000021 0.000131 0.000011
7 C 2.072249 1.401759 2.069017 0.000038 0.000418 -0.000002
8 C 1.059977 -0.964575 1.221608 0.000052 0.001020 0.000063
9 C -0.751657 -1.031100 -0.699879 -0.000345 0.000114 -0.000363
10 N 1.811960 -3.383333 2.251703 -0.000958 -0.006799 -0.000606
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 22935.0 date: Tue Jun 1 10:28:19 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.21645E-07
Largest S eigenvalue : 8.85398E-06
Time after variat. SCF: 22940.0
Time prior to 1st pass: 22940.1
Total DFT energy = -716.127014929293
One electron energy = -2505.337488781879
Coulomb energy = 1116.862167224898
Exchange-Corr. energy = -90.542325184435
Nuclear repulsion energy = 762.890631812122
Numeric. integr. density = 93.999976057658
Total iterative time = 165.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000012 -0.000056 0.000018
2 N -3.395246 1.182391 -3.725064 -0.000020 0.000069 -0.000000
3 O -4.245376 -0.875806 -4.431838 0.000016 0.000014 0.000012
4 C -1.504969 1.234809 -1.719120 -0.000090 -0.000073 0.000039
5 C -0.482816 3.559391 -0.851528 0.000006 -0.000023 0.000054
6 C 1.316413 3.738997 1.044168 -0.000049 0.000040 -0.000008
7 C 2.072249 1.401759 2.069017 0.000303 0.000044 0.000248
8 C 1.059977 -0.964575 1.221608 -0.000175 -0.000058 -0.000979
9 C -0.751657 -1.031100 -0.699879 -0.000130 0.000274 -0.000237
10 N 1.811960 -3.373333 2.261703 0.002601 0.000531 0.005002
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 23205.6 date: Tue Jun 1 10:32:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.28098E-07
Largest S eigenvalue : 8.84193E-06
Time after variat. SCF: 23210.5
Time prior to 1st pass: 23210.6
Total DFT energy = -716.127014672543
One electron energy = -2505.394288560274
Coulomb energy = 1116.890231891127
Exchange-Corr. energy = -90.541300973790
Nuclear repulsion energy = 762.918342970393
Numeric. integr. density = 93.999976368719
Total iterative time = 166.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000015 -0.000029 0.000004
2 N -3.395246 1.182391 -3.725064 0.000040 0.000015 0.000038
3 O -4.245376 -0.875806 -4.431838 0.000013 0.000025 -0.000004
4 C -1.504969 1.234809 -1.719120 0.000102 0.000181 -0.000078
5 C -0.482816 3.559391 -0.851528 -0.000016 -0.000068 -0.000058
6 C 1.316413 3.738997 1.044168 0.000050 0.000025 0.000012
7 C 2.072249 1.401759 2.069017 -0.000326 -0.000056 -0.000287
8 C 1.059977 -0.964575 1.221608 0.000138 0.000091 0.000982
9 C -0.751657 -1.031100 -0.699879 0.000145 -0.000403 0.000278
10 N 1.811960 -3.373333 2.241703 -0.002556 -0.000538 -0.004993
11 O 3.433907 -3.420659 3.982491 0.000000 0.000000 0.000000
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 23473.6 date: Tue Jun 1 10:37:18 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25190E-07
Largest S eigenvalue : 8.84654E-06
Time after variat. SCF: 23478.4
Time prior to 1st pass: 23478.5
Total DFT energy = -716.127026859929
One electron energy = -2505.110143044121
Coulomb energy = 1116.746635024186
Exchange-Corr. energy = -90.538894984477
Nuclear repulsion energy = 762.775376144484
Numeric. integr. density = 93.999977189953
Total iterative time = 165.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000013 -0.000029 -0.000006
2 N -3.395246 1.182391 -3.725064 0.000030 0.000039 0.000051
3 O -4.245376 -0.875806 -4.431838 0.000009 0.000019 -0.000001
4 C -1.504969 1.234809 -1.719120 -0.000023 0.000127 -0.000035
5 C -0.482816 3.559391 -0.851528 -0.000044 -0.000077 -0.000033
6 C 1.316413 3.738997 1.044168 0.000034 -0.000005 0.000041
7 C 2.072249 1.401759 2.069017 -0.000170 -0.000063 -0.000180
8 C 1.059977 -0.964575 1.221608 -0.000154 0.000275 -0.000364
9 C -0.751657 -1.031100 -0.699879 0.000098 -0.000064 0.000057
10 N 1.811960 -3.373333 2.251703 -0.002214 0.000070 -0.001575
11 O 3.443907 -3.420659 3.982491 0.002597 0.000043 0.002419
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 23739.2 date: Tue Jun 1 10:41:43 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24534E-07
Largest S eigenvalue : 8.84899E-06
Time after variat. SCF: 23744.2
Time prior to 1st pass: 23744.3
Total DFT energy = -716.127026456645
One electron energy = -2505.621992508860
Coulomb energy = 1117.005805446285
Exchange-Corr. energy = -90.544719683800
Nuclear repulsion energy = 763.033880289729
Numeric. integr. density = 93.999975206544
Total iterative time = 169.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000009 -0.000054 0.000027
2 N -3.395246 1.182391 -3.725064 -0.000009 0.000042 -0.000012
3 O -4.245376 -0.875806 -4.431838 0.000019 0.000021 0.000009
4 C -1.504969 1.234809 -1.719120 0.000035 -0.000019 -0.000004
5 C -0.482816 3.559391 -0.851528 0.000033 -0.000015 0.000029
6 C 1.316413 3.738997 1.044168 -0.000034 0.000068 -0.000037
7 C 2.072249 1.401759 2.069017 0.000148 0.000053 0.000140
8 C 1.059977 -0.964575 1.221608 0.000111 -0.000231 0.000366
9 C -0.751657 -1.031100 -0.699879 -0.000086 -0.000063 -0.000017
10 N 1.811960 -3.373333 2.251703 0.002251 -0.000071 0.001599
11 O 3.423907 -3.420659 3.982491 -0.002655 -0.000051 -0.002497
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 24015.9 date: Tue Jun 1 10:46:20 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25316E-07
Largest S eigenvalue : 8.85118E-06
Time after variat. SCF: 24020.9
Time prior to 1st pass: 24021.0
Total DFT energy = -716.127031887566
One electron energy = -2505.507306272113
Coulomb energy = 1116.947730811878
Exchange-Corr. energy = -90.542205844714
Nuclear repulsion energy = 762.974749417383
Numeric. integr. density = 93.999976910388
Total iterative time = 169.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000003 -0.000044 0.000017
2 N -3.395246 1.182391 -3.725064 -0.000000 0.000037 0.000007
3 O -4.245376 -0.875806 -4.431838 0.000020 0.000025 0.000009
4 C -1.504969 1.234809 -1.719120 0.000025 0.000063 -0.000002
5 C -0.482816 3.559391 -0.851528 -0.000006 -0.000051 -0.000004
6 C 1.316413 3.738997 1.044168 0.000028 -0.000005 0.000035
7 C 2.072249 1.401759 2.069017 -0.000114 -0.000002 -0.000130
8 C 1.059977 -0.964575 1.221608 0.000229 0.000153 0.000271
9 C -0.751657 -1.031100 -0.699879 0.000002 -0.000117 0.000026
10 N 1.811960 -3.373333 2.251703 0.000249 -0.001400 0.000312
11 O 3.433907 -3.410659 3.982491 0.000035 0.001588 -0.000081
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 24300.6 date: Tue Jun 1 10:51:05 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24404E-07
Largest S eigenvalue : 8.84424E-06
Time after variat. SCF: 24305.4
Time prior to 1st pass: 24305.5
Total DFT energy = -716.127031792257
One electron energy = -2505.224522710701
Coulomb energy = 1116.804707900501
Exchange-Corr. energy = -90.541393006852
Nuclear repulsion energy = 762.834176024796
Numeric. integr. density = 93.999975524257
Total iterative time = 170.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000007 -0.000040 0.000005
2 N -3.395246 1.182391 -3.725064 0.000020 0.000046 0.000030
3 O -4.245376 -0.875806 -4.431838 0.000010 0.000015 0.000000
4 C -1.504969 1.234809 -1.719120 -0.000013 0.000046 -0.000037
5 C -0.482816 3.559391 -0.851528 -0.000004 -0.000041 -0.000002
6 C 1.316413 3.738997 1.044168 -0.000028 0.000069 -0.000031
7 C 2.072249 1.401759 2.069017 0.000091 -0.000009 0.000088
8 C 1.059977 -0.964575 1.221608 -0.000272 -0.000106 -0.000272
9 C -0.751657 -1.031100 -0.699879 0.000010 -0.000010 0.000014
10 N 1.811960 -3.373333 2.251703 -0.000265 0.001399 -0.000360
11 O 3.433907 -3.430659 3.982491 -0.000044 -0.001590 0.000079
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 24575.5 date: Tue Jun 1 10:55:40 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25165E-07
Largest S eigenvalue : 8.84617E-06
Time after variat. SCF: 24580.5
Time prior to 1st pass: 24580.6
Total DFT energy = -716.127025285056
One electron energy = -2505.080167868659
Coulomb energy = 1116.731506239875
Exchange-Corr. energy = -90.538667460464
Nuclear repulsion energy = 762.760303804192
Numeric. integr. density = 93.999977174385
Total iterative time = 168.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000018 -0.000028 -0.000004
2 N -3.395246 1.182391 -3.725064 0.000042 0.000038 0.000043
3 O -4.245376 -0.875806 -4.431838 0.000009 0.000019 -0.000001
4 C -1.504969 1.234809 -1.719120 -0.000005 0.000130 -0.000058
5 C -0.482816 3.559391 -0.851528 -0.000040 -0.000079 -0.000042
6 C 1.316413 3.738997 1.044168 0.000033 -0.000003 0.000041
7 C 2.072249 1.401759 2.069017 -0.000167 -0.000067 -0.000183
8 C 1.059977 -0.964575 1.221608 -0.000384 0.000297 -0.000229
9 C -0.751657 -1.031100 -0.699879 0.000043 -0.000053 0.000115
10 N 1.811960 -3.373333 2.251703 -0.001571 0.000132 -0.002458
11 O 3.433907 -3.420659 3.992491 0.002412 -0.000074 0.002904
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 24850.8 date: Tue Jun 1 11:00:15 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24558E-07
Largest S eigenvalue : 8.84934E-06
Time after variat. SCF: 24855.7
Time prior to 1st pass: 24855.8
Total DFT energy = -716.127024912186
One electron energy = -2505.652196088640
Coulomb energy = 1117.021055060961
Exchange-Corr. energy = -90.544950706786
Nuclear repulsion energy = 763.049066822279
Numeric. integr. density = 93.999975215203
Total iterative time = 167.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000013 -0.000056 0.000025
2 N -3.395246 1.182391 -3.725064 -0.000022 0.000044 -0.000004
3 O -4.245376 -0.875806 -4.431838 0.000020 0.000021 0.000010
4 C -1.504969 1.234809 -1.719120 0.000017 -0.000021 0.000019
5 C -0.482816 3.559391 -0.851528 0.000030 -0.000013 0.000037
6 C 1.316413 3.738997 1.044168 -0.000033 0.000066 -0.000037
7 C 2.072249 1.401759 2.069017 0.000146 0.000057 0.000143
8 C 1.059977 -0.964575 1.221608 0.000345 -0.000253 0.000228
9 C -0.751657 -1.031100 -0.699879 -0.000031 -0.000073 -0.000076
10 N 1.811960 -3.373333 2.251703 0.001634 -0.000136 0.002478
11 O 3.433907 -3.420659 3.972491 -0.002505 0.000068 -0.002969
12 H 4.130744 -0.317215 4.418330 0.000000 0.000000 0.000000
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 25133.3 date: Tue Jun 1 11:04:57 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24679E-07
Largest S eigenvalue : 8.85337E-06
Time after variat. SCF: 25138.1
Time prior to 1st pass: 25138.2
Total DFT energy = -716.127035923412
One electron energy = -2505.338942649108
Coulomb energy = 1116.865977550097
Exchange-Corr. energy = -90.541570704974
Nuclear repulsion energy = 762.887499880573
Numeric. integr. density = 93.999976213327
Total iterative time = 101.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000001 -0.000050 0.000014
2 N -3.395246 1.182391 -3.725064 0.000005 0.000043 0.000020
3 O -4.245376 -0.875806 -4.431838 0.000018 0.000025 0.000006
4 C -1.504969 1.234809 -1.719120 0.000012 0.000050 -0.000011
5 C -0.482816 3.559391 -0.851528 -0.000007 -0.000040 -0.000019
6 C 1.316413 3.738997 1.044168 -0.000020 0.000036 -0.000064
7 C 2.072249 1.401759 2.069017 -0.000095 0.000314 -0.000132
8 C 1.059977 -0.964575 1.221608 -0.000024 0.000012 0.000003
9 C -0.751657 -1.031100 -0.699879 -0.000009 -0.000047 0.000012
10 N 1.811960 -3.373333 2.251703 -0.000097 -0.000095 -0.000101
11 O 3.433907 -3.420659 3.982491 -0.000031 0.000071 0.000042
12 H 4.140744 -0.317215 4.418330 0.000635 -0.000704 0.000498
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 25341.9 date: Tue Jun 1 11:08:26 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25039E-07
Largest S eigenvalue : 8.84241E-06
Time after variat. SCF: 25346.8
Time prior to 1st pass: 25346.9
Total DFT energy = -716.127036121163
One electron energy = -2505.393036345610
Coulomb energy = 1116.886453502283
Exchange-Corr. energy = -90.542001998553
Nuclear repulsion energy = 762.921548720718
Numeric. integr. density = 93.999976165134
Total iterative time = 100.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000009 -0.000026 0.000003
2 N -3.395246 1.182391 -3.725064 0.000019 0.000036 0.000024
3 O -4.245376 -0.875806 -4.431838 0.000008 0.000011 0.000001
4 C -1.504969 1.234809 -1.719120 -0.000001 0.000056 -0.000029
5 C -0.482816 3.559391 -0.851528 -0.000004 -0.000051 0.000013
6 C 1.316413 3.738997 1.044168 0.000021 0.000026 0.000070
7 C 2.072249 1.401759 2.069017 0.000084 -0.000333 0.000109
8 C 1.059977 -0.964575 1.221608 -0.000018 0.000037 -0.000006
9 C -0.751657 -1.031100 -0.699879 0.000023 -0.000081 0.000030
10 N 1.811960 -3.373333 2.251703 0.000068 0.000087 0.000041
11 O 3.433907 -3.420659 3.982491 0.000030 -0.000079 -0.000034
12 H 4.120744 -0.317215 4.418330 -0.000646 0.000727 -0.000510
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 25549.4 date: Tue Jun 1 11:11:54 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24530E-07
Largest S eigenvalue : 8.85076E-06
Time after variat. SCF: 25554.5
Time prior to 1st pass: 25554.6
Total DFT energy = -716.127020328885
One electron energy = -2505.391318021332
Coulomb energy = 1116.888860020740
Exchange-Corr. energy = -90.543793036827
Nuclear repulsion energy = 762.919230708534
Numeric. integr. density = 93.999975742228
Total iterative time = 169.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000001 -0.000040 0.000012
2 N -3.395246 1.182391 -3.725064 0.000019 0.000035 0.000029
3 O -4.245376 -0.875806 -4.431838 0.000010 0.000015 0.000001
4 C -1.504969 1.234809 -1.719120 0.000001 -0.000007 -0.000020
5 C -0.482816 3.559391 -0.851528 0.000033 0.000006 0.000035
6 C 1.316413 3.738997 1.044168 -0.000064 0.000080 -0.000066
7 C 2.072249 1.401759 2.069017 0.000188 0.000024 0.000187
8 C 1.059977 -0.964575 1.221608 -0.000019 -0.000092 0.000012
9 C -0.751657 -1.031100 -0.699879 -0.000033 -0.000062 -0.000022
10 N 1.811960 -3.373333 2.251703 -0.000274 0.000142 -0.000321
11 O 3.433907 -3.420659 3.982491 0.000193 -0.000037 0.000205
12 H 4.130744 -0.307215 4.418330 -0.000744 0.003889 -0.001143
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 25823.1 date: Tue Jun 1 11:16:27 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25180E-07
Largest S eigenvalue : 8.84485E-06
Time after variat. SCF: 25828.1
Time prior to 1st pass: 25828.2
Total DFT energy = -716.127021233511
One electron energy = -2505.341234234446
Coulomb energy = 1116.863844907955
Exchange-Corr. energy = -90.539836132235
Nuclear repulsion energy = 762.890204225216
Numeric. integr. density = 93.999976531967
Total iterative time = 168.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000003 -0.000045 0.000010
2 N -3.395246 1.182391 -3.725064 0.000000 0.000047 0.000009
3 O -4.245376 -0.875806 -4.431838 0.000020 0.000026 0.000009
4 C -1.504969 1.234809 -1.719120 0.000012 0.000116 -0.000019
5 C -0.482816 3.559391 -0.851528 -0.000046 -0.000097 -0.000042
6 C 1.316413 3.738997 1.044168 0.000063 -0.000016 0.000069
7 C 2.072249 1.401759 2.069017 -0.000215 -0.000034 -0.000233
8 C 1.059977 -0.964575 1.221608 -0.000025 0.000138 -0.000016
9 C -0.751657 -1.031100 -0.699879 0.000045 -0.000064 0.000062
10 N 1.811960 -3.373333 2.251703 0.000269 -0.000145 0.000285
11 O 3.433907 -3.420659 3.982491 -0.000208 0.000025 -0.000212
12 H 4.130744 -0.327215 4.418330 0.000698 -0.003703 0.001080
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 26096.3 date: Tue Jun 1 11:21:01 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24705E-07
Largest S eigenvalue : 8.85353E-06
Time after variat. SCF: 26101.3
Time prior to 1st pass: 26101.4
Total DFT energy = -716.127034508066
One electron energy = -2505.334951794318
Coulomb energy = 1116.864281860839
Exchange-Corr. energy = -90.541424120373
Nuclear repulsion energy = 762.885059545786
Numeric. integr. density = 93.999976258893
Total iterative time = 99.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000003 -0.000056 0.000018
2 N -3.395246 1.182391 -3.725064 0.000007 0.000041 0.000011
3 O -4.245376 -0.875806 -4.431838 0.000020 0.000032 0.000011
4 C -1.504969 1.234809 -1.719120 0.000018 0.000057 -0.000009
5 C -0.482816 3.559391 -0.851528 -0.000029 -0.000044 -0.000014
6 C 1.316413 3.738997 1.044168 -0.000063 0.000041 -0.000024
7 C 2.072249 1.401759 2.069017 -0.000121 0.000332 -0.000177
8 C 1.059977 -0.964575 1.221608 -0.000020 0.000018 -0.000005
9 C -0.751657 -1.031100 -0.699879 -0.000000 -0.000043 0.000002
10 N 1.811960 -3.373333 2.251703 -0.000070 -0.000123 -0.000085
11 O 3.433907 -3.420659 3.982491 0.000028 0.000072 -0.000046
12 H 4.130744 -0.317215 4.428330 0.000495 -0.001091 0.000874
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 26306.5 date: Tue Jun 1 11:24:31 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25014E-07
Largest S eigenvalue : 8.84218E-06
Time after variat. SCF: 26311.5
Time prior to 1st pass: 26311.6
Total DFT energy = -716.127034691930
One electron energy = -2505.397064966219
Coulomb energy = 1116.888172062515
Exchange-Corr. energy = -90.542151224423
Nuclear repulsion energy = 762.924009436196
Numeric. integr. density = 93.999976103359
Total iterative time = 99.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000009 -0.000024 0.000001
2 N -3.395246 1.182391 -3.725064 0.000015 0.000038 0.000030
3 O -4.245376 -0.875806 -4.431838 0.000008 0.000007 -0.000003
4 C -1.504969 1.234809 -1.719120 -0.000006 0.000049 -0.000030
5 C -0.482816 3.559391 -0.851528 0.000016 -0.000047 0.000007
6 C 1.316413 3.738997 1.044168 0.000064 0.000023 0.000028
7 C 2.072249 1.401759 2.069017 0.000111 -0.000350 0.000146
8 C 1.059977 -0.964575 1.221608 -0.000023 0.000031 0.000003
9 C -0.751657 -1.031100 -0.699879 0.000012 -0.000084 0.000037
10 N 1.811960 -3.373333 2.251703 0.000029 0.000104 0.000012
11 O 3.433907 -3.420659 3.982491 -0.000021 -0.000081 0.000063
12 H 4.130744 -0.317215 4.408330 -0.000515 0.001121 -0.000875
13 O 0.871883 -5.338082 1.437710 0.000000 0.000000 0.000000
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 26508.6 date: Tue Jun 1 11:27:53 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25100E-07
Largest S eigenvalue : 8.84097E-06
Time after variat. SCF: 26513.8
Time prior to 1st pass: 26513.9
Total DFT energy = -716.127031742129
One electron energy = -2505.468797564506
Coulomb energy = 1116.928157280110
Exchange-Corr. energy = -90.543606926234
Nuclear repulsion energy = 762.957215468500
Numeric. integr. density = 93.999976689122
Total iterative time = 167.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000001 -0.000039 0.000014
2 N -3.395246 1.182391 -3.725064 -0.000005 0.000019 -0.000002
3 O -4.245376 -0.875806 -4.431838 0.000021 0.000039 0.000012
4 C -1.504969 1.234809 -1.719120 0.000010 0.000028 0.000030
5 C -0.482816 3.559391 -0.851528 -0.000009 -0.000025 0.000017
6 C 1.316413 3.738997 1.044168 -0.000003 0.000034 0.000015
7 C 2.072249 1.401759 2.069017 -0.000011 0.000025 -0.000085
8 C 1.059977 -0.964575 1.221608 0.000189 -0.000091 0.000001
9 C -0.751657 -1.031100 -0.699879 -0.000041 -0.000004 -0.000060
10 N 1.811960 -3.373333 2.251703 -0.001501 -0.001127 -0.000696
11 O 3.433907 -3.420659 3.982491 -0.000309 -0.000587 -0.000530
12 H 4.130744 -0.317215 4.418330 0.000005 0.000085 -0.000020
13 O 0.881883 -5.338082 1.437710 0.001609 0.001684 0.001257
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 26780.2 date: Tue Jun 1 11:32:24 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24624E-07
Largest S eigenvalue : 8.85472E-06
Time after variat. SCF: 26785.3
Time prior to 1st pass: 26785.4
Total DFT energy = -716.127030844127
One electron energy = -2505.268384626818
Coulomb energy = 1116.829748365006
Exchange-Corr. energy = -90.540022971786
Nuclear repulsion energy = 762.851628389471
Numeric. integr. density = 93.999975752251
Total iterative time = 100.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000000 -0.000060 0.000015
2 N -3.395246 1.182391 -3.725064 0.000025 0.000092 0.000037
3 O -4.245376 -0.875806 -4.431838 0.000001 -0.000013 -0.000008
4 C -1.504969 1.234809 -1.719120 0.000001 0.000087 -0.000066
5 C -0.482816 3.559391 -0.851528 0.000004 -0.000065 -0.000012
6 C 1.316413 3.738997 1.044168 -0.000003 0.000020 -0.000018
7 C 2.072249 1.401759 2.069017 -0.000003 -0.000011 0.000050
8 C 1.059977 -0.964575 1.221608 -0.000223 0.000158 -0.000003
9 C -0.751657 -1.031100 -0.699879 0.000046 -0.000108 0.000091
10 N 1.811960 -3.373333 2.251703 0.001615 0.001134 0.000754
11 O 3.433907 -3.420659 3.982491 0.000243 0.000591 0.000465
12 H 4.130744 -0.317215 4.418330 -0.000031 -0.000040 -0.000002
13 O 0.861883 -5.338082 1.437710 -0.001645 -0.001743 -0.001259
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 26989.9 date: Tue Jun 1 11:35:54 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.23579E-07
Largest S eigenvalue : 8.85106E-06
Time after variat. SCF: 26995.0
Time prior to 1st pass: 26995.1
Total DFT energy = -716.127016409847
One electron energy = -2505.762655352924
Coulomb energy = 1117.076870199578
Exchange-Corr. energy = -90.545782762497
Nuclear repulsion energy = 763.104551505996
Numeric. integr. density = 93.999975640498
Total iterative time = 169.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000012 -0.000042 0.000026
2 N -3.395246 1.182391 -3.725064 -0.000038 0.000001 -0.000028
3 O -4.245376 -0.875806 -4.431838 0.000040 0.000062 0.000027
4 C -1.504969 1.234809 -1.719120 0.000039 -0.000031 0.000019
5 C -0.482816 3.559391 -0.851528 0.000009 -0.000031 0.000008
6 C 1.316413 3.738997 1.044168 -0.000006 -0.000017 -0.000001
7 C 2.072249 1.401759 2.069017 0.000072 0.000081 0.000066
8 C 1.059977 -0.964575 1.221608 -0.000155 -0.000753 -0.000048
9 C -0.751657 -1.031100 -0.699879 -0.000081 -0.000026 -0.000074
10 N 1.811960 -3.373333 2.251703 -0.001228 -0.003966 -0.001016
11 O 3.433907 -3.420659 3.982491 -0.000383 0.000097 -0.000390
12 H 4.130744 -0.317215 4.418330 -0.000003 0.000020 0.000001
13 O 0.871883 -5.328082 1.437710 0.001721 0.004676 0.001409
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 27260.8 date: Tue Jun 1 11:40:25 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.26109E-07
Largest S eigenvalue : 8.84458E-06
Time after variat. SCF: 27265.8
Time prior to 1st pass: 27265.9
Total DFT energy = -716.127016939615
One electron energy = -2504.970692344325
Coulomb energy = 1116.676173520972
Exchange-Corr. energy = -90.537850407911
Nuclear repulsion energy = 762.705352291650
Numeric. integr. density = 93.999976797501
Total iterative time = 171.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000016 -0.000042 -0.000004
2 N -3.395246 1.182391 -3.725064 0.000060 0.000082 0.000067
3 O -4.245376 -0.875806 -4.431838 -0.000012 -0.000023 -0.000019
4 C -1.504969 1.234809 -1.719120 -0.000026 0.000139 -0.000057
5 C -0.482816 3.559391 -0.851528 -0.000019 -0.000060 -0.000013
6 C 1.316413 3.738997 1.044168 0.000006 0.000081 0.000005
7 C 2.072249 1.401759 2.069017 -0.000094 -0.000092 -0.000105
8 C 1.059977 -0.964575 1.221608 0.000110 0.000786 0.000045
9 C -0.751657 -1.031100 -0.699879 0.000092 -0.000099 0.000112
10 N 1.811960 -3.373333 2.251703 0.001150 0.003836 0.000917
11 O 3.433907 -3.420659 3.982491 0.000372 -0.000100 0.000387
12 H 4.130744 -0.317215 4.418330 -0.000015 0.000013 -0.000014
13 O 0.871883 -5.348082 1.437710 -0.001631 -0.004558 -0.001335
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 27543.8 date: Tue Jun 1 11:45:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25244E-07
Largest S eigenvalue : 8.84005E-06
Time after variat. SCF: 27548.8
Time prior to 1st pass: 27548.9
Total DFT energy = -716.127030967856
One electron energy = -2505.432471147172
Coulomb energy = 1116.907257054113
Exchange-Corr. energy = -90.543408520971
Nuclear repulsion energy = 762.941591646174
Numeric. integr. density = 93.999976775086
Total iterative time = 103.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000005 -0.000025 0.000006
2 N -3.395246 1.182391 -3.725064 -0.000007 -0.000006 0.000012
3 O -4.245376 -0.875806 -4.431838 0.000028 0.000050 0.000014
4 C -1.504969 1.234809 -1.719120 0.000048 0.000024 -0.000008
5 C -0.482816 3.559391 -0.851528 0.000004 -0.000030 -0.000015
6 C 1.316413 3.738997 1.044168 0.000019 0.000045 0.000004
7 C 2.072249 1.401759 2.069017 -0.000089 0.000002 -0.000045
8 C 1.059977 -0.964575 1.221608 -0.000021 -0.000017 0.000216
9 C -0.751657 -1.031100 -0.699879 -0.000054 -0.000014 -0.000026
10 N 1.811960 -3.373333 2.251703 -0.000778 -0.000921 -0.001536
11 O 3.433907 -3.420659 3.982491 -0.000494 -0.000628 -0.000214
12 H 4.130744 -0.317215 4.418330 -0.000009 0.000079 0.000008
13 O 0.871883 -5.338082 1.447710 0.001288 0.001431 0.001524
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 27751.5 date: Tue Jun 1 11:48:36 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24477E-07
Largest S eigenvalue : 8.85562E-06
Time after variat. SCF: 27756.5
Time prior to 1st pass: 27756.6
Total DFT energy = -716.127031556196
One electron energy = -2505.299108689381
Coulomb energy = 1116.845039878672
Exchange-Corr. energy = -90.540175949758
Nuclear repulsion energy = 762.867213204270
Numeric. integr. density = 93.999975665599
Total iterative time = 102.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000003 -0.000062 0.000018
2 N -3.395246 1.182391 -3.725064 0.000025 0.000092 0.000024
3 O -4.245376 -0.875806 -4.431838 0.000002 -0.000011 -0.000004
4 C -1.504969 1.234809 -1.719120 -0.000035 0.000085 -0.000030
5 C -0.482816 3.559391 -0.851528 -0.000018 -0.000061 0.000007
6 C 1.316413 3.738997 1.044168 -0.000020 0.000022 -0.000002
7 C 2.072249 1.401759 2.069017 0.000066 -0.000010 0.000004
8 C 1.059977 -0.964575 1.221608 -0.000024 0.000073 -0.000221
9 C -0.751657 -1.031100 -0.699879 0.000063 -0.000114 0.000062
10 N 1.811960 -3.373333 2.251703 0.000749 0.000898 0.001485
11 O 3.433907 -3.420659 3.982491 0.000494 0.000615 0.000229
12 H 4.130744 -0.317215 4.418330 -0.000008 -0.000049 -0.000020
13 O 0.871883 -5.338082 1.427710 -0.001260 -0.001436 -0.001515
14 O 3.823631 1.437924 3.921916 0.000000 0.000000 0.000000
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 27964.0 date: Tue Jun 1 11:52:08 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24402E-07
Largest S eigenvalue : 8.83284E-06
Time after variat. SCF: 27969.0
Time prior to 1st pass: 27969.1
Total DFT energy = -716.127028164500
One electron energy = -2505.133282487842
Coulomb energy = 1116.759538701055
Exchange-Corr. energy = -90.540697463060
Nuclear repulsion energy = 762.787413085346
Numeric. integr. density = 93.999975692967
Total iterative time = 102.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000021 -0.000008 -0.000014
2 N -3.395246 1.182391 -3.725064 0.000057 0.000022 0.000102
3 O -4.245376 -0.875806 -4.431838 -0.000001 -0.000002 -0.000023
4 C -1.504969 1.234809 -1.719120 -0.000058 -0.000051 -0.000032
5 C -0.482816 3.559391 -0.851528 0.000119 0.000022 0.000068
6 C 1.316413 3.738997 1.044168 -0.000207 0.000273 -0.000278
7 C 2.072249 1.401759 2.069017 -0.001616 -0.000358 -0.001193
8 C 1.059977 -0.964575 1.221608 -0.000147 -0.000225 -0.000250
9 C -0.751657 -1.031100 -0.699879 0.000017 -0.000068 -0.000018
10 N 1.811960 -3.373333 2.251703 -0.000185 0.000152 -0.000256
11 O 3.433907 -3.420659 3.982491 0.000169 0.000018 0.000129
12 H 4.130744 -0.317215 4.418330 -0.000440 0.000557 -0.000309
13 O 0.871883 -5.338082 1.437710 0.000044 0.000011 0.000073
14 O 3.833631 1.437924 3.921916 0.002239 -0.000385 0.002016
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 28167.5 date: Tue Jun 1 11:55:32 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25333E-07
Largest S eigenvalue : 8.86341E-06
Time after variat. SCF: 28172.5
Time prior to 1st pass: 28172.6
Total DFT energy = -716.127028260171
One electron energy = -2505.598776489373
Coulomb energy = 1116.992933391386
Exchange-Corr. energy = -90.542897943195
Nuclear repulsion energy = 763.021712781010
Numeric. integr. density = 93.999976700812
Total iterative time = 102.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000021 -0.000081 0.000041
2 N -3.395246 1.182391 -3.725064 -0.000047 0.000052 -0.000074
3 O -4.245376 -0.875806 -4.431838 0.000039 0.000056 0.000040
4 C -1.504969 1.234809 -1.719120 0.000073 0.000157 -0.000004
5 C -0.482816 3.559391 -0.851528 -0.000140 -0.000114 -0.000085
6 C 1.316413 3.738997 1.044168 0.000208 -0.000196 0.000284
7 C 2.072249 1.401759 2.069017 0.001614 0.000340 0.001188
8 C 1.059977 -0.964575 1.221608 0.000100 0.000263 0.000248
9 C -0.751657 -1.031100 -0.699879 -0.000012 -0.000060 0.000051
10 N 1.811960 -3.373333 2.251703 0.000088 -0.000243 0.000130
11 O 3.433907 -3.420659 3.982491 -0.000137 -0.000027 -0.000086
12 H 4.130744 -0.317215 4.418330 0.000437 -0.000550 0.000306
13 O 0.871883 -5.338082 1.437710 0.000012 0.000049 -0.000026
14 O 3.813631 1.437924 3.921916 -0.002247 0.000353 -0.002035
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 28375.8 date: Tue Jun 1 11:59:00 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25064E-07
Largest S eigenvalue : 8.87137E-06
Time after variat. SCF: 28380.8
Time prior to 1st pass: 28380.9
Total DFT energy = -716.127013468866
One electron energy = -2505.218170837101
Coulomb energy = 1116.802198089340
Exchange-Corr. energy = -90.539443454470
Nuclear repulsion energy = 762.828402733365
Numeric. integr. density = 93.999975452784
Total iterative time = 166.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000005 -0.000030 0.000006
2 N -3.395246 1.182391 -3.725064 0.000009 0.000021 0.000017
3 O -4.245376 -0.875806 -4.431838 0.000025 0.000041 0.000015
4 C -1.504969 1.234809 -1.719120 0.000007 0.000112 -0.000029
5 C -0.482816 3.559391 -0.851528 -0.000011 -0.000138 0.000005
6 C 1.316413 3.738997 1.044168 0.000363 0.000012 0.000392
7 C 2.072249 1.401759 2.069017 -0.000072 -0.001034 -0.000030
8 C 1.059977 -0.964575 1.221608 -0.000306 0.000067 -0.000294
9 C -0.751657 -1.031100 -0.699879 0.000050 -0.000137 0.000079
10 N 1.811960 -3.373333 2.251703 0.000142 -0.000041 0.000143
11 O 3.433907 -3.420659 3.982491 -0.000150 -0.000311 -0.000120
12 H 4.130744 -0.317215 4.418330 0.000350 -0.003780 0.000723
13 O 0.871883 -5.338082 1.437710 -0.000041 -0.000033 -0.000048
14 O 3.823631 1.447924 3.921916 -0.000364 0.005234 -0.000860
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 28644.4 date: Tue Jun 1 12:03:29 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24645E-07
Largest S eigenvalue : 8.82398E-06
Time after variat. SCF: 28649.3
Time prior to 1st pass: 28649.4
Total DFT energy = -716.127012703521
One electron energy = -2505.513978744409
Coulomb energy = 1116.950324369820
Exchange-Corr. energy = -90.544174953276
Nuclear repulsion energy = 762.980816624344
Numeric. integr. density = 93.999976826142
Total iterative time = 171.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000001 -0.000053 0.000015
2 N -3.395246 1.182391 -3.725064 0.000011 0.000055 0.000022
3 O -4.245376 -0.875806 -4.431838 0.000007 0.000004 -0.000004
4 C -1.504969 1.234809 -1.719120 0.000005 -0.000005 -0.000010
5 C -0.482816 3.559391 -0.851528 -0.000001 0.000046 -0.000012
6 C 1.316413 3.738997 1.044168 -0.000363 0.000055 -0.000388
7 C 2.072249 1.401759 2.069017 0.000042 0.001026 -0.000019
8 C 1.059977 -0.964575 1.221608 0.000263 -0.000025 0.000292
9 C -0.751657 -1.031100 -0.699879 -0.000042 0.000011 -0.000043
10 N 1.811960 -3.373333 2.251703 -0.000162 0.000033 -0.000195
11 O 3.433907 -3.420659 3.982491 0.000146 0.000306 0.000124
12 H 4.130744 -0.317215 4.418330 -0.000396 0.003956 -0.000784
13 O 0.871883 -5.338082 1.437710 0.000063 0.000021 0.000065
14 O 3.823631 1.427924 3.921916 0.000415 -0.005442 0.000934
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 28926.9 date: Tue Jun 1 12:08:11 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24361E-07
Largest S eigenvalue : 8.82970E-06
Time after variat. SCF: 28931.7
Time prior to 1st pass: 28931.8
Total DFT energy = -716.127026498933
One electron energy = -2505.133301059506
Coulomb energy = 1116.759276206668
Exchange-Corr. energy = -90.540743210081
Nuclear repulsion energy = 762.787741563986
Numeric. integr. density = 93.999975712753
Total iterative time = 100.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000028 -0.000001 -0.000019
2 N -3.395246 1.182391 -3.725064 0.000100 0.000029 0.000086
3 O -4.245376 -0.875806 -4.431838 -0.000024 -0.000018 -0.000021
4 C -1.504969 1.234809 -1.719120 -0.000022 -0.000068 -0.000080
5 C -0.482816 3.559391 -0.851528 0.000083 0.000043 0.000135
6 C 1.316413 3.738997 1.044168 -0.000290 0.000282 -0.000293
7 C 2.072249 1.401759 2.069017 -0.001198 -0.000323 -0.001715
8 C 1.059977 -0.964575 1.221608 -0.000264 -0.000224 -0.000101
9 C -0.751657 -1.031100 -0.699879 -0.000031 -0.000063 0.000028
10 N 1.811960 -3.373333 2.251703 -0.000262 0.000178 -0.000285
11 O 3.433907 -3.420659 3.982491 0.000154 0.000047 0.000213
12 H 4.130744 -0.317215 4.418330 -0.000300 0.000962 -0.000600
13 O 0.871883 -5.338082 1.437710 0.000086 0.000012 0.000058
14 O 3.823631 1.437924 3.931916 0.002006 -0.000903 0.002581
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 29125.9 date: Tue Jun 1 12:11:30 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25372E-07
Largest S eigenvalue : 8.86646E-06
Time after variat. SCF: 29130.8
Time prior to 1st pass: 29130.9
Total DFT energy = -716.127026535054
One electron energy = -2505.598891329761
Coulomb energy = 1116.993252376530
Exchange-Corr. energy = -90.542853306267
Nuclear repulsion energy = 763.021465724444
Numeric. integr. density = 93.999976668551
Total iterative time = 98.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000030 -0.000090 0.000047
2 N -3.395246 1.182391 -3.725064 -0.000094 0.000043 -0.000063
3 O -4.245376 -0.875806 -4.431838 0.000066 0.000077 0.000041
4 C -1.504969 1.234809 -1.719120 0.000036 0.000174 0.000043
5 C -0.482816 3.559391 -0.851528 -0.000108 -0.000134 -0.000154
6 C 1.316413 3.738997 1.044168 0.000294 -0.000202 0.000298
7 C 2.072249 1.401759 2.069017 0.001213 0.000304 0.001703
8 C 1.059977 -0.964575 1.221608 0.000219 0.000258 0.000095
9 C -0.751657 -1.031100 -0.699879 0.000034 -0.000066 0.000002
10 N 1.811960 -3.373333 2.251703 0.000149 -0.000291 0.000144
11 O 3.433907 -3.420659 3.982491 -0.000115 -0.000057 -0.000163
12 H 4.130744 -0.317215 4.418330 0.000288 -0.000949 0.000608
13 O 0.871883 -5.338082 1.437710 -0.000021 0.000068 -0.000003
14 O 3.823631 1.437924 3.911916 -0.002024 0.000866 -0.002596
15 H -1.194289 5.248690 -1.765295 0.000000 0.000000 0.000000
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 29326.0 date: Tue Jun 1 12:14:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25046E-07
Largest S eigenvalue : 8.84394E-06
Time after variat. SCF: 29330.9
Time prior to 1st pass: 29331.0
Total DFT energy = -716.127035662336
One electron energy = -2505.376234430297
Coulomb energy = 1116.881921724094
Exchange-Corr. energy = -90.542461557553
Nuclear repulsion energy = 762.909738601421
Numeric. integr. density = 93.999976282372
Total iterative time = 101.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000018 -0.000056 -0.000003
2 N -3.395246 1.182391 -3.725064 0.000011 0.000027 0.000024
3 O -4.245376 -0.875806 -4.431838 0.000019 0.000045 0.000021
4 C -1.504969 1.234809 -1.719120 0.000106 -0.000043 -0.000000
5 C -0.482816 3.559391 -0.851528 -0.000749 0.000698 -0.000446
6 C 1.316413 3.738997 1.044168 -0.000103 0.000176 -0.000100
7 C 2.072249 1.401759 2.069017 0.000005 0.000022 -0.000119
8 C 1.059977 -0.964575 1.221608 -0.000049 0.000014 0.000005
9 C -0.751657 -1.031100 -0.699879 0.000005 -0.000071 -0.000023
10 N 1.811960 -3.373333 2.251703 -0.000061 -0.000021 -0.000022
11 O 3.433907 -3.420659 3.982491 0.000021 -0.000007 0.000021
12 H 4.130744 -0.317215 4.418330 -0.000007 0.000003 0.000000
13 O 0.871883 -5.338082 1.437710 0.000029 0.000005 0.000004
14 O 3.823631 1.437924 3.921916 0.000041 -0.000015 0.000015
15 H -1.184289 5.248690 -1.765295 0.000743 -0.000792 0.000622
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 29535.2 date: Tue Jun 1 12:18:19 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24676E-07
Largest S eigenvalue : 8.85157E-06
Time after variat. SCF: 29540.2
Time prior to 1st pass: 29540.3
Total DFT energy = -716.127035930813
One electron energy = -2505.355924771626
Coulomb energy = 1116.870615513295
Exchange-Corr. energy = -90.541113071323
Nuclear repulsion energy = 762.899386398840
Numeric. integr. density = 93.999976118014
Total iterative time = 100.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000015 -0.000028 0.000026
2 N -3.395246 1.182391 -3.725064 0.000008 0.000054 0.000013
3 O -4.245376 -0.875806 -4.431838 0.000012 -0.000003 -0.000010
4 C -1.504969 1.234809 -1.719120 -0.000094 0.000146 -0.000038
5 C -0.482816 3.559391 -0.851528 0.000742 -0.000789 0.000434
6 C 1.316413 3.738997 1.044168 0.000105 -0.000106 0.000105
7 C 2.072249 1.401759 2.069017 -0.000029 -0.000037 0.000077
8 C 1.059977 -0.964575 1.221608 0.000004 0.000032 -0.000010
9 C -0.751657 -1.031100 -0.699879 0.000006 -0.000056 0.000062
10 N 1.811960 -3.373333 2.251703 0.000005 -0.000019 -0.000064
11 O 3.433907 -3.420659 3.982491 -0.000007 -0.000001 0.000002
12 H 4.130744 -0.317215 4.418330 -0.000008 0.000025 -0.000010
13 O 0.871883 -5.338082 1.437710 0.000006 0.000010 0.000025
14 O 3.823631 1.437924 3.921916 -0.000024 -0.000040 0.000005
15 H -1.204289 5.248690 -1.765295 -0.000732 0.000789 -0.000616
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 29738.2 date: Tue Jun 1 12:21:42 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24751E-07
Largest S eigenvalue : 8.84563E-06
Time after variat. SCF: 29743.2
Time prior to 1st pass: 29743.3
Total DFT energy = -716.127025681011
One electron energy = -2505.312492433916
Coulomb energy = 1116.848673581787
Exchange-Corr. energy = -90.540086394953
Nuclear repulsion energy = 762.876879566071
Numeric. integr. density = 93.999976529487
Total iterative time = 98.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000021 0.000063 -0.000019
2 N -3.395246 1.182391 -3.725064 0.000042 -0.000086 0.000065
3 O -4.245376 -0.875806 -4.431838 0.000014 0.000046 -0.000000
4 C -1.504969 1.234809 -1.719120 0.000083 -0.000187 0.000093
5 C -0.482816 3.559391 -0.851528 0.000691 -0.002461 0.000925
6 C 1.316413 3.738997 1.044168 0.000029 0.000116 0.000023
7 C 2.072249 1.401759 2.069017 0.000001 -0.000016 0.000004
8 C 1.059977 -0.964575 1.221608 -0.000022 0.000046 -0.000007
9 C -0.751657 -1.031100 -0.699879 -0.000001 -0.000135 0.000023
10 N 1.811960 -3.373333 2.251703 -0.000020 -0.000025 -0.000040
11 O 3.433907 -3.420659 3.982491 -0.000013 0.000004 -0.000010
12 H 4.130744 -0.317215 4.418330 -0.000014 0.000032 -0.000014
13 O 0.871883 -5.338082 1.437710 0.000024 0.000022 0.000022
14 O 3.823631 1.437924 3.921916 -0.000024 -0.000037 -0.000021
15 H -1.194289 5.258690 -1.765295 -0.000773 0.002601 -0.001050
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 29946.3 date: Tue Jun 1 12:25:11 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24963E-07
Largest S eigenvalue : 8.84984E-06
Time after variat. SCF: 29951.2
Time prior to 1st pass: 29951.3
Total DFT energy = -716.127025391889
One electron energy = -2505.419930753984
Coulomb energy = 1116.904010376195
Exchange-Corr. energy = -90.543508017047
Nuclear repulsion energy = 762.932403002947
Numeric. integr. density = 93.999975853508
Total iterative time = 98.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000017 -0.000146 0.000040
2 N -3.395246 1.182391 -3.725064 -0.000023 0.000164 -0.000028
3 O -4.245376 -0.875806 -4.431838 0.000017 -0.000003 0.000011
4 C -1.504969 1.234809 -1.719120 -0.000070 0.000295 -0.000131
5 C -0.482816 3.559391 -0.851528 -0.000736 0.002420 -0.000973
6 C 1.316413 3.738997 1.044168 -0.000027 -0.000048 -0.000018
7 C 2.072249 1.401759 2.069017 -0.000025 0.000002 -0.000046
8 C 1.059977 -0.964575 1.221608 -0.000023 0.000001 0.000002
9 C -0.751657 -1.031100 -0.699879 0.000011 0.000006 0.000014
10 N 1.811960 -3.373333 2.251703 -0.000031 -0.000010 -0.000043
11 O 3.433907 -3.420659 3.982491 0.000026 -0.000012 0.000033
12 H 4.130744 -0.317215 4.418330 -0.000000 -0.000004 0.000005
13 O 0.871883 -5.338082 1.437710 0.000009 -0.000012 0.000006
14 O 3.823631 1.437924 3.921916 0.000042 -0.000018 0.000042
15 H -1.194289 5.238690 -1.765295 0.000822 -0.002654 0.001094
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 30152.7 date: Tue Jun 1 12:28:37 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25074E-07
Largest S eigenvalue : 8.84383E-06
Time after variat. SCF: 30157.5
Time prior to 1st pass: 30157.6
Total DFT energy = -716.127034363714
One electron energy = -2505.381933254346
Coulomb energy = 1116.884895255611
Exchange-Corr. energy = -90.542666321286
Nuclear repulsion energy = 762.912669956307
Numeric. integr. density = 93.999976249320
Total iterative time = 99.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000016 -0.000067 -0.000003
2 N -3.395246 1.182391 -3.725064 0.000010 0.000037 0.000017
3 O -4.245376 -0.875806 -4.431838 0.000034 0.000044 0.000009
4 C -1.504969 1.234809 -1.719120 0.000010 -0.000017 0.000081
5 C -0.482816 3.559391 -0.851528 -0.000449 0.000940 -0.000956
6 C 1.316413 3.738997 1.044168 -0.000090 0.000178 -0.000127
7 C 2.072249 1.401759 2.069017 -0.000109 0.000033 -0.000021
8 C 1.059977 -0.964575 1.221608 -0.000016 0.000009 -0.000027
9 C -0.751657 -1.031100 -0.699879 -0.000037 -0.000062 0.000014
10 N 1.811960 -3.373333 2.251703 -0.000007 -0.000027 -0.000073
11 O 3.433907 -3.420659 3.982491 0.000018 -0.000008 0.000029
12 H 4.130744 -0.317215 4.418330 -0.000003 0.000000 -0.000001
13 O 0.871883 -5.338082 1.437710 0.000007 0.000006 0.000024
14 O 3.823631 1.437924 3.921916 0.000018 -0.000011 0.000044
15 H -1.194289 5.248690 -1.755295 0.000632 -0.001071 0.000982
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 30357.7 date: Tue Jun 1 12:32:02 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24647E-07
Largest S eigenvalue : 8.85168E-06
Time after variat. SCF: 30362.7
Time prior to 1st pass: 30362.8
Total DFT energy = -716.127034508969
One electron energy = -2505.350261821891
Coulomb energy = 1116.867664311376
Exchange-Corr. energy = -90.540911981477
Nuclear repulsion energy = 762.896474983023
Numeric. integr. density = 93.999976150094
Total iterative time = 100.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000013 -0.000016 0.000025
2 N -3.395246 1.182391 -3.725064 0.000009 0.000043 0.000020
3 O -4.245376 -0.875806 -4.431838 -0.000002 -0.000001 0.000001
4 C -1.504969 1.234809 -1.719120 0.000003 0.000121 -0.000119
5 C -0.482816 3.559391 -0.851528 0.000428 -0.001021 0.000951
6 C 1.316413 3.738997 1.044168 0.000091 -0.000108 0.000133
7 C 2.072249 1.401759 2.069017 0.000085 -0.000049 -0.000020
8 C 1.059977 -0.964575 1.221608 -0.000029 0.000037 0.000022
9 C -0.751657 -1.031100 -0.699879 0.000048 -0.000066 0.000025
10 N 1.811960 -3.373333 2.251703 -0.000048 -0.000014 -0.000013
11 O 3.433907 -3.420659 3.982491 -0.000004 -0.000000 -0.000005
12 H 4.130744 -0.317215 4.418330 -0.000012 0.000028 -0.000008
13 O 0.871883 -5.338082 1.437710 0.000029 0.000009 0.000005
14 O 3.823631 1.437924 3.921916 -0.000001 -0.000045 -0.000025
15 H -1.194289 5.248690 -1.775295 -0.000607 0.001059 -0.000983
16 H -1.515868 -2.799558 -1.343333 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 30565.1 date: Tue Jun 1 12:35:29 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24658E-07
Largest S eigenvalue : 8.84762E-06
Time after variat. SCF: 30570.1
Time prior to 1st pass: 30570.2
Total DFT energy = -716.127035048200
One electron energy = -2505.385427555237
Coulomb energy = 1116.885284912589
Exchange-Corr. energy = -90.542637507542
Nuclear repulsion energy = 762.915745101990
Numeric. integr. density = 93.999975849777
Total iterative time = 100.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000006 -0.000061 0.000015
2 N -3.395246 1.182391 -3.725064 -0.000009 0.000069 0.000056
3 O -4.245376 -0.875806 -4.431838 -0.000009 0.000011 -0.000021
4 C -1.504969 1.234809 -1.719120 0.000097 0.000129 0.000004
5 C -0.482816 3.559391 -0.851528 0.000005 -0.000032 -0.000042
6 C 1.316413 3.738997 1.044168 -0.000008 0.000035 0.000007
7 C 2.072249 1.401759 2.069017 -0.000014 -0.000004 -0.000064
8 C 1.059977 -0.964575 1.221608 -0.000045 -0.000150 -0.000061
9 C -0.751657 -1.031100 -0.699879 -0.000853 -0.001044 -0.000426
10 N 1.811960 -3.373333 2.251703 -0.000083 -0.000065 -0.000053
11 O 3.433907 -3.420659 3.982491 0.000025 -0.000001 0.000028
12 H 4.130744 -0.317215 4.418330 -0.000005 0.000007 -0.000001
13 O 0.871883 -5.338082 1.437710 0.000040 0.000044 0.000033
14 O 3.823631 1.437924 3.921916 0.000009 -0.000031 0.000003
15 H -1.194289 5.248690 -1.765295 0.000017 0.000006 0.000001
16 H -1.505868 -2.799558 -1.343333 0.000828 0.001087 0.000521
atom: 16 xyz: 1(-) wall time: 30778.7 date: Tue Jun 1 12:39:03 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25149E-07
Largest S eigenvalue : 8.84804E-06
Time after variat. SCF: 30783.7
Time prior to 1st pass: 30783.7
Total DFT energy = -716.127035190132
One electron energy = -2505.346788330256
Coulomb energy = 1116.867304107796
Exchange-Corr. energy = -90.540936440244
Nuclear repulsion energy = 762.893385472571
Numeric. integr. density = 93.999976551180
Total iterative time = 98.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000009 -0.000020 0.000007
2 N -3.395246 1.182391 -3.725064 0.000024 -0.000001 -0.000022
3 O -4.245376 -0.875806 -4.431838 0.000043 0.000038 0.000035
4 C -1.504969 1.234809 -1.719120 -0.000085 -0.000012 -0.000043
5 C -0.482816 3.559391 -0.851528 -0.000018 -0.000060 0.000033
6 C 1.316413 3.738997 1.044168 0.000006 0.000030 -0.000005
7 C 2.072249 1.401759 2.069017 -0.000009 -0.000002 0.000022
8 C 1.059977 -0.964575 1.221608 0.000007 0.000196 0.000063
9 C -0.751657 -1.031100 -0.699879 0.000867 0.000914 0.000457
10 N 1.811960 -3.373333 2.251703 0.000040 0.000035 -0.000020
11 O 3.433907 -3.420659 3.982491 -0.000014 -0.000007 -0.000008
12 H 4.130744 -0.317215 4.418330 -0.000010 0.000021 -0.000009
13 O 0.871883 -5.338082 1.437710 -0.000012 -0.000045 -0.000011
14 O 3.823631 1.437924 3.921916 0.000008 -0.000026 0.000017
15 H -1.194289 5.248690 -1.765295 0.000003 -0.000010 0.000004
16 H -1.525868 -2.799558 -1.343333 -0.000840 -0.001052 -0.000519
atom: 16 xyz: 2(+) wall time: 30981.6 date: Tue Jun 1 12:42:26 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24090E-07
Largest S eigenvalue : 8.84596E-06
Time after variat. SCF: 30986.5
Time prior to 1st pass: 30986.6
Total DFT energy = -716.127023244817
One electron energy = -2505.408510940635
Coulomb energy = 1116.896333961802
Exchange-Corr. energy = -90.543737825945
Nuclear repulsion energy = 762.928891559960
Numeric. integr. density = 93.999976109219
Total iterative time = 99.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000020 0.000010 -0.000013
2 N -3.395246 1.182391 -3.725064 0.000008 -0.000084 0.000023
3 O -4.245376 -0.875806 -4.431838 0.000022 0.000097 0.000005
4 C -1.504969 1.234809 -1.719120 -0.000103 -0.000122 -0.000112
5 C -0.482816 3.559391 -0.851528 0.000002 -0.000091 0.000014
6 C 1.316413 3.738997 1.044168 0.000010 0.000046 0.000010
7 C 2.072249 1.401759 2.069017 -0.000020 -0.000035 -0.000024
8 C 1.059977 -0.964575 1.221608 -0.000033 0.000050 -0.000011
9 C -0.751657 -1.031100 -0.699879 -0.000987 -0.002890 -0.000799
10 N 1.811960 -3.373333 2.251703 -0.000033 -0.000008 -0.000054
11 O 3.433907 -3.420659 3.982491 -0.000009 -0.000003 -0.000006
12 H 4.130744 -0.317215 4.418330 -0.000007 0.000017 -0.000004
13 O 0.871883 -5.338082 1.437710 0.000052 -0.000016 0.000054
14 O 3.823631 1.437924 3.921916 0.000023 -0.000021 0.000025
15 H -1.194289 5.248690 -1.765295 0.000001 0.000005 -0.000007
16 H -1.515868 -2.789558 -1.343333 0.001094 0.003044 0.000898
atom: 16 xyz: 2(-) wall time: 31186.2 date: Tue Jun 1 12:45:50 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25628E-07
Largest S eigenvalue : 8.84957E-06
Time after variat. SCF: 31191.0
Time prior to 1st pass: 31191.1
Total DFT energy = -716.127023823066
One electron energy = -2505.323914907543
Coulomb energy = 1116.856350393577
Exchange-Corr. energy = -90.539859298530
Nuclear repulsion energy = 762.880399989430
Numeric. integr. density = 93.999976279774
Total iterative time = 100.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000016 -0.000093 0.000034
2 N -3.395246 1.182391 -3.725064 0.000011 0.000160 0.000014
3 O -4.245376 -0.875806 -4.431838 0.000010 -0.000052 0.000006
4 C -1.504969 1.234809 -1.719120 0.000117 0.000224 0.000077
5 C -0.482816 3.559391 -0.851528 -0.000018 -0.000005 -0.000025
6 C 1.316413 3.738997 1.044168 -0.000010 0.000022 -0.000007
7 C 2.072249 1.401759 2.069017 -0.000005 0.000021 -0.000020
8 C 1.059977 -0.964575 1.221608 -0.000013 -0.000005 0.000006
9 C -0.751657 -1.031100 -0.699879 0.000958 0.002698 0.000804
10 N 1.811960 -3.373333 2.251703 -0.000021 -0.000029 -0.000031
11 O 3.433907 -3.420659 3.982491 0.000023 -0.000006 0.000029
12 H 4.130744 -0.317215 4.418330 -0.000008 0.000009 -0.000005
13 O 0.871883 -5.338082 1.437710 -0.000018 0.000029 -0.000026
14 O 3.823631 1.437924 3.921916 -0.000004 -0.000034 -0.000004
15 H -1.194289 5.248690 -1.765295 0.000018 -0.000005 0.000011
16 H -1.515868 -2.809558 -1.343333 -0.001056 -0.002935 -0.000864
atom: 16 xyz: 3(+) wall time: 31391.3 date: Tue Jun 1 12:49:16 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24730E-07
Largest S eigenvalue : 8.84756E-06
Time after variat. SCF: 31396.3
Time prior to 1st pass: 31396.4
Total DFT energy = -716.127035652195
One electron energy = -2505.382634571918
Coulomb energy = 1116.883972878545
Exchange-Corr. energy = -90.542504353173
Nuclear repulsion energy = 762.914130394351
Numeric. integr. density = 93.999975834645
Total iterative time = 98.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 0.000002 -0.000064 0.000023
2 N -3.395246 1.182391 -3.725064 0.000049 0.000070 0.000001
3 O -4.245376 -0.875806 -4.431838 -0.000011 0.000007 -0.000020
4 C -1.504969 1.234809 -1.719120 0.000047 0.000159 0.000076
5 C -0.482816 3.559391 -0.851528 -0.000044 -0.000023 -0.000000
6 C 1.316413 3.738997 1.044168 0.000005 0.000032 -0.000007
7 C 2.072249 1.401759 2.069017 -0.000053 0.000004 -0.000028
8 C 1.059977 -0.964575 1.221608 -0.000096 -0.000158 -0.000014
9 C -0.751657 -1.031100 -0.699879 -0.000441 -0.000869 -0.000731
10 N 1.811960 -3.373333 2.251703 -0.000034 -0.000067 -0.000088
11 O 3.433907 -3.420659 3.982491 0.000022 -0.000000 0.000030
12 H 4.130744 -0.317215 4.418330 -0.000005 0.000007 -0.000001
13 O 0.871883 -5.338082 1.437710 0.000033 0.000042 0.000029
14 O 3.823631 1.437924 3.921916 -0.000001 -0.000032 0.000007
15 H -1.194289 5.248690 -1.765295 0.000010 0.000006 0.000010
16 H -1.515868 -2.799558 -1.333333 0.000517 0.000887 0.000713
atom: 16 xyz: 3(-) wall time: 31595.9 date: Tue Jun 1 12:52:40 2021
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.25068E-07
Largest S eigenvalue : 8.84809E-06
Time after variat. SCF: 31600.8
Time prior to 1st pass: 31600.9
Total DFT energy = -716.127035840822
One electron energy = -2505.349585493346
Coulomb energy = 1116.868617350747
Exchange-Corr. energy = -90.541067689659
Nuclear repulsion energy = 762.894999991436
Numeric. integr. density = 93.999976561999
Total iterative time = 101.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -4.078449 3.210836 -4.646409 -0.000006 -0.000015 -0.000002
2 N -3.395246 1.182391 -3.725064 -0.000033 -0.000005 0.000033
3 O -4.245376 -0.875806 -4.431838 0.000046 0.000043 0.000034
4 C -1.504969 1.234809 -1.719120 -0.000034 -0.000042 -0.000116
5 C -0.482816 3.559391 -0.851528 0.000030 -0.000069 -0.000008
6 C 1.316413 3.738997 1.044168 -0.000006 0.000033 0.000009
7 C 2.072249 1.401759 2.069017 0.000030 -0.000010 -0.000013
8 C 1.059977 -0.964575 1.221608 0.000056 0.000205 0.000016
9 C -0.751657 -1.031100 -0.699879 0.000446 0.000745 0.000772
10 N 1.811960 -3.373333 2.251703 -0.000002 0.000044 0.000020
11 O 3.433907 -3.420659 3.982491 -0.000014 -0.000008 -0.000013
12 H 4.130744 -0.317215 4.418330 -0.000011 0.000022 -0.000009
13 O 0.871883 -5.338082 1.437710 -0.000009 -0.000048 -0.000010
14 O 3.823631 1.437924 3.921916 0.000017 -0.000026 0.000011
15 H -1.194289 5.248690 -1.765295 0.000009 -0.000010 -0.000004
16 H -1.515868 -2.799558 -1.353333 -0.000520 -0.000858 -0.000722
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.1191 -0.1163 0.1043 -0.1419 0.0941 -0.0767 0.0348 -0.0133
2 -0.1163 0.4978 -0.1653 0.0899 -0.3693 0.1256 0.0082 -0.1200
3 0.1043 -0.1653 0.1544 -0.0756 0.1279 -0.1726 0.0075 -0.0001
4 -0.1419 0.0899 -0.0756 0.4158 0.0228 0.1912 -0.1548 -0.1114
5 0.0941 -0.3693 0.1279 0.0228 0.8439 -0.0368 -0.1265 -0.3666
6 -0.0767 0.1256 -0.1726 0.1912 -0.0368 0.4409 -0.0708 -0.0906
7 0.0348 0.0082 0.0075 -0.1548 -0.1265 -0.0708 0.1356 0.1495
8 -0.0133 -0.1200 -0.0001 -0.1114 -0.3666 -0.0906 0.1495 0.4933
9 0.0080 0.0276 0.0331 -0.0727 -0.1148 -0.1440 0.1006 0.1155
10 -0.0059 0.0271 -0.0297 -0.0899 -0.0059 -0.0086 -0.0103 -0.0287
11 0.0337 -0.0129 0.0389 -0.0073 -0.1153 -0.0046 -0.0325 -0.0066
12 -0.0304 0.0321 -0.0158 -0.0085 -0.0032 -0.0900 -0.0293 -0.0279
13 0.0000 -0.0067 -0.0005 -0.0219 -0.0148 -0.0178 0.0016 0.0016
14 0.0007 -0.0068 0.0015 -0.0152 0.0236 -0.0187 0.0050 -0.0027
15 -0.0013 -0.0060 0.0003 -0.0179 -0.0181 -0.0212 -0.0034 0.0018
16 -0.0005 0.0019 -0.0007 0.0059 -0.0060 0.0014 -0.0026 -0.0012
17 0.0002 0.0024 -0.0001 -0.0030 -0.0081 -0.0021 -0.0012 0.0012
18 -0.0006 0.0018 -0.0008 0.0011 -0.0050 0.0067 -0.0014 -0.0016
19 0.0006 -0.0021 0.0013 -0.0030 0.0004 -0.0068 0.0010 0.0029
20 0.0027 -0.0055 0.0034 -0.0058 0.0013 -0.0059 -0.0018 -0.0011
21 0.0009 -0.0018 0.0007 -0.0062 0.0007 -0.0033 0.0029 0.0029
22 -0.0035 0.0029 -0.0021 0.0178 0.0038 0.0048 -0.0041 -0.0060
23 0.0025 0.0021 0.0023 0.0006 -0.0084 0.0028 -0.0000 0.0013
24 -0.0020 0.0027 -0.0042 0.0050 0.0061 0.0177 -0.0012 -0.0068
25 -0.0025 0.0071 -0.0081 -0.0260 0.0063 -0.0208 0.0023 0.0120
26 -0.0055 0.0045 -0.0059 0.0193 0.0086 0.0190 -0.0025 -0.0055
27 -0.0046 0.0022 -0.0007 -0.0235 0.0112 -0.0331 0.0003 0.0133
28 0.0000 -0.0010 0.0011 -0.0003 0.0031 -0.0023 0.0004 -0.0012
29 -0.0039 0.0020 -0.0044 0.0110 0.0057 0.0112 -0.0041 -0.0066
30 0.0014 -0.0013 0.0007 -0.0030 0.0027 -0.0019 0.0001 -0.0005
31 -0.0011 0.0013 -0.0017 0.0019 -0.0002 0.0032 -0.0005 -0.0001
32 0.0005 -0.0002 0.0006 -0.0010 -0.0005 -0.0011 0.0005 0.0005
33 -0.0016 0.0014 -0.0014 0.0032 -0.0003 0.0024 -0.0005 -0.0001
34 0.0005 -0.0012 0.0006 -0.0007 0.0003 -0.0002 0.0005 0.0007
35 0.0001 0.0002 0.0001 0.0009 -0.0006 0.0010 -0.0005 -0.0005
36 0.0006 -0.0016 0.0009 -0.0004 0.0002 -0.0010 0.0006 0.0012
37 0.0000 0.0010 -0.0000 -0.0015 -0.0036 -0.0020 0.0010 0.0026
38 0.0014 0.0000 0.0015 -0.0049 -0.0040 -0.0047 0.0026 0.0043
39 -0.0004 0.0018 -0.0006 -0.0016 -0.0049 -0.0006 0.0013 0.0030
40 -0.0021 0.0037 -0.0027 0.0052 -0.0015 0.0088 -0.0020 -0.0029
41 -0.0003 0.0011 -0.0004 -0.0001 -0.0017 -0.0003 0.0009 0.0018
42 -0.0029 0.0045 -0.0033 0.0097 -0.0007 0.0075 -0.0045 -0.0047
43 -0.0016 -0.0014 -0.0015 0.0001 -0.0014 0.0005 0.0004 0.0024
44 -0.0019 0.0105 -0.0030 0.0032 -0.0125 0.0046 -0.0002 0.0024
45 -0.0014 -0.0025 -0.0014 0.0001 -0.0003 -0.0001 0.0018 0.0022
46 0.0008 -0.0021 0.0004 -0.0016 0.0035 0.0039 -0.0026 -0.0013
47 -0.0018 0.0052 -0.0023 -0.0002 -0.0122 0.0004 0.0006 0.0075
48 0.0004 -0.0025 0.0012 0.0041 0.0037 -0.0016 -0.0029 -0.0018
9 10 11 12 13 14 15 16
1 0.0080 -0.0059 0.0337 -0.0304 0.0000 0.0007 -0.0013 -0.0005
2 0.0276 0.0271 -0.0129 0.0321 -0.0067 -0.0068 -0.0060 0.0019
3 0.0331 -0.0297 0.0389 -0.0158 -0.0005 0.0015 0.0003 -0.0007
4 -0.0727 -0.0899 -0.0073 -0.0085 -0.0219 -0.0152 -0.0179 0.0059
5 -0.1148 -0.0059 -0.1153 -0.0032 -0.0148 0.0236 -0.0181 -0.0060
6 -0.1440 -0.0086 -0.0046 -0.0900 -0.0178 -0.0187 -0.0212 0.0014
7 0.1006 -0.0103 -0.0325 -0.0293 0.0016 0.0050 -0.0034 -0.0026
8 0.1155 -0.0287 -0.0066 -0.0279 0.0016 -0.0027 0.0018 -0.0012
9 0.1251 -0.0297 -0.0320 -0.0083 -0.0029 0.0059 0.0003 -0.0014
10 -0.0297 0.2985 -0.0042 0.1883 -0.0922 -0.0540 -0.0252 -0.0065
11 -0.0320 -0.0042 0.7246 -0.0620 -0.0209 -0.2349 -0.0060 -0.0365
12 -0.0083 0.1883 -0.0620 0.3282 -0.0285 -0.0411 -0.0898 -0.0245
13 -0.0029 -0.0922 -0.0209 -0.0285 0.3725 -0.0294 0.2535 -0.1854
14 0.0059 -0.0540 -0.2349 -0.0411 -0.0294 0.6205 -0.0765 -0.0056
15 0.0003 -0.0252 -0.0060 -0.0898 0.2535 -0.0765 0.4135 -0.1482
16 -0.0014 -0.0065 -0.0365 -0.0245 -0.1854 -0.0056 -0.1482 0.2899
17 -0.0014 -0.0176 0.0216 -0.0192 -0.0004 -0.0898 0.0036 -0.0466
18 -0.0026 -0.0262 -0.0390 -0.0046 -0.1485 -0.0019 -0.2035 0.2446
19 0.0025 0.0013 0.0047 0.0061 -0.0257 0.0209 -0.0193 -0.0813
20 -0.0020 0.0097 -0.0335 0.0133 0.0132 0.0107 0.0121 0.0420
21 0.0012 0.0055 0.0078 0.0004 -0.0187 0.0203 -0.0310 -0.0257
22 -0.0006 -0.0160 0.0417 -0.0282 -0.0144 -0.0168 -0.0109 0.0260
23 -0.0005 0.0163 -0.0055 0.0184 0.0043 -0.0028 0.0045 0.0042
24 -0.0035 -0.0257 0.0456 -0.0251 -0.0129 -0.0180 -0.0146 0.0110
25 -0.0015 -0.0938 0.0376 -0.0406 0.0253 0.0038 0.0164 -0.0122
26 -0.0019 0.0675 -0.3136 0.0963 -0.0177 -0.0587 -0.0122 0.0141
27 0.0016 -0.0435 0.0650 -0.1112 0.0173 0.0113 0.0268 -0.0118
28 -0.0002 0.0050 -0.0109 -0.0096 0.0049 0.0012 0.0001 -0.0006
29 -0.0036 -0.0106 0.0262 -0.0122 -0.0087 -0.0067 -0.0081 -0.0020
30 0.0008 -0.0096 -0.0127 0.0059 0.0011 0.0022 0.0056 -0.0049
31 -0.0005 -0.0029 0.0073 -0.0015 -0.0038 -0.0031 -0.0031 0.0034
32 0.0005 0.0019 0.0008 0.0017 -0.0001 -0.0005 -0.0001 0.0028
33 -0.0006 -0.0011 0.0076 -0.0038 -0.0035 -0.0033 -0.0039 0.0033
34 0.0003 0.0006 -0.0003 0.0009 -0.0001 0.0005 -0.0016 -0.0020
35 -0.0004 -0.0005 -0.0062 -0.0000 0.0040 0.0051 0.0039 -0.0064
36 0.0007 0.0012 0.0004 0.0010 -0.0023 0.0001 -0.0010 -0.0063
37 0.0010 0.0004 -0.0030 0.0048 -0.0007 0.0020 0.0014 -0.0000
38 0.0023 0.0032 -0.0085 0.0038 0.0014 0.0015 0.0011 -0.0006
39 0.0009 0.0041 -0.0031 0.0011 0.0011 0.0015 -0.0011 0.0020
40 -0.0032 -0.0066 -0.0104 -0.0014 0.0130 0.0068 0.0076 -0.0208
41 0.0009 0.0001 0.0058 -0.0009 -0.0005 -0.0092 0.0008 0.0363
42 -0.0031 -0.0029 -0.0121 -0.0062 0.0096 0.0089 0.0145 -0.0292
43 0.0016 0.0100 -0.0095 0.0019 -0.0745 0.0744 -0.0440 -0.0104
44 -0.0006 0.0076 -0.0241 0.0112 0.0714 -0.2441 0.0949 0.0028
45 0.0004 0.0003 -0.0069 0.0100 -0.0438 0.0980 -0.0954 -0.0090
46 -0.0028 0.0091 0.0071 0.0024 0.0012 0.0014 -0.0038 -0.0007
47 -0.0000 -0.0110 -0.0173 -0.0095 0.0010 -0.0043 0.0019 0.0010
48 -0.0027 0.0040 0.0100 0.0096 -0.0037 0.0023 0.0004 0.0005
17 18 19 20 21 22 23 24
1 0.0002 -0.0006 0.0006 0.0027 0.0009 -0.0035 0.0025 -0.0020
2 0.0024 0.0018 -0.0021 -0.0055 -0.0018 0.0029 0.0021 0.0027
3 -0.0001 -0.0008 0.0013 0.0034 0.0007 -0.0021 0.0023 -0.0042
4 -0.0030 0.0011 -0.0030 -0.0058 -0.0062 0.0178 0.0006 0.0050
5 -0.0081 -0.0050 0.0004 0.0013 0.0007 0.0038 -0.0084 0.0061
6 -0.0021 0.0067 -0.0068 -0.0059 -0.0033 0.0048 0.0028 0.0177
7 -0.0012 -0.0014 0.0010 -0.0018 0.0029 -0.0041 -0.0000 -0.0012
8 0.0012 -0.0016 0.0029 -0.0011 0.0029 -0.0060 0.0013 -0.0068
9 -0.0014 -0.0026 0.0025 -0.0020 0.0012 -0.0006 -0.0005 -0.0035
10 -0.0176 -0.0262 0.0013 0.0097 0.0055 -0.0160 0.0163 -0.0257
11 0.0216 -0.0390 0.0047 -0.0335 0.0078 0.0417 -0.0055 0.0456
12 -0.0192 -0.0046 0.0061 0.0133 0.0004 -0.0282 0.0184 -0.0251
13 -0.0004 -0.1485 -0.0257 0.0132 -0.0187 -0.0144 0.0043 -0.0129
14 -0.0898 -0.0019 0.0209 0.0107 0.0203 -0.0168 -0.0028 -0.0180
15 0.0036 -0.2035 -0.0193 0.0121 -0.0310 -0.0109 0.0045 -0.0146
16 -0.0466 0.2446 -0.0813 0.0420 -0.0257 0.0260 0.0042 0.0110
17 0.3381 -0.0757 0.0258 -0.2234 0.0433 -0.0064 -0.0263 -0.0025
18 -0.0757 0.3311 -0.0243 0.0602 -0.0924 0.0119 0.0085 0.0273
19 0.0258 -0.0243 0.3790 0.0068 0.2245 -0.1104 -0.0450 -0.0433
20 -0.2234 0.0602 0.0068 0.5481 -0.0296 -0.0262 -0.1850 -0.0163
21 0.0433 -0.0924 0.2245 -0.0296 0.4080 -0.0450 -0.0363 -0.1100
22 -0.0064 0.0119 -0.1104 -0.0262 -0.0450 0.3845 0.0644 0.2758
23 -0.0263 0.0085 -0.0450 -0.1850 -0.0363 0.0644 0.4954 0.0324
24 -0.0025 0.0273 -0.0433 -0.0163 -0.1100 0.2758 0.0324 0.4094
25 0.0125 -0.0104 -0.0056 -0.0448 -0.0065 -0.1719 -0.0100 -0.1242
26 -0.0086 0.0154 -0.0229 0.0198 -0.0258 -0.0351 -0.1029 -0.0327
27 0.0154 -0.0175 -0.0096 -0.0480 -0.0010 -0.1226 -0.0064 -0.1839
28 -0.0008 -0.0052 0.0230 0.0014 0.0309 -0.0976 -0.0088 -0.0154
29 -0.0099 -0.0008 -0.0050 -0.0428 -0.0018 -0.0068 -0.1025 -0.0054
30 0.0008 -0.0010 0.0315 0.0050 0.0267 -0.0156 -0.0074 -0.0981
31 -0.0036 0.0039 -0.0159 -0.0058 -0.0160 -0.0133 0.0253 -0.0365
32 -0.0037 0.0033 -0.0102 0.0004 -0.0109 0.0250 0.0130 0.0271
33 -0.0034 0.0039 -0.0157 -0.0062 -0.0163 -0.0365 0.0275 -0.0228
34 0.0005 -0.0067 -0.0089 0.0323 -0.0120 -0.0003 -0.0012 0.0005
35 0.0048 -0.0068 0.0201 0.0029 0.0210 0.0003 -0.0115 0.0014
36 0.0009 -0.0026 -0.0116 0.0341 -0.0161 0.0001 -0.0007 -0.0004
37 0.0007 0.0016 -0.0004 0.0018 -0.0067 0.0206 -0.0124 0.0002
38 -0.0049 -0.0003 0.0083 0.0086 0.0086 -0.0132 -0.0769 -0.0047
39 0.0012 0.0003 -0.0077 0.0006 -0.0025 0.0002 -0.0045 0.0218
40 0.0235 -0.0281 -0.1615 -0.0349 -0.1190 -0.0123 -0.0244 -0.0249
41 -0.0022 0.0390 -0.0057 -0.1030 -0.0005 -0.0284 0.0046 -0.0293
42 0.0242 -0.0295 -0.1205 -0.0313 -0.1709 -0.0241 -0.0241 -0.0098
43 0.0141 -0.0102 0.0017 0.0029 -0.0098 -0.0027 -0.0009 0.0007
44 0.0082 0.0021 0.0013 -0.0009 0.0025 0.0001 0.0022 -0.0005
45 0.0143 -0.0130 -0.0097 0.0041 -0.0000 0.0007 -0.0014 -0.0025
46 0.0002 0.0006 -0.0003 -0.0001 -0.0043 -0.0026 -0.0173 -0.0062
47 0.0012 0.0008 -0.0008 -0.0028 -0.0002 -0.0010 0.0027 -0.0008
48 -0.0000 -0.0008 -0.0041 0.0007 -0.0007 -0.0076 -0.0182 -0.0015
25 26 27 28 29 30 31 32
1 -0.0025 -0.0055 -0.0046 0.0000 -0.0039 0.0014 -0.0011 0.0005
2 0.0071 0.0045 0.0022 -0.0010 0.0020 -0.0013 0.0013 -0.0002
3 -0.0081 -0.0059 -0.0007 0.0011 -0.0044 0.0007 -0.0017 0.0006
4 -0.0260 0.0193 -0.0235 -0.0003 0.0110 -0.0030 0.0019 -0.0010
5 0.0063 0.0086 0.0112 0.0031 0.0057 0.0027 -0.0002 -0.0005
6 -0.0208 0.0190 -0.0331 -0.0023 0.0112 -0.0019 0.0032 -0.0011
7 0.0023 -0.0025 0.0003 0.0004 -0.0041 0.0001 -0.0005 0.0005
8 0.0120 -0.0055 0.0133 -0.0012 -0.0066 -0.0005 -0.0001 0.0005
9 -0.0015 -0.0019 0.0016 -0.0002 -0.0036 0.0008 -0.0005 0.0005
10 -0.0938 0.0675 -0.0435 0.0050 -0.0106 -0.0096 -0.0029 0.0019
11 0.0376 -0.3136 0.0650 -0.0109 0.0262 -0.0127 0.0073 0.0008
12 -0.0406 0.0963 -0.1112 -0.0096 -0.0122 0.0059 -0.0015 0.0017
13 0.0253 -0.0177 0.0173 0.0049 -0.0087 0.0011 -0.0038 -0.0001
14 0.0038 -0.0587 0.0113 0.0012 -0.0067 0.0022 -0.0031 -0.0005
15 0.0164 -0.0122 0.0268 0.0001 -0.0081 0.0056 -0.0031 -0.0001
16 -0.0122 0.0141 -0.0118 -0.0006 -0.0020 -0.0049 0.0034 0.0028
17 0.0125 -0.0086 0.0154 -0.0008 -0.0099 0.0008 -0.0036 -0.0037
18 -0.0104 0.0154 -0.0175 -0.0052 -0.0008 -0.0010 0.0039 0.0033
19 -0.0056 -0.0229 -0.0096 0.0230 -0.0050 0.0315 -0.0159 -0.0102
20 -0.0448 0.0198 -0.0480 0.0014 -0.0428 0.0050 -0.0058 0.0004
21 -0.0065 -0.0258 -0.0010 0.0309 -0.0018 0.0267 -0.0160 -0.0109
22 -0.1719 -0.0351 -0.1226 -0.0976 -0.0068 -0.0156 -0.0133 0.0250
23 -0.0100 -0.1029 -0.0064 -0.0088 -0.1025 -0.0074 0.0253 0.0130
24 -0.1242 -0.0327 -0.1839 -0.0154 -0.0054 -0.0981 -0.0365 0.0271
25 0.3911 0.0419 0.2732 -0.0176 0.0352 -0.0138 0.0092 -0.0004
26 0.0419 0.7683 -0.0160 0.0309 -0.0177 0.0338 -0.0000 -0.0053
27 0.2732 -0.0160 0.4213 -0.0133 0.0384 -0.0257 0.0037 0.0006
28 -0.0176 0.0309 -0.0133 0.4806 0.0907 0.2578 -0.2233 0.0257
29 0.0352 -0.0177 0.0384 0.0907 0.6764 0.0541 0.0070 -0.1399
30 -0.0138 0.0338 -0.0257 0.2578 0.0541 0.4998 -0.1587 0.0336
31 0.0092 -0.0000 0.0037 -0.2233 0.0070 -0.1587 0.2626 0.0043
32 -0.0004 -0.0053 0.0006 0.0257 -0.1399 0.0336 0.0043 0.1589
33 0.0037 0.0010 0.0096 -0.1602 0.0134 -0.2468 0.2458 -0.0076
34 -0.0016 0.0017 -0.0009 -0.0082 -0.0091 -0.0071 -0.0030 0.0075
35 -0.0039 0.0001 -0.0042 -0.0271 0.0144 -0.0303 0.0200 -0.0031
36 -0.0006 0.0021 -0.0018 -0.0050 -0.0114 -0.0049 0.0025 0.0077
37 -0.0044 0.0052 -0.0075 -0.1558 -0.1131 -0.0725 -0.0276 -0.0589
38 -0.0086 0.0037 -0.0093 -0.1189 -0.3901 -0.0967 -0.0377 0.0099
39 -0.0059 0.0050 -0.0044 -0.0763 -0.0909 -0.1511 -0.0494 -0.0621
40 0.0015 -0.0004 -0.0035 -0.0136 0.0198 -0.0193 0.0153 0.0023
41 0.0046 -0.0074 0.0061 0.0152 -0.0037 0.0169 -0.0148 -0.0309
42 -0.0032 0.0002 0.0013 -0.0206 0.0234 -0.0214 0.0135 0.0052
43 -0.0000 -0.0008 -0.0042 -0.0033 -0.0001 0.0021 0.0014 -0.0003
44 -0.0006 -0.0071 0.0004 0.0005 -0.0008 0.0002 -0.0020 0.0008
45 -0.0043 0.0002 -0.0005 0.0020 -0.0007 -0.0030 0.0011 -0.0004
46 -0.0860 -0.0979 -0.0442 -0.0062 -0.0050 -0.0016 0.0019 0.0003
47 -0.0973 -0.2794 -0.0801 -0.0006 0.0010 -0.0011 -0.0016 0.0002
48 -0.0444 -0.0807 -0.0752 -0.0016 -0.0055 -0.0054 0.0018 0.0004
33 34 35 36 37 38 39 40
1 -0.0016 0.0005 0.0001 0.0006 0.0000 0.0014 -0.0004 -0.0021
2 0.0014 -0.0012 0.0002 -0.0016 0.0010 0.0000 0.0018 0.0037
3 -0.0014 0.0006 0.0001 0.0009 -0.0000 0.0015 -0.0006 -0.0027
4 0.0032 -0.0007 0.0009 -0.0004 -0.0015 -0.0049 -0.0016 0.0052
5 -0.0003 0.0003 -0.0006 0.0002 -0.0036 -0.0040 -0.0049 -0.0015
6 0.0024 -0.0002 0.0010 -0.0010 -0.0020 -0.0047 -0.0006 0.0088
7 -0.0005 0.0005 -0.0005 0.0006 0.0010 0.0026 0.0013 -0.0020
8 -0.0001 0.0007 -0.0005 0.0012 0.0026 0.0043 0.0030 -0.0029
9 -0.0006 0.0003 -0.0004 0.0007 0.0010 0.0023 0.0009 -0.0032
10 -0.0011 0.0006 -0.0005 0.0012 0.0004 0.0032 0.0041 -0.0066
11 0.0076 -0.0003 -0.0062 0.0004 -0.0030 -0.0085 -0.0031 -0.0104
12 -0.0038 0.0009 -0.0000 0.0010 0.0048 0.0038 0.0011 -0.0014
13 -0.0035 -0.0001 0.0040 -0.0023 -0.0007 0.0014 0.0011 0.0130
14 -0.0033 0.0005 0.0051 0.0001 0.0020 0.0015 0.0015 0.0068
15 -0.0039 -0.0016 0.0039 -0.0010 0.0014 0.0011 -0.0011 0.0076
16 0.0033 -0.0020 -0.0064 -0.0063 -0.0000 -0.0006 0.0020 -0.0208
17 -0.0034 0.0005 0.0048 0.0009 0.0007 -0.0049 0.0012 0.0235
18 0.0039 -0.0067 -0.0068 -0.0026 0.0016 -0.0003 0.0003 -0.0281
19 -0.0157 -0.0089 0.0201 -0.0116 -0.0004 0.0083 -0.0077 -0.1615
20 -0.0062 0.0323 0.0029 0.0341 0.0018 0.0086 0.0006 -0.0349
21 -0.0163 -0.0120 0.0210 -0.0161 -0.0067 0.0086 -0.0025 -0.1190
22 -0.0365 -0.0003 0.0003 0.0001 0.0206 -0.0132 0.0002 -0.0123
23 0.0275 -0.0012 -0.0115 -0.0007 -0.0124 -0.0769 -0.0045 -0.0244
24 -0.0228 0.0005 0.0014 -0.0004 0.0002 -0.0047 0.0218 -0.0249
25 0.0037 -0.0016 -0.0039 -0.0006 -0.0044 -0.0086 -0.0059 0.0015
26 0.0010 0.0017 0.0001 0.0021 0.0052 0.0037 0.0050 -0.0004
27 0.0096 -0.0009 -0.0042 -0.0018 -0.0075 -0.0093 -0.0044 -0.0035
28 -0.1602 -0.0082 -0.0271 -0.0050 -0.1558 -0.1189 -0.0763 -0.0136
29 0.0134 -0.0091 0.0144 -0.0114 -0.1131 -0.3901 -0.0909 0.0198
30 -0.2468 -0.0071 -0.0303 -0.0049 -0.0725 -0.0967 -0.1511 -0.0193
31 0.2458 -0.0030 0.0200 0.0025 -0.0276 -0.0377 -0.0494 0.0153
32 -0.0076 0.0075 -0.0031 0.0077 -0.0589 0.0099 -0.0621 0.0023
33 0.2937 0.0038 0.0209 -0.0054 -0.0497 -0.0388 -0.0221 0.0107
34 0.0038 0.0641 -0.0718 0.0504 0.0018 0.0006 -0.0000 -0.0439
35 0.0209 -0.0718 0.3796 -0.1109 0.0062 0.0004 0.0064 0.0554
36 -0.0054 0.0504 -0.1109 0.0875 -0.0009 0.0008 0.0014 -0.0308
37 -0.0497 0.0018 0.0062 -0.0009 0.1627 0.1695 0.1266 0.0016
38 -0.0388 0.0006 0.0004 0.0008 0.1695 0.4617 0.1403 -0.0019
39 -0.0221 -0.0000 0.0064 0.0014 0.1266 0.1403 0.1520 0.0049
40 0.0107 -0.0439 0.0554 -0.0308 0.0016 -0.0019 0.0049 0.2243
41 -0.0122 0.0373 -0.3868 0.0753 -0.0052 -0.0027 -0.0056 -0.0379
42 0.0188 -0.0294 0.0955 -0.0604 0.0053 -0.0028 0.0030 0.2020
43 0.0010 0.0001 -0.0011 0.0005 0.0011 -0.0002 -0.0011 0.0032
44 -0.0021 -0.0007 0.0018 -0.0009 0.0007 0.0017 0.0008 -0.0033
45 0.0017 0.0005 -0.0014 0.0003 -0.0011 -0.0001 0.0010 0.0009
46 0.0018 0.0003 -0.0007 0.0004 0.0026 0.0044 0.0022 0.0000
47 -0.0017 0.0001 0.0004 0.0000 0.0035 -0.0022 0.0040 0.0014
48 0.0021 0.0003 -0.0008 0.0004 0.0021 0.0045 0.0019 -0.0009
41 42 43 44 45 46 47 48
1 -0.0003 -0.0029 -0.0016 -0.0019 -0.0014 0.0008 -0.0018 0.0004
2 0.0011 0.0045 -0.0014 0.0105 -0.0025 -0.0021 0.0052 -0.0025
3 -0.0004 -0.0033 -0.0015 -0.0030 -0.0014 0.0004 -0.0023 0.0012
4 -0.0001 0.0097 0.0001 0.0032 0.0001 -0.0016 -0.0002 0.0041
5 -0.0017 -0.0007 -0.0014 -0.0125 -0.0003 0.0035 -0.0122 0.0037
6 -0.0003 0.0075 0.0005 0.0046 -0.0001 0.0039 0.0004 -0.0016
7 0.0009 -0.0045 0.0004 -0.0002 0.0018 -0.0026 0.0006 -0.0029
8 0.0018 -0.0047 0.0024 0.0024 0.0022 -0.0013 0.0075 -0.0018
9 0.0009 -0.0031 0.0016 -0.0006 0.0004 -0.0028 -0.0000 -0.0027
10 0.0001 -0.0029 0.0100 0.0076 0.0003 0.0091 -0.0110 0.0040
11 0.0058 -0.0121 -0.0095 -0.0241 -0.0069 0.0071 -0.0173 0.0100
12 -0.0009 -0.0062 0.0019 0.0112 0.0100 0.0024 -0.0095 0.0096
13 -0.0005 0.0096 -0.0745 0.0714 -0.0438 0.0012 0.0010 -0.0037
14 -0.0092 0.0089 0.0744 -0.2441 0.0980 0.0014 -0.0043 0.0023
15 0.0008 0.0145 -0.0440 0.0949 -0.0954 -0.0038 0.0019 0.0004
16 0.0363 -0.0292 -0.0104 0.0028 -0.0090 -0.0007 0.0010 0.0005
17 -0.0022 0.0242 0.0141 0.0082 0.0143 0.0002 0.0012 -0.0000
18 0.0390 -0.0295 -0.0102 0.0021 -0.0130 0.0006 0.0008 -0.0008
19 -0.0057 -0.1205 0.0017 0.0013 -0.0097 -0.0003 -0.0008 -0.0041
20 -0.1030 -0.0313 0.0029 -0.0009 0.0041 -0.0001 -0.0028 0.0007
21 -0.0005 -0.1709 -0.0098 0.0025 -0.0000 -0.0043 -0.0002 -0.0007
22 -0.0284 -0.0241 -0.0027 0.0001 0.0007 -0.0026 -0.0010 -0.0076
23 0.0046 -0.0241 -0.0009 0.0022 -0.0014 -0.0173 0.0027 -0.0182
24 -0.0293 -0.0098 0.0007 -0.0005 -0.0025 -0.0062 -0.0008 -0.0015
25 0.0046 -0.0032 -0.0000 -0.0006 -0.0043 -0.0860 -0.0973 -0.0444
26 -0.0074 0.0002 -0.0008 -0.0071 0.0002 -0.0979 -0.2794 -0.0807
27 0.0061 0.0013 -0.0042 0.0004 -0.0005 -0.0442 -0.0801 -0.0752
28 0.0152 -0.0206 -0.0033 0.0005 0.0020 -0.0062 -0.0006 -0.0016
29 -0.0037 0.0234 -0.0001 -0.0008 -0.0007 -0.0050 0.0010 -0.0055
30 0.0169 -0.0214 0.0021 0.0002 -0.0030 -0.0016 -0.0011 -0.0054
31 -0.0148 0.0135 0.0014 -0.0020 0.0011 0.0019 -0.0016 0.0018
32 -0.0309 0.0052 -0.0003 0.0008 -0.0004 0.0003 0.0002 0.0004
33 -0.0122 0.0188 0.0010 -0.0021 0.0017 0.0018 -0.0017 0.0021
34 0.0373 -0.0294 0.0001 -0.0007 0.0005 0.0003 0.0001 0.0003
35 -0.3868 0.0955 -0.0011 0.0018 -0.0014 -0.0007 0.0004 -0.0008
36 0.0753 -0.0604 0.0005 -0.0009 0.0003 0.0004 0.0000 0.0004
37 -0.0052 0.0053 0.0011 0.0007 -0.0011 0.0026 0.0035 0.0021
38 -0.0027 -0.0028 -0.0002 0.0017 -0.0001 0.0044 -0.0022 0.0045
39 -0.0056 0.0030 -0.0011 0.0008 0.0010 0.0022 0.0040 0.0019
40 -0.0379 0.2020 0.0032 -0.0033 0.0009 0.0000 0.0014 -0.0009
41 0.5338 -0.0891 0.0013 -0.0010 0.0017 -0.0003 0.0006 -0.0003
42 -0.0891 0.2588 0.0005 -0.0032 0.0035 -0.0007 0.0015 -0.0002
43 0.0013 0.0005 0.0738 -0.0794 0.0619 0.0007 -0.0009 0.0000
44 -0.0010 -0.0032 -0.0794 0.2628 -0.1068 0.0008 0.0005 0.0008
45 0.0017 0.0035 0.0619 -0.1068 0.0983 -0.0001 -0.0009 0.0007
46 -0.0003 -0.0007 0.0007 0.0008 -0.0001 0.0834 0.1072 0.0519
47 0.0006 0.0015 -0.0009 0.0005 -0.0009 0.1072 0.2989 0.0877
48 -0.0003 -0.0002 0.0000 0.0008 0.0007 0.0519 0.0877 0.0717
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.6429 [ -3.0882]
d_dipole_x/ = 0.3643 [ 1.7497]
d_dipole_x/ = -0.4030 [ -1.9355]
d_dipole_x/ = 1.3305 [ 6.3907]
d_dipole_x/ = 0.0473 [ 0.2271]
d_dipole_x/ = 1.2062 [ 5.7937]
d_dipole_x/ = -0.7307 [ -3.5095]
d_dipole_x/ = -0.4993 [ -2.3983]
d_dipole_x/ = -0.4433 [ -2.1292]
d_dipole_x/ = -0.4533 [ -2.1774]
d_dipole_x/ = 0.2066 [ 0.9922]
d_dipole_x/ = -0.5661 [ -2.7191]
d_dipole_x/ = 0.1940 [ 0.9319]
d_dipole_x/ = 0.0903 [ 0.4337]
d_dipole_x/ = 0.2454 [ 1.1785]
d_dipole_x/ = -0.6767 [ -3.2502]
d_dipole_x/ = 0.3602 [ 1.7302]
d_dipole_x/ = -0.1480 [ -0.7110]
d_dipole_x/ = 0.8540 [ 4.1017]
d_dipole_x/ = -0.2175 [ -1.0448]
d_dipole_x/ = 0.7285 [ 3.4992]
d_dipole_x/ = -0.3113 [ -1.4952]
d_dipole_x/ = 0.0640 [ 0.3074]
d_dipole_x/ = -0.3326 [ -1.5977]
d_dipole_x/ = 0.0900 [ 0.4323]
d_dipole_x/ = -0.1850 [ -0.8888]
d_dipole_x/ = 0.2758 [ 1.3246]
d_dipole_x/ = 0.8604 [ 4.1329]
d_dipole_x/ = -0.3053 [ -1.4664]
d_dipole_x/ = 0.7472 [ 3.5889]
d_dipole_x/ = -0.7828 [ -3.7598]
d_dipole_x/ = 0.1090 [ 0.5238]
d_dipole_x/ = -0.5552 [ -2.6670]
d_dipole_x/ = 0.3598 [ 1.7284]
d_dipole_x/ = 0.0218 [ 0.1049]
d_dipole_x/ = 0.0998 [ 0.4794]
d_dipole_x/ = -0.3118 [ -1.4977]
d_dipole_x/ = -0.0710 [ -0.3411]
d_dipole_x/ = -0.0011 [ -0.0051]
d_dipole_x/ = -0.9609 [ -4.6155]
d_dipole_x/ = 0.0606 [ 0.2910]
d_dipole_x/ = -0.7057 [ -3.3895]
d_dipole_x/ = 0.1052 [ 0.5052]
d_dipole_x/ = -0.0402 [ -0.1931]
d_dipole_x/ = 0.0363 [ 0.1745]
d_dipole_x/ = 0.1655 [ 0.7947]
d_dipole_x/ = -0.0170 [ -0.0818]
d_dipole_x/ = -0.0001 [ -0.0003]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0983 [ 0.4720]
d_dipole_y/ = -0.9817 [ -4.7155]
d_dipole_y/ = 0.3881 [ 1.8643]
d_dipole_y/ = -0.1985 [ -0.9533]
d_dipole_y/ = 1.4387 [ 6.9102]
d_dipole_y/ = -0.2807 [ -1.3484]
d_dipole_y/ = -0.1217 [ -0.5844]
d_dipole_y/ = -0.8407 [ -4.0383]
d_dipole_y/ = -0.0023 [ -0.0112]
d_dipole_y/ = 0.2185 [ 1.0496]
d_dipole_y/ = -0.2671 [ -1.2831]
d_dipole_y/ = 0.2610 [ 1.2535]
d_dipole_y/ = 0.0147 [ 0.0707]
d_dipole_y/ = 0.3496 [ 1.6793]
d_dipole_y/ = -0.0122 [ -0.0586]
d_dipole_y/ = 0.1356 [ 0.6513]
d_dipole_y/ = -0.4838 [ -2.3239]
d_dipole_y/ = 0.1375 [ 0.6606]
d_dipole_y/ = 0.0454 [ 0.2183]
d_dipole_y/ = 0.5864 [ 2.8165]
d_dipole_y/ = 0.0107 [ 0.0514]
d_dipole_y/ = 0.3754 [ 1.8030]
d_dipole_y/ = -0.8941 [ -4.2943]
d_dipole_y/ = 0.4884 [ 2.3457]
d_dipole_y/ = -0.2466 [ -1.1847]
d_dipole_y/ = 0.0448 [ 0.2153]
d_dipole_y/ = -0.3359 [ -1.6132]
d_dipole_y/ = -0.1522 [ -0.7310]
d_dipole_y/ = 2.2501 [ 10.8077]
d_dipole_y/ = -0.3506 [ -1.6840]
d_dipole_y/ = 0.2742 [ 1.3171]
d_dipole_y/ = -0.6518 [ -3.1307]
d_dipole_y/ = 0.3314 [ 1.5917]
d_dipole_y/ = 0.0185 [ 0.0891]
d_dipole_y/ = 0.4128 [ 1.9826]
d_dipole_y/ = 0.0070 [ 0.0335]
d_dipole_y/ = -0.2762 [ -1.3265]
d_dipole_y/ = -1.5641 [ -7.5127]
d_dipole_y/ = -0.1202 [ -0.5774]
d_dipole_y/ = 0.0103 [ 0.0493]
d_dipole_y/ = -0.3512 [ -1.6870]
d_dipole_y/ = -0.0295 [ -0.1418]
d_dipole_y/ = 0.0413 [ 0.1983]
d_dipole_y/ = 0.1075 [ 0.5165]
d_dipole_y/ = 0.0450 [ 0.2159]
d_dipole_y/ = 0.0003 [ 0.0016]
d_dipole_y/ = 0.2240 [ 1.0761]
d_dipole_y/ = -0.0097 [ -0.0464]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.4015 [ -1.9286]
d_dipole_z/ = 0.4564 [ 2.1924]
d_dipole_z/ = -0.7303 [ -3.5078]
d_dipole_z/ = 1.2204 [ 5.8618]
d_dipole_z/ = -0.0685 [ -0.3291]
d_dipole_z/ = 1.5115 [ 7.2599]
d_dipole_z/ = -0.4618 [ -2.2182]
d_dipole_z/ = -0.4772 [ -2.2920]
d_dipole_z/ = -0.7628 [ -3.6641]
d_dipole_z/ = -0.5680 [ -2.7282]
d_dipole_z/ = 0.2514 [ 1.2074]
d_dipole_z/ = -0.5657 [ -2.7174]
d_dipole_z/ = 0.2562 [ 1.2304]
d_dipole_z/ = 0.0557 [ 0.2674]
d_dipole_z/ = 0.2124 [ 1.0201]
d_dipole_z/ = -0.1259 [ -0.6046]
d_dipole_z/ = 0.3748 [ 1.8002]
d_dipole_z/ = -0.7391 [ -3.5499]
d_dipole_z/ = 0.7053 [ 3.3876]
d_dipole_z/ = -0.2695 [ -1.2945]
d_dipole_z/ = 0.9546 [ 4.5854]
d_dipole_z/ = -0.3647 [ -1.7516]
d_dipole_z/ = 0.1542 [ 0.7406]
d_dipole_z/ = -0.4025 [ -1.9333]
d_dipole_z/ = 0.2049 [ 0.9842]
d_dipole_z/ = -0.2082 [ -0.9999]
d_dipole_z/ = 0.2576 [ 1.2374]
d_dipole_z/ = 0.7358 [ 3.5341]
d_dipole_z/ = -0.5231 [ -2.5127]
d_dipole_z/ = 1.0128 [ 4.8648]
d_dipole_z/ = -0.5736 [ -2.7551]
d_dipole_z/ = 0.1531 [ 0.7351]
d_dipole_z/ = -0.8926 [ -4.2872]
d_dipole_z/ = 0.0834 [ 0.4005]
d_dipole_z/ = 0.0086 [ 0.0412]
d_dipole_z/ = 0.3841 [ 1.8451]
d_dipole_z/ = -0.0305 [ -0.1463]
d_dipole_z/ = 0.0498 [ 0.2391]
d_dipole_z/ = -0.2560 [ -1.2297]
d_dipole_z/ = -0.6492 [ -3.1180]
d_dipole_z/ = 0.0650 [ 0.3121]
d_dipole_z/ = -1.0923 [ -5.2463]
d_dipole_z/ = 0.0269 [ 0.1291]
d_dipole_z/ = -0.0460 [ -0.2208]
d_dipole_z/ = 0.1105 [ 0.5309]
d_dipole_z/ = 0.0010 [ 0.0050]
d_dipole_z/ = -0.0242 [ -0.1163]
d_dipole_z/ = 0.1668 [ 0.8011]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-118760.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-118760.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-118760.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
O 1 -4.0784486D+00 3.2108359D+00 -4.6464086D+00 1.5994910D+01
N 2 -3.3952459D+00 1.1823909D+00 -3.7250637D+00 1.4003070D+01
O 3 -4.2453759D+00 -8.7580644D-01 -4.4318385D+00 1.5994910D+01
C 4 -1.5049690D+00 1.2348093D+00 -1.7191204D+00 1.2000000D+01
C 5 -4.8281585D-01 3.5593911D+00 -8.5152788D-01 1.2000000D+01
C 6 1.3164135D+00 3.7389967D+00 1.0441685D+00 1.2000000D+01
C 7 2.0722494D+00 1.4017590D+00 2.0690168D+00 1.2000000D+01
C 8 1.0599774D+00 -9.6457525D-01 1.2216081D+00 1.2000000D+01
C 9 -7.5165730D-01 -1.0311002D+00 -6.9987863D-01 1.2000000D+01
N 10 1.8119603D+00 -3.3733328D+00 2.2517033D+00 1.4003070D+01
O 11 3.4339068D+00 -3.4206589D+00 3.9824909D+00 1.5994910D+01
H 12 4.1307444D+00 -3.1721525D-01 4.4183295D+00 1.0078250D+00
O 13 8.7188270D-01 -5.3380819D+00 1.4377101D+00 1.5994910D+01
O 14 3.8236310D+00 1.4379239D+00 3.9219165D+00 1.5994910D+01
H 15 -1.1942887D+00 5.2486895D+00 -1.7652953D+00 1.0078250D+00
H 16 -1.5158681D+00 -2.7995583D+00 -1.3433332D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 7.44727D+00
2 -7.27143D+00 3.11240D+01
3 6.52165D+00 -1.03353D+01 9.65002D+00
4 -9.48353D+00 6.00545D+00 -5.05142D+00 2.96970D+01
5 6.28763D+00 -2.46775D+01 8.54894D+00 1.62889D+00 6.02681D+01
6 -5.12541D+00 8.39537D+00 -1.15314D+01 1.36518D+01 -2.63135D+00 3.14871D+01
7 2.17791D+00 5.14176D-01 4.68244D-01 -1.03420D+01 -8.45376D+00 -4.73202D+00 8.47689D+00
8 -8.32244D-01 -7.50221D+00 -3.41955D-03 -7.44321D+00 -2.44970D+01 -6.05692D+00 9.34688D+00 3.08409D+01
9 5.02506D-01 1.72805D+00 2.06752D+00 -4.85967D+00 -7.66968D+00 -9.62384D+00 6.28846D+00 7.22243D+00 7.81995D+00
10 -4.24998D-01 1.95576D+00 -2.14550D+00 -6.93661D+00 -4.52340D-01 -6.65996D-01 -7.45835D-01 -2.06873D+00 -2.14625D+00 2.48766D+01
11 2.43126D+00 -9.30935D-01 2.81096D+00 -5.65055D-01 -8.89715D+00 -3.52051D-01 -2.34278D+00 -4.74547D-01 -2.30622D+00 -3.52684D-01
12 -2.19184D+00 2.31715D+00 -1.14108D+00 -6.58142D-01 -2.45705D-01 -6.94296D+00 -2.11792D+00 -2.01081D+00 -6.00652D-01 1.56907D+01
13 2.58543D-03 -4.85034D-01 -3.31403D-02 -1.69304D+00 -1.13999D+00 -1.37326D+00 1.13367D-01 1.16862D-01 -2.12829D-01 -7.68677D+00
14 5.38120D-02 -4.93365D-01 1.11254D-01 -1.16919D+00 1.82364D+00 -1.44208D+00 3.57604D-01 -1.97050D-01 4.25476D-01 -4.50124D+00
15 -9.26650D-02 -4.31718D-01 2.13308D-02 -1.37983D+00 -1.39764D+00 -1.63682D+00 -2.48880D-01 1.27723D-01 2.48917D-02 -2.09935D+00
16 -3.78868D-02 1.34639D-01 -5.17081D-02 4.53357D-01 -4.60506D-01 1.04587D-01 -1.89419D-01 -8.98707D-02 -9.92465D-02 -5.43441D-01
17 1.17615D-02 1.75643D-01 -3.70202D-03 -2.34238D-01 -6.27051D-01 -1.61129D-01 -8.34102D-02 8.75751D-02 -1.00202D-01 -1.46954D+00
18 -4.03637D-02 1.26512D-01 -5.70788D-02 8.26305D-02 -3.87234D-01 5.17042D-01 -1.03745D-01 -1.15325D-01 -1.84150D-01 -2.18598D+00
19 4.49827D-02 -1.51604D-01 9.32253D-02 -2.30190D-01 3.09312D-02 -5.22429D-01 6.93353D-02 2.07353D-01 1.78143D-01 1.11911D-01
20 1.94711D-01 -3.95264D-01 2.42811D-01 -4.46654D-01 1.03940D-01 -4.58876D-01 -1.32577D-01 -7.58274D-02 -1.46722D-01 8.10345D-01
21 6.16550D-02 -1.30296D-01 4.91139D-02 -4.76156D-01 5.56494D-02 -2.53588D-01 2.08096D-01 2.10686D-01 8.38866D-02 4.60811D-01
22 -2.51880D-01 2.12344D-01 -1.51236D-01 1.37568D+00 2.89809D-01 3.73003D-01 -2.92721D-01 -4.34571D-01 -4.43289D-02 -1.33741D+00
23 1.80233D-01 1.49666D-01 1.64445D-01 4.84435D-02 -6.46390D-01 2.12326D-01 -2.28429D-03 9.48556D-02 -3.27249D-02 1.36059D+00
24 -1.45401D-01 1.96495D-01 -3.02794D-01 3.86731D-01 4.68808D-01 1.36539D+00 -8.49566D-02 -4.93276D-01 -2.53812D-01 -2.14580D+00
25 -1.83249D-01 5.09439D-01 -5.83896D-01 -2.00334D+00 4.84739D-01 -1.60204D+00 1.65298D-01 8.63797D-01 -1.04815D-01 -7.81626D+00
26 -3.97803D-01 3.25426D-01 -4.23777D-01 1.48508D+00 6.62751D-01 1.46574D+00 -1.78723D-01 -3.97406D-01 -1.34400D-01 5.62721D+00
27 -3.35610D-01 1.57543D-01 -5.18276D-02 -1.81307D+00 8.63432D-01 -2.55486D+00 2.01213D-02 9.62500D-01 1.14954D-01 -3.62105D+00
28 3.23705D-03 -6.84333D-02 7.53953D-02 -2.21953D-02 2.19219D-01 -1.60927D-01 2.39565D-02 -8.00329D-02 -1.17048D-02 3.83605D-01
29 -2.57910D-01 1.34164D-01 -2.92570D-01 7.84594D-01 4.09018D-01 8.02979D-01 -2.72768D-01 -4.41695D-01 -2.42799D-01 -8.19266D-01
30 9.23517D-02 -8.74023D-02 4.48330D-02 -2.14486D-01 1.94088D-01 -1.35518D-01 8.84062D-03 -3.54186D-02 5.42276D-02 -7.38701D-01
31 -6.78583D-02 8.01188D-02 -1.03590D-01 1.28931D-01 -1.07217D-02 2.11529D-01 -3.17526D-02 -5.10806D-03 -3.07323D-02 -2.09023D-01
32 3.23979D-02 -1.30111D-02 3.78641D-02 -6.79674D-02 -3.09178D-02 -7.61199D-02 2.96182D-02 2.88438D-02 2.85520D-02 1.34220D-01
33 -9.78925D-02 8.76241D-02 -8.96993D-02 2.15187D-01 -1.80656D-02 1.57935D-01 -3.28202D-02 -5.36746D-03 -3.55225D-02 -7.68808D-02
34 1.26884D-01 -2.99488D-01 1.46400D-01 -1.83059D-01 8.80580D-02 -5.34601D-02 1.24725D-01 1.67697D-01 6.81163D-02 1.84695D-01
35 2.21447D-02 5.82541D-02 1.96840D-02 2.45791D-01 -1.55764D-01 2.66091D-01 -1.13826D-01 -1.36672D-01 -1.04586D-01 -1.57775D-01
36 1.54714D-01 -3.95991D-01 2.18694D-01 -1.11164D-01 4.97158D-02 -2.63641D-01 1.53971D-01 3.07151D-01 1.80314D-01 3.46084D-01
37 2.39979D-03 6.46078D-02 -2.02070D-03 -9.93527D-02 -2.42040D-01 -1.31113D-01 6.14120D-02 1.64148D-01 6.45901D-02 3.15835D-02
38 8.98741D-02 6.95484D-04 9.50479D-02 -3.27408D-01 -2.68310D-01 -3.16094D-01 1.63906D-01 2.66344D-01 1.46567D-01 2.33791D-01
39 -2.52797D-02 1.15142D-01 -3.83297D-02 -1.07255D-01 -3.27178D-01 -3.92682D-02 7.98032D-02 1.90093D-01 5.41642D-02 2.99166D-01
40 -1.29635D-01 2.30536D-01 -1.71169D-01 3.45828D-01 -1.00543D-01 5.88834D-01 -1.24295D-01 -1.79263D-01 -1.97748D-01 -4.73226D-01
41 -1.96348D-02 7.15357D-02 -2.67151D-02 -6.35162D-03 -1.11705D-01 -1.68801D-02 5.72314D-02 1.15587D-01 5.83226D-02 6.50469D-03
42 -1.78411D-01 2.79579D-01 -2.06550D-01 6.47503D-01 -4.70954D-02 4.97807D-01 -2.81663D-01 -2.96691D-01 -1.94926D-01 -2.07912D-01
43 -4.03384D-01 -3.49033D-01 -3.66213D-01 3.64126D-02 -3.63471D-01 1.37820D-01 9.31602D-02 6.00872D-01 3.87670D-01 2.86897D+00
44 -4.62784D-01 2.61068D+00 -7.42797D-01 8.61516D-01 -3.32356D+00 1.22856D+00 -4.78032D-02 6.01662D-01 -1.38290D-01 2.19044D+00
45 -3.51859D-01 -6.32514D-01 -3.43963D-01 1.51707D-02 -7.06371D-02 -3.91729D-02 4.48308D-01 5.53177D-01 1.00898D-01 9.60378D-02
46 1.96596D-01 -5.11303D-01 1.10590D-01 -4.38549D-01 9.25423D-01 1.02863D+00 -6.49871D-01 -3.30006D-01 -7.04016D-01 2.61754D+00
47 -4.39387D-01 1.28367D+00 -5.76767D-01 -4.61741D-02 -3.24118D+00 1.19215D-01 1.53476D-01 1.85763D+00 -1.13279D-02 -3.16812D+00
48 9.98924D-02 -6.11299D-01 3.02614D-01 1.08993D+00 9.96559D-01 -4.24203D-01 -7.12517D-01 -4.46770D-01 -6.73679D-01 1.16187D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 6.03869D+01
12 -5.17013D+00 2.73531D+01
13 -1.73789D+00 -2.37381D+00 3.10449D+01
14 -1.95712D+01 -3.42749D+00 -2.44840D+00 5.17078D+01
15 -5.03742D-01 -7.48136D+00 2.11250D+01 -6.37194D+00 3.44557D+01
16 -3.04402D+00 -2.04182D+00 -1.54479D+01 -4.64753D-01 -1.23483D+01 2.41560D+01
17 1.80266D+00 -1.60264D+00 -3.00555D-02 -7.48134D+00 3.04108D-01 -3.88127D+00 2.81769D+01
18 -3.24952D+00 -3.81554D-01 -1.23766D+01 -1.55962D-01 -1.69574D+01 2.03793D+01 -6.30841D+00 2.75921D+01
19 3.94644D-01 5.07440D-01 -2.14058D+00 1.74556D+00 -1.61175D+00 -6.77818D+00 2.15288D+00 -2.02296D+00 3.15806D+01
20 -2.79156D+00 1.10821D+00 1.09797D+00 8.91433D-01 1.00924D+00 3.49695D+00 -1.86166D+01 5.01458D+00 5.66111D-01 4.56752D+01
21 6.47959D-01 3.68081D-02 -1.55722D+00 1.69253D+00 -2.58666D+00 -2.14582D+00 3.60669D+00 -7.69870D+00 1.87054D+01 -2.46690D+00
22 3.47261D+00 -2.35166D+00 -1.19841D+00 -1.40334D+00 -9.04471D-01 2.16260D+00 -5.35145D-01 9.88344D-01 -9.20039D+00 -2.18689D+00
23 -4.57075D-01 1.53245D+00 3.56061D-01 -2.34215D-01 3.75680D-01 3.53717D-01 -2.19057D+00 7.09752D-01 -3.75282D+00 -1.54166D+01
24 3.80299D+00 -2.08993D+00 -1.07234D+00 -1.49642D+00 -1.21811D+00 9.20349D-01 -2.10798D-01 2.27245D+00 -3.61004D+00 -1.35697D+00
25 3.12986D+00 -3.38283D+00 2.10670D+00 3.14793D-01 1.36964D+00 -1.01849D+00 1.04458D+00 -8.68166D-01 -4.62863D-01 -3.73133D+00
26 -2.61317D+01 8.02843D+00 -1.47237D+00 -4.89116D+00 -1.01854D+00 1.17534D+00 -7.15144D-01 1.28682D+00 -1.90936D+00 1.64978D+00
27 5.41399D+00 -9.26715D+00 1.43976D+00 9.41392D-01 2.23020D+00 -9.84985D-01 1.28669D+00 -1.46227D+00 -7.97532D-01 -4.00166D+00
28 -8.38738D-01 -7.40958D-01 3.78287D-01 9.11873D-02 5.43265D-03 -4.96962D-02 -6.33421D-02 -3.99197D-01 1.77700D+00 1.10154D-01
29 2.02223D+00 -9.41447D-01 -6.74874D-01 -5.17748D-01 -6.25621D-01 -1.57572D-01 -7.67077D-01 -6.37734D-02 -3.84724D-01 -3.29953D+00
30 -9.79821D-01 4.53453D-01 8.26714D-02 1.72269D-01 4.31242D-01 -3.80863D-01 5.86662D-02 -7.68681D-02 2.42711D+00 3.85417D-01
31 5.28649D-01 -1.10049D-01 -2.77083D-01 -2.24925D-01 -2.22873D-01 2.48122D-01 -2.63307D-01 2.81984D-01 -1.14825D+00 -4.17455D-01
32 6.08943D-02 1.23190D-01 -6.66315D-03 -3.63580D-02 -7.35222D-03 2.02664D-01 -2.67561D-01 2.40970D-01 -7.37014D-01 2.58412D-02
33 5.45762D-01 -2.75162D-01 -2.52605D-01 -2.38030D-01 -2.84428D-01 2.37260D-01 -2.48623D-01 2.78638D-01 -1.13074D+00 -4.47441D-01
34 -7.57489D-02 2.59939D-01 -3.30400D-02 1.58095D-01 -4.69176D-01 -5.79747D-01 1.51791D-01 -1.91873D+00 -2.56912D+00 9.30032D+00
35 -1.78013D+00 -9.17596D-03 1.14803D+00 1.47122D+00 1.11163D+00 -1.82605D+00 1.38639D+00 -1.94491D+00 5.79032D+00 8.40476D-01
36 1.11629D-01 2.99587D-01 -6.50815D-01 3.73791D-02 -2.98099D-01 -1.82456D+00 2.52939D-01 -7.43050D-01 -3.33152D+00 9.80633D+00
37 -2.14978D-01 3.44553D-01 -4.74977D-02 1.42350D-01 1.04337D-01 -5.00107D-05 4.86163D-02 1.18386D-01 -2.83931D-02 1.33045D-01
38 -6.11700D-01 2.73603D-01 1.00171D-01 1.05462D-01 7.71961D-02 -4.19051D-02 -3.54651D-01 -2.17114D-02 5.98487D-01 6.23164D-01
39 -2.20958D-01 7.90009D-02 7.81741D-02 1.11407D-01 -7.68305D-02 1.41384D-01 8.35897D-02 2.21769D-02 -5.57296D-01 4.22988D-02
40 -7.50589D-01 -1.02982D-01 9.36108D-01 4.88442D-01 5.51024D-01 -1.50056D+00 1.69270D+00 -2.03002D+00 -1.16570D+01 -2.51614D+00
41 4.20749D-01 -6.64001D-02 -3.49802D-02 -6.63001D-01 5.99986D-02 2.61853D+00 -1.56334D-01 2.81544D+00 -4.11739D-01 -7.43473D+00
42 -8.72894D-01 -4.44878D-01 6.90632D-01 6.39562D-01 1.04365D+00 -2.10525D+00 1.74864D+00 -2.13255D+00 -8.69985D+00 -2.26195D+00
43 -2.72008D+00 5.40962D-01 -2.14334D+01 2.13866D+01 -1.26564D+01 -3.00027D+00 4.06413D+00 -2.94005D+00 4.86384D-01 8.47362D-01
44 -6.92620D+00 3.21797D+00 2.05193D+01 -7.01785D+01 2.72858D+01 8.10177D-01 2.36343D+00 5.90257D-01 3.81732D-01 -2.59360D-01
45 -1.98109D+00 2.87310D+00 -1.26072D+01 2.81911D+01 -2.74241D+01 -2.59853D+00 4.11078D+00 -3.73627D+00 -2.78247D+00 1.18020D+00
46 2.03011D+00 6.76606D-01 3.31685D-01 3.99448D-01 -1.08149D+00 -2.04564D-01 6.98926D-02 1.84563D-01 -8.27414D-02 -2.98092D-02
47 -4.97863D+00 -2.72102D+00 2.91407D-01 -1.23572D+00 5.52004D-01 2.86872D-01 3.51918D-01 2.34953D-01 -2.26062D-01 -8.04176D-01
48 2.88586D+00 2.76075D+00 -1.07221D+00 6.66510D-01 1.09468D-01 1.56607D-01 -5.07782D-03 -2.17825D-01 -1.19266D+00 2.03395D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 3.39973D+01
22 -3.74681D+00 3.20401D+01
23 -3.02501D+00 5.37003D+00 4.12805D+01
24 -9.16364D+00 2.29843D+01 2.70198D+00 3.41160D+01
25 -5.41739D-01 -1.43267D+01 -8.30809D-01 -1.03516D+01 3.25876D+01
26 -2.14919D+00 -2.92458D+00 -8.57210D+00 -2.72778D+00 3.49566D+00 6.40257D+01
27 -8.64602D-02 -1.02189D+01 -5.36931D-01 -1.53245D+01 2.27630D+01 -1.33176D+00 3.51122D+01
28 2.38157D+00 -7.53006D+00 -6.77954D-01 -1.19061D+00 -1.35561D+00 2.38632D+00 -1.02434D+00 3.43220D+01
29 -1.37797D-01 -5.23519D-01 -7.90396D+00 -4.19100D-01 2.71452D+00 -1.36488D+00 2.95950D+00 6.47371D+00 4.83039D+01
30 2.06271D+00 -1.20562D+00 -5.73793D-01 -7.56410D+00 -1.06178D+00 2.61083D+00 -1.98615D+00 1.84109D+01 3.86169D+00 3.56904D+01
31 -1.15415D+00 -9.58310D-01 1.82627D+00 -2.63499D+00 6.65504D-01 -2.71874D-03 2.65507D-01 -1.49176D+01 4.70506D-01 -1.06030D+01
32 -7.85388D-01 1.80550D+00 9.35269D-01 1.95938D+00 -2.97047D-02 -3.85037D-01 4.48886D-02 1.71929D+00 -9.34978D+00 2.24506D+00
33 -1.17907D+00 -2.63291D+00 1.98687D+00 -1.64746D+00 2.65794D-01 7.27441D-02 6.89881D-01 -1.07071D+01 8.95480D-01 -1.64890D+01
34 -3.46313D+00 -8.37114D-02 -3.56527D-01 1.29403D-01 -4.52483D-01 4.81733D-01 -2.49438D-01 -2.18929D+00 -2.43010D+00 -1.89504D+00
35 6.04277D+00 8.34384D-02 -3.30802D+00 3.94888D-01 -1.12110D+00 2.55824D-02 -1.21982D+00 -7.22566D+00 3.82586D+00 -8.07002D+00
36 -4.63544D+00 3.64707D-02 -1.94278D-01 -1.18994D-01 -1.77622D-01 5.95255D-01 -5.06334D-01 -1.32145D+00 -3.02397D+00 -1.29692D+00
37 -4.87002D-01 1.48748D+00 -8.96594D-01 1.45868D-02 -3.14097D-01 3.73423D-01 -5.44819D-01 -1.04115D+01 -7.55389D+00 -4.84464D+00
38 6.17605D-01 -9.56358D-01 -5.55280D+00 -3.35640D-01 -6.23415D-01 2.64076D-01 -6.71542D-01 -7.94270D+00 -2.60652D+01 -6.45809D+00
39 -1.77385D-01 1.21191D-02 -3.22141D-01 1.57395D+00 -4.23758D-01 3.60498D-01 -3.20490D-01 -5.10120D+00 -6.07550D+00 -1.00931D+01
40 -8.59081D+00 -8.90030D-01 -1.76011D+00 -1.79605D+00 1.06696D-01 -2.85041D-02 -2.49968D-01 -9.10066D-01 1.31970D+00 -1.28949D+00
41 -3.91547D-02 -2.05334D+00 3.31414D-01 -2.11327D+00 3.31344D-01 -5.34696D-01 4.37717D-01 1.01673D+00 -2.47657D-01 1.12650D+00
42 -1.23344D+01 -1.74133D+00 -1.73988D+00 -7.08090D-01 -2.33618D-01 1.16139D-02 9.49760D-02 -1.37314D+00 1.56625D+00 -1.43102D+00
43 -2.81210D+00 -7.65432D-01 -2.49490D-01 2.13430D-01 -8.98409D-03 -2.22749D-01 -1.21960D+00 -8.77534D-01 -2.48089D-02 5.62722D-01
44 7.15311D-01 1.61656D-02 6.45436D-01 -1.30669D-01 -1.63095D-01 -2.03714D+00 1.26114D-01 1.45706D-01 -2.07913D-01 4.37663D-02
45 -9.65603D-03 1.90709D-01 -4.04088D-01 -7.05149D-01 -1.23162D+00 5.42160D-02 -1.55463D-01 5.45497D-01 -1.74848D-01 -8.05634D-01
46 -1.22824D+00 -7.37871D-01 -4.98171D+00 -1.78422D+00 -2.47353D+01 -2.81434D+01 -1.27008D+01 -1.63827D+00 -1.33320D+00 -4.31999D-01
47 -5.91890D-02 -2.77952D-01 7.90200D-01 -2.41171D-01 -2.79735D+01 -8.03480D+01 -2.30350D+01 -1.51688D-01 2.74720D-01 -2.96081D-01
48 -2.13818D-01 -2.18380D+00 -5.23135D+00 -4.32049D-01 -1.27555D+01 -2.32022D+01 -2.16184D+01 -4.35669D-01 -1.47604D+00 -1.43667D+00
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.64161D+01
32 2.71304D-01 9.93327D+00
33 1.53679D+01 -4.72026D-01 1.83590D+01
34 -7.58647D-01 1.86910D+00 9.44986D-01 6.35752D+01
35 4.98973D+00 -7.67482D-01 5.19332D+00 -7.12840D+01 3.76649D+02
36 6.16989D-01 1.90809D+00 -1.34952D+00 5.00456D+01 -1.10012D+02 8.67806D+01
37 -1.72633D+00 -3.68264D+00 -3.11028D+00 4.48462D-01 1.55006D+00 -2.22512D-01 1.01706D+01
38 -2.35944D+00 6.16599D-01 -2.42768D+00 1.44675D-01 8.97180D-02 1.93244D-01 1.05959D+01 2.88643D+01
39 -3.08824D+00 -3.88426D+00 -1.38445D+00 -7.13283D-03 1.59568D+00 3.44967D-01 7.91515D+00 8.76892D+00 9.50260D+00
40 9.54806D-01 1.40699D-01 6.70912D-01 -1.09283D+01 1.37876D+01 -7.65931D+00 9.90204D-02 -1.18138D-01 3.07673D-01 1.40242D+01
41 -9.26305D-01 -1.92991D+00 -7.65206D-01 9.29610D+00 -9.63342D+01 1.87591D+01 -3.27730D-01 -1.70639D-01 -3.52396D-01 -2.37171D+00
42 8.42957D-01 3.25087D-01 1.17506D+00 -7.31763D+00 2.37965D+01 -1.50452D+01 3.32518D-01 -1.75103D-01 1.90415D-01 1.26293D+01
43 3.43649D-01 -7.94326D-02 2.37007D-01 6.06119D-02 -1.09537D+00 4.97644D-01 2.77916D-01 -5.78804D-02 -2.62443D-01 8.02638D-01
44 -4.91181D-01 2.05358D-01 -5.29712D-01 -6.95814D-01 1.79403D+00 -9.42470D-01 1.79006D-01 4.20842D-01 1.99436D-01 -8.19783D-01
45 2.67810D-01 -9.28228D-02 4.21106D-01 4.58000D-01 -1.36454D+00 3.12302D-01 -2.75237D-01 -3.59591D-02 2.39881D-01 2.32029D-01
46 4.84184D-01 8.54483D-02 4.42658D-01 2.84852D-01 -7.07086D-01 3.99403D-01 6.47206D-01 1.10349D+00 5.53874D-01 2.94668D-03
47 -4.10154D-01 4.16298D-02 -4.33935D-01 5.10192D-02 3.85109D-01 1.42516D-02 8.78583D-01 -5.51305D-01 9.90397D-01 3.40238D-01
48 4.51145D-01 9.15385D-02 5.30838D-01 3.07992D-01 -7.67729D-01 3.74736D-01 5.24209D-01 1.12592D+00 4.79028D-01 -2.20943D-01
41 42 43 44 45 46 47 48
----- ----- ----- ----- -----
41 3.33742D+01
42 -5.56777D+00 1.61812D+01
43 3.11727D-01 1.23117D-01 7.31929D+01
44 -2.47048D-01 -7.86049D-01 -7.87948D+01 2.60721D+02
45 4.23276D-01 8.59926D-01 6.14111D+01 -1.06020D+02 9.75180D+01
46 -6.85871D-02 -1.74940D-01 6.83761D-01 7.95496D-01 -1.33082D-01 8.27728D+01
47 1.54225D-01 3.63720D-01 -8.52077D-01 4.78229D-01 -8.83406D-01 1.06379D+02 2.96624D+02
48 -8.48215D-02 -5.15455D-02 3.93198D-02 8.15224D-01 7.03935D-01 5.15232D+01 8.70075D+01 7.11915D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -92.94 -63.00 -27.14 -22.33 24.41 47.86
1 0.02565 -0.04886 0.00994 0.08994 0.04154 0.09634
2 0.02507 -0.08915 -0.00563 0.01885 0.01281 -0.00935
3 0.03294 -0.02394 -0.00943 -0.08752 -0.03484 -0.12210
4 0.02646 -0.01079 -0.00327 0.07315 0.03703 -0.00347
5 0.03420 -0.08186 -0.00553 0.01762 0.01246 0.00050
6 0.04193 -0.03148 0.00184 -0.07543 -0.03173 -0.02430
7 0.02495 0.02835 -0.00446 0.06450 0.05753 -0.08794
8 0.02772 -0.09273 -0.00469 0.01980 0.01120 0.00757
9 0.05605 -0.04198 0.00132 -0.07058 -0.05079 0.05671
10 0.03077 -0.01267 -0.01867 0.06093 0.00399 -0.02761
11 0.04144 -0.04904 -0.00539 0.01408 0.01412 0.00462
12 0.03809 -0.02837 0.01697 -0.06279 -0.00065 -0.00131
13 0.03066 -0.03908 -0.01057 0.07313 -0.05409 -0.07552
14 0.04449 -0.02982 -0.00668 0.01076 0.01865 0.01088
15 0.03000 -0.04956 0.01118 -0.06838 0.05484 0.03749
16 0.03374 -0.04335 -0.02564 0.05600 -0.08834 -0.07138
17 0.04954 0.00998 -0.00639 0.00788 0.02050 0.01678
18 0.02628 -0.04952 0.02559 -0.05181 0.08746 0.03254
19 0.03949 -0.01969 -0.04973 0.02544 -0.05879 -0.01778
20 0.05451 0.02932 -0.00442 0.00857 0.01692 0.01564
21 0.03297 -0.02463 0.04741 -0.02784 0.05835 -0.01104
22 0.03784 0.00726 -0.06039 0.01120 -0.00046 -0.02453
23 0.05032 0.00976 -0.00269 0.01158 0.01177 0.01358
24 0.04315 -0.00101 0.05592 -0.01993 0.00199 0.00319
25 0.03371 0.01161 -0.04387 0.03058 0.02948 -0.01950
26 0.04449 -0.03094 -0.00350 0.01459 0.01093 0.00681
27 0.04511 -0.00436 0.03998 -0.03856 -0.02635 -0.00136
28 0.04099 0.03007 -0.08188 -0.02217 0.02913 -0.01146
29 0.05169 0.03053 -0.00111 0.01179 0.00813 0.01645
30 0.05593 0.03259 0.07591 0.00605 -0.02700 -0.00020
31 0.04635 0.03358 -0.09439 -0.03854 0.01116 0.02126
32 0.05903 0.06722 -0.00040 0.00970 0.00903 0.02036
33 0.04709 0.02754 0.08650 0.02181 -0.00971 -0.03036
34 0.05132 -0.00078 -0.07756 -0.01187 -0.05745 0.06665
35 0.06894 0.07669 -0.00299 0.00628 0.01500 0.01567
36 0.03824 -0.00514 0.07239 0.00352 0.05751 -0.08545
37 0.03385 0.04293 -0.08608 -0.03205 0.06960 -0.02949
38 0.04703 0.01071 -0.00030 0.01438 0.00506 0.01464
39 0.07123 0.06337 0.07826 0.01167 -0.06550 0.02528
40 0.04493 -0.02320 -0.06203 0.00923 -0.08641 0.04966
41 0.06367 0.06823 -0.00406 0.00564 0.01808 0.01589
42 0.02829 -0.02072 0.05902 -0.01214 0.08521 -0.07459
43 0.02802 -0.05520 0.00779 0.09573 -0.07137 -0.13052
44 0.04218 -0.04716 -0.00771 0.01108 0.02075 0.01294
45 0.02793 -0.06885 -0.00507 -0.08529 0.07226 0.08408
46 0.03269 0.03325 -0.04996 0.01979 0.07101 -0.00509
47 0.04243 -0.04752 -0.00285 0.01698 0.00778 0.00317
48 0.05201 0.01469 0.04546 -0.03252 -0.06715 -0.00882
7 8 9 10 11 12
Frequency 62.17 78.55 86.97 153.97 175.08 276.92
1 0.03335 0.07865 0.03811 0.02909 0.03839 0.03976
2 -0.01499 -0.05458 -0.01593 0.00769 0.09125 -0.00338
3 -0.04557 -0.01849 -0.01916 -0.03261 0.04464 -0.03927
4 -0.02510 0.04951 0.01257 -0.00504 -0.01385 -0.03163
5 -0.00688 -0.04977 -0.01354 0.00588 0.03941 0.00275
6 0.01428 0.01130 0.00379 -0.00490 -0.01668 0.02796
7 -0.11195 0.03396 -0.01060 0.04066 -0.07024 0.02770
8 -0.00074 -0.05044 -0.01158 0.00502 0.08783 -0.00229
9 0.10018 0.02938 0.02542 -0.05504 -0.07865 -0.02785
10 0.00760 0.03379 0.01166 -0.07219 -0.00904 -0.11415
11 -0.00604 -0.04705 -0.01473 0.00745 -0.04655 0.00961
12 -0.01664 0.02772 0.00537 0.06045 -0.01435 0.10664
13 0.05256 0.01778 0.04309 0.01973 -0.01502 -0.06640
14 -0.00748 -0.04571 -0.01808 -0.00110 -0.04782 0.00499
15 -0.06703 0.04497 -0.02300 -0.02365 -0.00883 0.06261
16 0.04081 0.01848 0.02273 0.04244 -0.02015 0.06637
17 0.00024 -0.04863 -0.01800 -0.00162 -0.03487 -0.00647
18 -0.05651 0.04483 -0.00347 -0.04526 -0.01281 -0.06190
19 -0.00869 0.03200 -0.00596 -0.01565 -0.01444 0.06424
20 0.00782 -0.05064 -0.01647 0.00497 -0.03117 -0.00606
21 -0.00252 0.03159 0.02194 0.01102 -0.01487 -0.05919
22 0.00640 0.02144 0.01448 -0.08309 -0.00256 0.09214
23 0.00356 -0.04871 -0.01794 0.01154 -0.04050 -0.00851
24 -0.00866 0.03907 0.00139 0.07446 -0.00916 -0.08566
25 0.00071 0.02647 0.00360 -0.12986 -0.00708 -0.00088
26 -0.00246 -0.04757 -0.01517 0.01330 -0.05453 -0.00044
27 -0.00304 0.03270 0.01084 0.11722 -0.01837 0.00118
28 0.01854 0.02880 0.02365 -0.00073 0.03263 0.02900
29 0.00677 -0.04972 -0.01979 0.00700 -0.01221 -0.00319
30 -0.01063 0.03407 -0.00615 0.00159 0.03506 -0.02552
31 -0.03749 0.00055 0.12781 0.03899 0.03372 -0.03096
32 0.01886 -0.04902 -0.03006 0.00772 0.04223 0.00213
33 0.04260 0.05874 -0.10603 -0.03464 0.03652 0.03022
34 -0.09026 0.04739 -0.01864 0.00043 -0.00366 -0.05118
35 0.02312 -0.05120 -0.01669 0.00753 -0.00156 0.00510
36 0.08102 0.01692 0.03306 -0.00147 -0.00663 0.05061
37 0.08257 0.06329 -0.07462 0.05701 0.06574 -0.02189
38 -0.00227 -0.05312 -0.01044 -0.00027 -0.04654 0.00157
39 -0.06185 -0.00047 0.08341 -0.04640 0.07824 0.02153
40 -0.07261 0.06224 -0.07044 0.01028 -0.01733 -0.03534
41 0.02008 -0.05395 -0.01189 0.00588 -0.00622 0.00346
42 0.05813 0.00156 0.08286 -0.01402 -0.01796 0.03521
43 0.09727 -0.00183 0.09595 0.09002 -0.02395 -0.07783
44 -0.01450 -0.04319 -0.02205 -0.00736 -0.05263 0.00628
45 -0.11484 0.06479 -0.07152 -0.08982 -0.00814 0.07385
46 -0.01191 0.03068 -0.00247 -0.16103 -0.00186 0.01863
47 -0.00352 -0.04754 -0.01402 0.01487 -0.05972 -0.00254
48 0.01470 0.02812 0.01505 0.14948 -0.01597 -0.01630
13 14 15 16 17 18
Frequency 317.47 339.01 375.11 413.77 445.94 515.80
1 -0.07265 -0.08727 -0.03279 -0.00605 0.00461 0.06200
2 -0.01467 -0.00605 0.01371 -0.00024 0.00170 -0.03920
3 -0.07231 -0.08597 -0.03463 0.00586 0.00386 0.06615
4 -0.01217 -0.06699 0.00414 0.01273 -0.00055 -0.00743
5 0.03476 0.00449 0.04197 -0.00195 -0.00159 -0.07898
6 -0.01476 -0.07080 0.00166 -0.01363 0.00142 0.00252
7 0.03936 -0.07570 0.03926 -0.00983 -0.00603 -0.07994
8 -0.00827 0.01159 0.01621 0.00076 0.00490 -0.03599
9 0.04161 -0.07755 0.03870 0.00585 -0.00767 -0.08207
10 -0.00355 -0.01909 0.00064 0.01454 -0.00048 0.00176
11 0.06756 0.01468 0.04911 -0.00151 0.00866 0.04713
12 -0.00983 -0.02768 -0.00123 -0.01433 0.00309 0.00889
13 0.02443 0.01531 -0.02436 -0.07172 -0.02601 0.00826
14 0.04939 -0.00567 0.05363 0.00637 0.03807 0.09343
15 0.02187 0.01524 -0.03012 0.06693 -0.03518 -0.00489
16 0.02591 0.02166 -0.02669 0.11493 -0.02819 0.01417
17 -0.00710 -0.02562 0.01289 -0.01003 0.05876 0.07824
18 0.02817 0.03252 -0.03418 -0.10811 -0.03194 0.00791
19 -0.00931 0.05427 -0.02705 0.00252 -0.03736 0.00430
20 -0.03954 -0.00244 0.01279 0.00041 0.03175 0.04710
21 -0.00654 0.05804 -0.02857 -0.00061 -0.04092 0.00886
22 -0.03205 0.03506 0.00201 -0.10115 0.01411 0.00327
23 -0.01905 0.02249 -0.03115 0.01051 0.02105 0.02224
24 -0.03284 0.02952 0.01114 0.09664 0.01124 0.00389
25 -0.03028 0.01700 0.00678 0.06435 0.01025 0.02098
26 0.03737 0.03424 0.03070 -0.00514 0.00925 0.07133
27 -0.03693 0.01278 0.00380 -0.05956 0.01219 0.00853
28 0.00222 0.02498 0.01101 -0.03856 0.05507 -0.02161
29 0.00661 -0.00909 -0.09757 0.00504 0.01960 -0.03263
30 0.00195 0.02500 0.02301 0.03845 0.05551 -0.02090
31 0.01270 0.01953 0.00659 0.02796 0.05720 -0.02177
32 0.08025 -0.05666 -0.09791 -0.00421 -0.11420 0.00903
33 0.00567 0.02640 0.01628 -0.02357 0.07335 -0.02339
34 -0.06189 0.06821 0.03354 -0.03734 -0.08706 -0.04490
35 -0.14117 0.01254 0.13163 -0.00187 -0.13086 -0.06113
36 -0.05294 0.07842 0.01623 0.03363 -0.08902 -0.04793
37 0.05983 0.00029 0.02091 0.01527 0.00372 0.01962
38 -0.04553 0.01510 -0.11081 0.00160 0.08200 -0.08151
39 0.06852 -0.00152 0.03037 -0.01492 -0.00395 0.02878
40 -0.02148 0.06716 -0.01653 -0.01366 -0.04959 0.00564
41 -0.11503 0.00631 0.10266 -0.00269 -0.10460 -0.03186
42 -0.01198 0.07068 -0.02809 0.01520 -0.04427 0.00540
43 0.04806 0.04093 -0.02302 -0.23199 -0.04031 0.02523
44 0.07431 0.02074 0.05658 0.02065 0.01838 0.09574
45 0.04535 0.04129 -0.02883 0.21812 -0.06055 -0.01004
46 -0.05841 0.03417 -0.01437 0.17716 0.00165 0.00923
47 0.06034 0.01724 0.04867 -0.01568 0.01706 0.08340
48 -0.06943 0.03404 -0.02421 -0.16464 0.00512 -0.02010
19 20 21 22 23 24
Frequency 526.94 597.58 621.60 712.02 721.56 765.55
1 -0.01047 -0.02093 -0.04193 0.02157 0.03714 0.03544
2 -0.00014 0.02794 -0.02573 -0.00193 0.03519 -0.00346
3 0.01579 -0.02429 -0.04148 -0.01897 0.03700 -0.03296
4 0.03662 0.00083 0.00041 -0.06842 -0.01552 -0.11815
5 -0.00719 0.03303 0.00438 0.00592 -0.01135 0.01054
6 -0.03366 -0.00152 -0.00081 0.06359 -0.01852 0.11097
7 -0.01465 0.03469 -0.02344 0.01989 0.01709 0.03455
8 -0.00077 0.02198 0.02629 -0.00256 -0.05997 -0.00322
9 0.00713 0.03469 -0.02721 -0.01869 0.02524 -0.03320
10 0.10035 -0.01536 0.04543 -0.02533 -0.05773 0.06494
11 -0.00584 -0.05943 -0.04405 0.00212 0.00612 -0.00587
12 -0.09358 -0.01136 0.05159 0.02251 -0.06300 -0.06089
13 -0.04592 -0.04951 0.07950 0.04970 0.01759 -0.01142
14 0.01025 -0.06605 -0.02755 -0.00481 -0.02958 0.00101
15 0.04219 -0.04654 0.08835 -0.04527 0.02362 0.01103
16 -0.00256 -0.03001 0.08524 -0.06792 0.03341 0.03823
17 0.00487 0.09040 0.13691 0.00740 0.03278 -0.00347
18 0.00194 -0.03964 0.07628 0.06596 0.03002 -0.03574
19 0.09050 0.03388 -0.02192 0.11768 0.00685 -0.08641
20 -0.00563 0.10954 0.04465 -0.01054 0.02028 0.00783
21 -0.08731 0.02434 -0.02635 -0.11039 0.00960 0.08150
22 0.02643 0.01642 -0.00987 -0.03195 -0.06985 0.05347
23 -0.00132 0.06602 -0.01469 0.00321 0.05775 -0.00479
24 -0.02478 0.01122 -0.00870 0.02698 -0.08099 -0.05053
25 -0.08665 0.02505 -0.00892 0.03937 -0.09906 0.01313
26 0.01214 -0.03615 -0.08710 -0.00484 -0.01739 -0.00106
27 0.08315 0.03154 -0.00205 -0.04140 -0.10162 -0.01223
28 -0.01002 -0.02439 -0.00347 -0.09437 0.00673 -0.04463
29 -0.00091 -0.01395 -0.00417 0.00913 0.03117 0.00416
30 0.00818 -0.02406 -0.00370 0.08867 0.00076 0.04144
31 0.00412 -0.03153 -0.00415 0.02742 -0.00590 0.01356
32 -0.00124 0.00173 -0.01424 -0.00404 -0.08404 -0.00154
33 -0.00479 -0.03395 -0.00299 -0.02544 0.00267 -0.01280
34 -0.05983 -0.07278 -0.03158 -0.01265 0.04880 0.03898
35 0.00217 -0.12762 0.03900 0.00237 0.03414 -0.00346
36 0.04902 -0.06378 -0.03345 0.01513 0.05141 -0.03644
37 0.00766 0.01603 -0.00347 0.03028 0.04587 0.01224
38 -0.00401 -0.06185 -0.01249 -0.00202 0.01198 -0.00091
39 -0.00470 0.02271 -0.00220 -0.02713 0.04881 -0.01104
40 -0.03828 0.04401 -0.04873 -0.01823 0.03466 0.01161
41 0.00189 -0.06718 0.03041 0.00261 0.02438 -0.00097
42 0.03308 0.05262 -0.05423 0.01920 0.03342 -0.01082
43 -0.25647 -0.11073 0.03007 -0.01293 0.03483 -0.10293
44 0.02862 -0.12149 -0.07432 0.00080 -0.01245 0.00916
45 0.24014 -0.10580 0.03967 0.01376 0.03719 0.09723
46 -0.25384 0.09478 -0.00445 0.04278 -0.10070 -0.22446
47 0.02830 -0.09538 -0.08870 -0.00475 -0.01663 0.02056
48 0.23704 0.11390 0.00013 -0.04575 -0.10236 0.21066
25 26 27 28 29 30
Frequency 791.54 805.82 816.83 833.38 904.98 927.25
1 -0.02106 0.01074 -0.00599 0.02138 -0.00031 -0.00817
2 -0.00110 -0.00853 -0.04136 0.10677 -0.00031 0.00155
3 0.01885 -0.01130 -0.00079 0.01312 -0.00018 0.00783
4 0.07473 -0.03893 0.02795 -0.06368 -0.00153 0.03478
5 -0.00671 0.00325 -0.00206 0.00146 -0.00053 -0.00226
6 -0.06754 0.04392 0.02258 -0.06710 0.00301 -0.03486
7 -0.02125 0.01112 -0.00463 0.01679 0.00152 -0.00686
8 0.00477 0.00577 0.03795 -0.10490 0.00072 -0.00078
9 0.01913 -0.01294 -0.00703 0.02890 -0.00160 0.00657
10 -0.03626 0.02932 0.01819 -0.03821 -0.01403 -0.06449
11 0.00357 -0.00168 0.00407 -0.00667 0.00145 0.00539
12 0.03712 -0.02039 0.02324 -0.04038 0.01404 0.06177
13 -0.01549 -0.00216 -0.03620 0.01282 0.08951 0.06325
14 0.00365 0.00908 0.07160 -0.01552 -0.00686 -0.00548
15 0.01150 -0.00858 -0.04473 0.01485 -0.08459 -0.05897
16 0.01783 -0.00114 -0.01500 0.02369 -0.00361 -0.00709
17 0.00119 0.01026 0.06935 0.05634 0.00015 0.00092
18 -0.01784 -0.00309 -0.02135 0.01949 0.00251 0.00708
19 -0.02645 0.03185 0.00610 0.00344 -0.03349 -0.01329
20 0.00212 -0.00302 0.00078 0.01372 0.00363 0.00078
21 0.02585 -0.02716 0.01369 0.00266 0.03161 0.01240
22 0.06998 -0.05837 -0.02685 0.02204 0.03455 -0.02522
23 -0.00952 -0.00593 -0.07377 -0.04216 -0.00301 0.00147
24 -0.06867 0.04597 -0.03044 0.02666 -0.03324 0.02452
25 -0.00479 -0.01235 -0.06771 0.01098 -0.06270 0.07892
26 -0.00320 -0.01132 -0.08080 0.01678 0.00454 -0.00740
27 -0.00120 -0.00815 -0.06467 0.01073 0.05737 -0.07270
28 -0.10509 0.06922 0.01121 0.01325 -0.00485 0.02342
29 0.00824 -0.01160 -0.04066 -0.06173 0.00079 -0.00178
30 0.10001 -0.05912 0.02548 0.02151 0.00485 -0.02272
31 0.02196 -0.02368 0.05099 0.05248 0.00051 -0.00515
32 -0.00029 0.00898 0.04453 0.06453 -0.00021 0.00011
33 -0.01787 0.03387 0.04337 0.04973 -0.00052 0.00386
34 0.39200 0.57830 -0.06784 -0.02068 0.03400 0.01370
35 -0.03636 -0.05517 -0.01155 -0.01455 -0.00344 -0.00104
36 -0.36365 -0.53072 0.13575 -0.03861 -0.03248 -0.01197
37 0.03090 -0.02210 -0.04397 -0.06044 -0.00052 -0.00556
38 -0.00209 0.00236 0.00299 -0.02439 -0.00011 0.00091
39 -0.03200 0.00828 -0.04869 -0.06280 0.00039 0.00619
40 -0.01274 -0.02564 0.07851 -0.01424 0.00155 -0.00049
41 0.00144 0.00306 -0.00222 -0.00453 -0.00012 0.00006
42 0.02018 0.04817 0.06946 -0.01378 -0.00078 0.00061
43 0.07153 -0.03645 -0.08322 0.02300 -0.47262 -0.32030
44 -0.00601 0.00549 0.03125 -0.00501 0.04194 0.02849
45 -0.07465 0.00963 -0.09507 0.02832 0.44324 0.30227
46 -0.04850 -0.00559 -0.17165 0.02744 0.35657 -0.45981
47 0.00380 -0.00150 -0.00038 0.00735 -0.03307 0.04144
48 0.03126 -0.04400 -0.16771 0.02088 -0.33760 0.43332
31 32 33 34 35 36
Frequency 941.51 1059.79 1091.57 1162.08 1238.33 1288.23
1 -0.00236 -0.00262 0.00547 -0.00112 0.00122 -0.00707
2 0.07630 0.00303 -0.03607 0.01396 0.00114 0.00964
3 -0.00945 -0.00305 0.00908 -0.00247 0.00120 -0.00839
4 -0.04667 0.00802 0.02076 -0.00690 -0.01485 0.02201
5 0.00202 -0.00800 -0.00559 -0.00569 -0.01106 0.01424
6 -0.04884 0.00936 0.02244 -0.00669 -0.01474 0.02207
7 0.00110 0.00196 0.01557 -0.00644 0.00944 -0.00438
8 -0.06599 0.00615 0.04944 -0.01319 0.01323 -0.01278
9 0.00805 0.00161 0.01169 -0.00547 0.00893 -0.00353
10 0.05722 -0.02802 -0.12013 0.05589 0.02240 -0.02349
11 -0.01532 -0.01636 -0.02677 0.02488 -0.03467 -0.05129
12 0.06108 -0.02819 -0.12528 0.05707 0.02722 -0.02016
13 -0.01862 0.01555 -0.01854 -0.02428 -0.02017 -0.01879
14 0.11394 0.11916 0.02279 -0.03333 0.03633 0.02538
15 -0.02901 0.00537 -0.02242 -0.02283 -0.02481 -0.02244
16 -0.00606 0.00553 0.03844 0.02568 0.00639 0.00658
17 0.02308 -0.07030 0.10139 0.04603 0.01998 0.02156
18 -0.00891 0.01257 0.03117 0.02291 0.00478 0.00493
19 -0.01017 -0.00536 -0.00092 -0.06079 0.08951 0.04641
20 -0.04570 0.01446 -0.08957 -0.11352 -0.08060 -0.04640
21 -0.00659 -0.00729 0.00786 -0.05343 0.10270 0.05372
22 0.02196 -0.02198 0.02003 -0.05576 0.01783 0.05334
23 -0.07528 0.11358 -0.08720 0.08938 0.04855 0.10958
24 0.03025 -0.03401 0.02957 -0.06794 0.01435 0.04622
25 0.01649 -0.00595 0.01426 0.02140 -0.03179 -0.00707
26 -0.09011 -0.10197 0.02973 0.04957 0.01530 -0.04633
27 0.02721 0.00231 0.01265 0.01816 -0.03568 -0.00360
28 -0.01156 0.01347 0.00589 0.03566 -0.05605 0.04443
29 0.05739 -0.02482 0.01184 -0.04324 0.08079 -0.07364
30 -0.01761 0.01670 0.00518 0.04218 -0.06750 0.05445
31 -0.05638 0.01680 -0.02259 -0.00945 0.05715 -0.04618
32 -0.02950 0.01516 -0.00263 0.01798 -0.01971 0.02176
33 -0.05724 0.01652 -0.02383 -0.01182 0.06275 -0.05122
34 0.05574 -0.00010 0.10384 0.19359 0.04773 0.14223
35 0.01698 0.00436 0.05763 0.10894 0.02640 0.09127
36 0.05611 -0.00713 0.10579 0.20088 0.04219 0.13934
37 0.04111 -0.02350 0.01172 -0.00820 -0.01394 0.00262
38 0.03607 -0.02831 0.02360 0.00063 -0.05998 0.01985
39 0.04055 -0.02264 0.01040 -0.00902 -0.00817 0.00018
40 0.02011 -0.00720 -0.00215 0.02089 -0.04744 -0.04213
41 -0.00037 -0.00347 -0.00119 -0.01370 0.01005 -0.01924
42 0.02126 -0.00666 -0.00261 0.02255 -0.05035 -0.04283
43 -0.03988 0.12578 -0.00028 -0.22110 -0.19290 0.04821
44 0.08829 0.22099 0.04373 -0.21531 -0.12320 0.08086
45 -0.05675 0.11176 -0.00168 -0.21287 -0.19361 0.04427
46 0.01469 0.27195 0.19187 0.14686 0.02309 -0.29402
47 -0.08757 -0.34008 -0.12679 -0.04836 -0.02984 0.19284
48 0.01451 0.32601 0.21578 0.15962 0.02795 -0.33070
37 38 39 40 41 42
Frequency 1320.33 1345.64 1383.09 1406.39 1435.84 1501.41
1 -0.03899 -0.02441 -0.00803 0.00966 0.00543 -0.02039
2 0.07474 0.03752 0.01318 -0.02318 -0.01180 0.06416
3 -0.04825 -0.02935 -0.00974 0.01239 0.00686 -0.02761
4 0.11291 0.06085 0.01636 -0.01372 0.01027 -0.01334
5 0.00108 0.01641 -0.00096 0.04062 0.02246 -0.15147
6 0.12031 0.06327 0.01755 -0.01864 0.00866 0.00079
7 -0.04787 -0.02515 0.00089 -0.00389 -0.01191 0.02927
8 -0.07911 -0.04444 0.00115 -0.00944 -0.01932 0.06747
9 -0.04314 -0.02250 0.00091 -0.00362 -0.01106 0.02594
10 -0.01656 0.00417 -0.04494 0.02937 0.00543 0.01196
11 0.03825 -0.04747 -0.07210 0.03484 0.11006 -0.07029
12 -0.02109 0.00892 -0.04087 0.02778 -0.00472 0.01963
13 -0.00566 0.02725 -0.03566 -0.09391 -0.04304 0.00809
14 0.00900 -0.02796 0.04505 -0.05721 -0.04779 0.02357
15 -0.00677 0.03172 -0.04224 -0.09455 -0.04123 0.00637
16 0.01384 -0.07032 0.08792 0.04000 0.02690 -0.01227
17 -0.02129 0.06747 -0.05151 0.02956 -0.02194 -0.01356
18 0.01671 -0.08114 0.09836 0.03974 0.03073 -0.01172
19 0.04848 -0.03710 -0.07013 0.05203 0.00777 0.04082
20 0.02617 -0.06166 0.02571 -0.00828 0.07404 0.06506
21 0.04884 -0.03346 -0.07696 0.05604 0.00109 0.03700
22 -0.03006 -0.00208 -0.01236 -0.07581 0.02113 -0.07024
23 -0.04199 0.02124 0.02173 -0.01558 -0.03608 -0.05108
24 -0.02777 -0.00428 -0.01520 -0.07913 0.02593 -0.06970
25 0.00566 0.01301 0.06758 0.05269 -0.01659 0.01944
26 -0.00199 0.02311 -0.01413 -0.02482 -0.04290 0.05382
27 0.00448 0.01128 0.07286 0.05934 -0.01334 0.01398
28 -0.00942 -0.02163 -0.03000 -0.03518 0.05892 0.03052
29 -0.03066 0.06549 0.05286 -0.03800 0.10681 0.00469
30 -0.00716 -0.02926 -0.03702 -0.03394 0.05266 0.03205
31 0.00039 0.02847 0.03045 0.02040 -0.01902 -0.01168
32 -0.00201 -0.00786 -0.00707 -0.00340 -0.00207 -0.00043
33 0.00063 0.03102 0.03308 0.02208 -0.02009 -0.01240
34 -0.06459 0.15839 0.02209 0.00049 0.27785 0.17844
35 -0.02944 0.05729 0.00509 0.01260 0.14703 0.09328
36 -0.07067 0.16228 0.02092 -0.00177 0.28117 0.18171
37 0.01220 -0.01330 -0.00792 0.01566 -0.03594 -0.00513
38 0.03408 -0.04670 -0.03442 0.03724 -0.07629 -0.00093
39 0.00991 -0.00926 -0.00461 0.01364 -0.03167 -0.00536
40 -0.01483 0.02254 0.02266 -0.01949 -0.02362 -0.01770
41 0.00884 -0.01243 0.00244 0.00854 -0.03617 -0.01970
42 -0.01583 0.02548 0.02414 -0.02148 -0.02156 -0.01718
43 -0.17532 0.29665 -0.10365 0.26196 0.01155 0.05176
44 -0.15241 0.21616 -0.01446 0.26677 0.00329 0.05439
45 -0.17267 0.29461 -0.10881 0.25450 0.01183 0.04920
46 0.06818 -0.01664 -0.20144 0.01412 0.01342 -0.00459
47 -0.05769 0.05174 0.21386 0.01207 -0.07029 0.07577
48 0.07803 -0.02381 -0.23599 0.01041 0.02375 -0.00931
43 44 45 46 47 48
Frequency 1528.10 1561.29 1623.37 3146.74 3266.38 3480.11
1 0.01854 -0.00865 -0.00130 -0.00019 0.00011 0.00006
2 -0.05135 0.03844 -0.00921 0.00202 -0.00056 -0.00021
3 0.02447 -0.01277 -0.00052 -0.00040 0.00017 0.00009
4 -0.01923 -0.00126 0.01281 0.00051 -0.00015 -0.00026
5 0.08877 -0.10810 0.05099 -0.00284 0.00214 0.00015
6 -0.02925 0.00931 0.00865 0.00082 -0.00036 -0.00029
7 -0.00524 0.01246 -0.00887 -0.00020 0.00015 0.00013
8 -0.02033 0.03790 -0.02467 0.00017 -0.00094 0.00018
9 -0.00437 0.01040 -0.00739 -0.00022 0.00024 0.00012
10 -0.02879 -0.00386 0.03731 0.00082 0.00129 0.00024
11 -0.00703 0.11464 -0.11290 0.00053 -0.00277 0.00126
12 -0.03003 -0.01499 0.05042 0.00082 0.00164 0.00013
13 0.06787 -0.00670 -0.03946 0.02657 -0.00122 -0.00163
14 0.04144 -0.03957 0.01178 -0.06789 0.00280 0.00056
15 0.06831 -0.00346 -0.04304 0.03457 -0.00155 -0.00178
16 -0.05118 0.00346 0.04040 -0.00006 -0.00009 0.00137
17 -0.01361 0.00424 -0.03416 0.00055 -0.00027 -0.00106
18 -0.05310 0.00328 0.04621 -0.00012 -0.00007 0.00155
19 0.02018 -0.03574 -0.02398 0.00037 0.00006 -0.00411
20 0.05633 0.00600 0.07184 -0.00087 0.00030 0.00203
21 0.01596 -0.03854 -0.03236 0.00047 0.00003 -0.00455
22 -0.04400 0.06271 0.04242 0.00012 -0.00173 -0.00021
23 -0.02518 0.03182 -0.02197 0.00094 0.00025 0.00212
24 -0.04443 0.06373 0.04717 0.00004 -0.00186 -0.00044
25 0.04625 -0.01275 -0.07839 0.00218 0.03031 0.00058
26 -0.02417 -0.06182 0.09651 0.00304 0.07207 0.00017
27 0.05271 -0.00862 -0.09217 0.00198 0.02534 0.00060
28 -0.03862 -0.08208 -0.02894 0.00040 0.00101 0.00410
29 -0.03635 -0.05956 -0.04992 -0.00019 0.00076 -0.00324
30 -0.03772 -0.08175 -0.02605 0.00044 0.00100 0.00467
31 0.01707 0.03054 0.00608 -0.00058 0.00007 -0.00298
32 0.00299 0.00667 0.00672 0.00019 -0.00014 0.00080
33 0.01789 0.03188 0.00582 -0.00064 0.00009 -0.00324
34 0.33124 0.18683 0.18088 0.00503 -0.00094 0.20806
35 0.15497 0.08501 0.08829 -0.02704 0.00149 -0.89253
36 0.33522 0.18980 0.18469 0.00793 -0.00111 0.30758
37 0.01384 0.02607 0.01601 0.00003 -0.00079 -0.00089
38 0.02931 0.04131 0.03127 0.00024 -0.00035 -0.00000
39 0.01224 0.02475 0.01423 0.00001 -0.00081 -0.00089
40 -0.01509 -0.00001 -0.00535 -0.00110 -0.00009 -0.01022
41 -0.03417 -0.01857 -0.02221 0.00188 -0.00018 0.05565
42 -0.01243 0.00179 -0.00368 -0.00135 -0.00008 -0.01644
43 -0.13830 0.02293 0.05030 -0.32094 0.01493 0.01068
44 -0.13704 -0.01947 0.10134 0.79721 -0.03868 -0.02398
45 -0.13461 0.02651 0.04410 -0.41560 0.01948 0.01360
46 -0.02201 -0.03267 0.12905 -0.01780 -0.35715 0.00168
47 0.03766 -0.06578 -0.07141 -0.03872 -0.83165 -0.00131
48 -0.03011 -0.02760 0.14284 -0.01537 -0.29998 0.00185
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -92.940 || -0.075 0.079 -0.130
2 -63.002 || 0.113 0.004 0.128
3 -27.144 || 0.177 -0.010 -0.109
4 -22.331 || -0.210 -0.168 0.182
5 24.412 || 0.069 -0.133 -0.172
6 47.859 || 0.130 -0.157 -0.017
7 62.166 || -0.095 -0.039 0.052
8 78.551 || -0.156 0.239 -0.046
9 86.969 || -0.013 0.050 -0.043
10 153.968 || -0.401 -0.118 0.494
11 175.076 || 0.035 -0.356 0.011
12 276.919 || -0.194 -0.031 0.189
13 317.470 || -0.152 0.249 -0.199
14 339.015 || 0.030 0.073 -0.001
15 375.108 || 0.250 0.385 0.233
16 413.768 || -0.378 0.057 0.276
17 445.940 || -0.169 -0.210 -0.175
18 515.798 || 0.063 0.205 0.043
19 526.941 || -0.069 -0.008 0.136
20 597.576 || -0.252 -0.519 -0.212
21 621.602 || 0.291 0.019 0.309
22 712.017 || -0.003 -0.005 -0.058
23 721.561 || 0.235 -0.091 0.261
24 765.552 || -0.638 0.043 0.579
25 791.544 || 0.362 -0.049 -0.476
26 805.821 || 0.805 -0.124 -0.972
27 816.828 || 0.553 0.155 0.251
28 833.376 || -0.309 -0.284 -0.327
29 904.980 || 0.155 -0.019 -0.077
30 927.250 || -0.470 0.073 0.354
31 941.510 || -0.513 0.722 -0.628
32 1059.789 || 0.727 -0.628 0.830
33 1091.574 || 1.101 -0.450 1.218
34 1162.084 || 0.299 -1.734 0.498
35 1238.331 || -0.281 1.381 -0.450
36 1288.230 || -1.976 1.091 -2.198
37 1320.329 || 2.562 -1.129 2.824
38 1345.639 || 1.242 1.078 1.213
39 1383.092 || 1.402 -1.116 1.598
40 1406.391 || 0.021 -0.318 0.050
41 1435.835 || 1.228 2.582 1.061
42 1501.412 || 0.976 -1.086 1.141
43 1528.096 || 0.791 0.787 0.756
44 1561.293 || -0.707 -1.803 -0.585
45 1623.370 || -0.718 1.098 -0.874
46 3146.736 || -0.321 -0.004 -0.340
47 3266.381 || 0.218 0.915 0.143
48 3480.107 || 0.559 -1.899 0.784
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -92.940 || 0.001254 0.029 1.222 0.173
2 -63.002 || 0.001266 0.029 1.234 0.175
3 -27.144 || 0.001870 0.043 1.823 0.259
4 -22.331 || 0.004589 0.106 4.474 0.635
5 24.412 || 0.002265 0.052 2.208 0.313
6 47.859 || 0.001814 0.042 1.768 0.251
7 62.166 || 0.000575 0.013 0.561 0.080
8 78.551 || 0.003614 0.083 3.524 0.500
9 86.969 || 0.000196 0.005 0.191 0.027
10 153.968 || 0.018149 0.419 17.692 2.510
11 175.076 || 0.005562 0.128 5.422 0.769
12 276.919 || 0.003229 0.074 3.148 0.447
13 317.470 || 0.005395 0.124 5.260 0.746
14 339.015 || 0.000269 0.006 0.262 0.037
15 375.108 || 0.011468 0.265 11.180 1.586
16 413.768 || 0.009646 0.223 9.403 1.334
17 445.940 || 0.004494 0.104 4.381 0.622
18 515.798 || 0.002071 0.048 2.019 0.286
19 526.941 || 0.001013 0.023 0.987 0.140
20 597.576 || 0.016386 0.378 15.974 2.266
21 621.602 || 0.007838 0.181 7.641 1.084
22 712.017 || 0.000147 0.003 0.143 0.020
23 721.561 || 0.005704 0.132 5.561 0.789
24 765.552 || 0.032259 0.744 31.448 4.461
25 791.544 || 0.015594 0.360 15.202 2.157
26 805.821 || 0.069685 1.608 67.932 9.637
27 816.828 || 0.017016 0.393 16.588 2.353
28 833.376 || 0.012278 0.283 11.969 1.698
29 904.980 || 0.001324 0.031 1.291 0.183
30 927.250 || 0.015236 0.351 14.852 2.107
31 941.510 || 0.051091 1.179 49.806 7.066
32 1059.789 || 0.069874 1.612 68.117 9.664
33 1091.574 || 0.125654 2.899 122.493 17.378
34 1162.084 || 0.144977 3.345 141.331 20.050
35 1238.331 || 0.094838 2.188 92.453 13.116
36 1288.230 || 0.430254 9.926 419.433 59.504
37 1320.329 || 0.685393 15.813 668.155 94.789
38 1345.639 || 0.181035 4.177 176.482 25.037
39 1383.092 || 0.249855 5.764 243.571 34.555
40 1406.391 || 0.004510 0.104 4.396 0.624
41 1435.835 || 0.403195 9.302 393.055 55.762
42 1501.412 || 0.148862 3.434 145.118 20.587
43 1528.096 || 0.078714 1.816 76.734 10.886
44 1561.293 || 0.177435 4.094 172.972 24.539
45 1623.370 || 0.107726 2.485 105.017 14.898
46 3146.736 || 0.009461 0.218 9.223 1.308
47 3266.381 || 0.039253 0.906 38.266 5.429
48 3480.107 || 0.196404 4.531 191.465 27.163
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.6560D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 7.43182D+00
2 -7.24319D+00 3.10375D+01
3 6.58263D+00 -1.04395D+01 9.74700D+00
4 -9.50480D+00 5.99902D+00 -5.05294D+00 2.96543D+01
5 6.39007D+00 -2.46285D+01 8.73977D+00 1.70142D+00 6.04627D+01
6 -5.12448D+00 8.28113D+00 -1.14932D+01 1.35824D+01 -2.44317D+00 3.14595D+01
7 2.17515D+00 5.23676D-01 4.82536D-01 -1.03617D+01 -8.40931D+00 -4.79106D+00 8.48455D+00
8 -8.29422D-01 -7.58085D+00 -2.86188D-02 -7.45623D+00 -2.44327D+01 -6.09107D+00 9.35709D+00 3.07681D+01
9 5.65472D-01 1.64761D+00 2.11985D+00 -4.86035D+00 -7.44239D+00 -9.63848D+00 6.29749D+00 7.22115D+00 7.77938D+00
10 -4.12999D-01 1.90515D+00 -2.13639D+00 -6.95557D+00 -3.61335D-01 -7.23193D-01 -7.41539D-01 -2.11060D+00 -2.14531D+00 2.48770D+01
11 2.46932D+00 -9.93915D-01 2.83510D+00 -5.51009D-01 -8.81962D+00 -3.43299D-01 -2.32151D+00 -5.10350D-01 -2.26928D+00 -3.53306D-01
12 -2.16777D+00 2.20313D+00 -1.09678D+00 -6.92900D-01 -8.47274D-02 -6.97274D+00 -2.12961D+00 -2.05462D+00 -6.07977D-01 1.56672D+01
13 1.84280D-02 -5.29300D-01 -7.40788D-03 -1.71153D+00 -9.89971D-01 -1.40198D+00 1.06339D-01 7.27832D-02 -1.92977D-01 -7.68360D+00
14 1.16129D-01 -5.35995D-01 1.61219D-01 -1.13433D+00 1.90980D+00 -1.41381D+00 3.92841D-01 -2.05422D-01 4.72440D-01 -4.47698D+00
15 -5.96447D-02 -5.16689D-01 6.99110D-02 -1.40920D+00 -1.24305D+00 -1.66089D+00 -2.54694D-01 1.05595D-01 5.29409D-02 -2.11583D+00
16 -2.64815D-02 6.19255D-02 -2.04311D-02 4.25465D-01 -2.86705D-01 7.70228D-02 -2.01732D-01 -1.49701D-01 -1.02461D-01 -5.57208D-01
17 4.22438D-02 1.30443D-01 1.84434D-02 -2.27548D-01 -5.58009D-01 -1.70806D-01 -7.05077D-02 8.84753D-02 -1.01605D-01 -1.47306D+00
18 -1.43817D-02 5.50438D-02 -2.55865D-02 5.24641D-02 -2.70264D-01 4.73514D-01 -1.06859D-01 -1.38387D-01 -1.60519D-01 -2.20356D+00
19 1.03135D-01 -2.20831D-01 1.68359D-01 -2.23655D-01 2.07140D-01 -5.10659D-01 8.26274D-02 1.76313D-01 2.12217D-01 1.39318D-01
20 2.38358D-01 -4.32222D-01 2.78078D-01 -4.24787D-01 1.81178D-01 -4.46388D-01 -1.08717D-01 -6.01938D-02 -1.21081D-01 8.28523D-01
21 1.18904D-01 -1.80356D-01 1.17475D-01 -4.68648D-01 1.80195D-01 -2.59133D-01 2.31632D-01 2.03109D-01 1.29854D-01 4.88840D-01
22 -2.31595D-01 1.54069D-01 -1.08418D-01 1.34904D+00 4.26151D-01 3.37856D-01 -2.97932D-01 -4.45836D-01 -4.52182D-02 -1.34404D+00
23 2.07955D-01 9.87095D-02 1.92877D-01 4.97938D-02 -5.77111D-01 2.18593D-01 -2.08105D-03 8.96116D-02 -9.76577D-03 1.35696D+00
24 -1.19440D-01 1.29595D-01 -2.69443D-01 3.62487D-01 6.15029D-01 1.32848D+00 -9.63495D-02 -5.09339D-01 -2.58960D-01 -2.15054D+00
25 -2.12984D-01 4.62289D-01 -5.98190D-01 -2.07026D+00 5.82755D-01 -1.69181D+00 1.28113D-01 8.49313D-01 -1.33040D-01 -7.86214D+00
26 -3.62748D-01 2.81391D-01 -4.01696D-01 1.49445D+00 7.53318D-01 1.46778D+00 -1.64813D-01 -4.09087D-01 -1.11936D-01 5.62308D+00
27 -3.34319D-01 5.18189D-02 -3.24390D-02 -1.86548D+00 1.02139D+00 -2.60670D+00 -1.48404D-02 9.21542D-01 8.07312D-02 -3.65778D+00
28 5.95608D-02 -2.26798D-01 1.54916D-01 -5.30229D-04 2.51247D-01 -1.30940D-01 7.91023D-02 -1.70133D-01 6.95072D-02 4.26442D-01
29 -2.37888D-01 3.58557D-02 -2.66892D-01 7.88239D-01 4.19061D-01 8.12528D-01 -2.66041D-01 -4.92608D-01 -2.15498D-01 -8.15778D-01
30 1.53543D-01 -2.40612D-01 1.01143D-01 -1.80844D-01 2.39827D-01 -1.05002D-01 5.51849D-02 -1.44209D-01 1.33265D-01 -6.79419D-01
31 -4.68387D-02 4.30275D-02 -7.42070D-02 8.82123D-02 1.56689D-01 1.55927D-01 -5.74259D-02 3.18140D-02 -7.99556D-02 -2.37542D-01
32 4.45145D-02 -6.02412D-02 5.45568D-02 -7.65012D-02 9.69281D-03 -8.64227D-02 2.10474D-02 3.52430D-02 1.90912D-02 1.23780D-01
33 -1.11910D-01 1.01081D-01 -7.18297D-02 1.73238D-01 1.26624D-01 9.39691D-02 -6.36283D-02 3.36600D-02 -8.57267D-02 -9.34376D-02
34 2.65138D-01 -6.69252D-01 3.07643D-01 -2.49480D-01 7.26562D-01 -1.26062D-01 1.24495D-01 3.34605D-02 2.51218D-02 1.54643D-01
35 1.24285D-01 -1.17592D-01 1.69017D-01 2.65113D-01 -8.57698D-03 2.98844D-01 -1.13492D-01 -8.13499D-02 -7.28983D-02 -1.19786D-01
36 2.02379D-01 -5.12700D-01 3.29697D-01 -1.60103D-01 3.73045D-01 -4.17652D-01 1.98923D-01 2.77167D-01 2.24417D-01 3.79333D-01
37 1.57165D-02 8.48119D-03 2.23717D-02 -1.33945D-01 -1.68623D-01 -1.85093D-01 5.19739D-02 1.77073D-01 5.36122D-02 1.62452D-02
38 9.19263D-02 -2.52340D-02 9.71205D-02 -3.50729D-01 -1.92205D-01 -3.46055D-01 1.41994D-01 2.77532D-01 1.17238D-01 1.99925D-01
39 -2.67665D-02 4.97452D-02 -1.24269D-02 -1.33072D-01 -1.85904D-01 -7.32189D-02 6.87761D-02 1.68929D-01 1.82264D-02 2.95520D-01
40 -1.05713D-01 1.42359D-01 -1.46031D-01 3.23678D-01 7.24701D-02 5.61940D-01 -1.28835D-01 -2.22348D-01 -2.15797D-01 -4.88785D-01
41 -1.80649D-02 3.26790D-02 -1.95012D-02 -2.59432D-02 -6.74402D-02 -4.14996D-02 3.98160D-02 1.32361D-01 3.39315D-02 -1.57216D-02
42 -1.81300D-01 2.39704D-01 -1.99291D-01 6.17051D-01 2.77628D-02 4.41511D-01 -2.82146D-01 -3.12334D-01 -1.86464D-01 -2.21872D-01
43 -3.81951D-01 -4.99967D-01 -2.92595D-01 -1.45666D-02 1.37911D-01 2.57661D-02 1.06515D-01 3.80511D-01 4.31390D-01 2.88184D+00
44 -3.80398D-01 2.43215D+00 -6.99623D-01 8.47580D-01 -3.03450D+00 1.20366D+00 -3.90654D-02 5.24272D-01 -6.55292D-02 2.12277D+00
45 -1.76662D-01 -9.85642D-01 -1.96422D-01 -4.62278D-02 4.47773D-01 -1.42411D-01 4.88316D-01 4.35680D-01 1.91963D-01 5.01435D-02
46 2.27964D-01 -6.75947D-01 2.09655D-01 -5.34460D-01 1.11606D+00 8.40289D-01 -6.44893D-01 -3.57918D-01 -6.69735D-01 2.61010D+00
47 -3.43646D-01 1.12709D+00 -5.17578D-01 -4.45309D-02 -2.91266D+00 1.12973D-01 1.68274D-01 1.79438D+00 6.21423D-02 -3.21768D+00
48 1.92637D-01 -1.01628D+00 4.52942D-01 1.00209D+00 1.59499D+00 -5.09057D-01 -7.60553D-01 -6.07540D-01 -7.74440D-01 1.13347D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 6.03701D+01
12 -5.16928D+00 2.73376D+01
13 -1.72426D+00 -2.38795D+00 3.10696D+01
14 -1.95770D+01 -3.40204D+00 -2.40498D+00 5.17028D+01
15 -4.87519D-01 -7.48370D+00 2.11191D+01 -6.32609D+00 3.44528D+01
16 -3.04160D+00 -2.06123D+00 -1.54424D+01 -4.32566D-01 -1.23454D+01 2.41366D+01
17 1.80080D+00 -1.61132D+00 -2.42546D-02 -7.49084D+00 3.19991D-01 -3.89138D+00 2.81668D+01
18 -3.24454D+00 -3.93228D-01 -1.23902D+01 -1.21446D-01 -1.69697D+01 2.03741D+01 -6.30305D+00 2.75771D+01
19 4.08872D-01 5.34538D-01 -2.08605D+00 1.77930D+00 -1.57174D+00 -6.73840D+00 2.14410D+00 -1.99707D+00 3.16634D+01
20 -2.76570D+00 1.12198D+00 1.12756D+00 9.09481D-01 1.03235D+00 3.51155D+00 -1.85884D+01 5.02286D+00 5.79779D-01 4.57530D+01
21 6.60670D-01 6.47590D-02 -1.51839D+00 1.72525D+00 -2.55143D+00 -2.10748D+00 3.60011D+00 -7.66492D+00 1.87695D+01 -2.46082D+00
22 3.49537D+00 -2.35754D+00 -1.19761D+00 -1.36507D+00 -9.00520D-01 2.15457D+00 -5.27688D-01 9.81061D-01 -9.16868D+00 -2.15835D+00
23 -4.57753D-01 1.53387D+00 3.71959D-01 -2.40710D-01 3.87861D-01 3.57838D-01 -2.19402D+00 7.05586D-01 -3.75019D+00 -1.53774D+01
24 3.82167D+00 -2.10554D+00 -1.06176D+00 -1.46120D+00 -1.22384D+00 9.18922D-01 -2.14623D-01 2.26233D+00 -3.57950D+00 -1.32982D+00
25 3.15674D+00 -3.43960D+00 2.05840D+00 3.62762D-01 1.30934D+00 -1.07298D+00 1.07542D+00 -9.37292D-01 -4.77210D-01 -3.67633D+00
26 -2.61313D+01 8.02449D+00 -1.46063D+00 -4.88684D+00 -1.00326D+00 1.17333D+00 -7.11075D-01 1.29128D+00 -1.90494D+00 1.68496D+00
27 5.42022D+00 -9.30896D+00 1.41690D+00 9.66981D-01 2.20080D+00 -1.02090D+00 1.27662D+00 -1.50133D+00 -7.88962D-01 -3.97564D+00
28 -8.59835D-01 -6.71592D-01 4.05372D-01 9.89332D-02 4.51599D-02 -2.71712D-02 -3.65254D-02 -3.74224D-01 1.84684D+00 1.77501D-01
29 1.98470D+00 -9.36991D-01 -6.60912D-01 -5.58196D-01 -6.21020D-01 -1.54824D-01 -7.90852D-01 -7.75784D-02 -3.76229D-01 -3.27202D+00
30 -1.00607D+00 5.07486D-01 1.46132D-01 1.77050D-01 4.54961D-01 -3.39441D-01 6.88352D-02 -5.86722D-02 2.50873D+00 4.59781D-01
31 5.74112D-01 -1.40583D-01 -2.92203D-01 -1.80128D-01 -2.33680D-01 2.28626D-01 -2.57539D-01 2.58299D-01 -1.14497D+00 -3.99418D-01
32 6.23701D-02 1.15012D-01 -6.21280D-03 -5.14571D-02 -3.09700D-03 1.86716D-01 -2.77873D-01 2.31997D-01 -7.59487D-01 6.54379D-02
33 5.91982D-01 -3.20998D-01 -2.59760D-01 -1.90658D-01 -2.97135D-01 2.15616D-01 -2.54319D-01 2.64657D-01 -1.12308D+00 -4.26243D-01
34 -8.47827D-03 2.41781D-01 -1.41644D-02 2.96066D-01 -4.43612D-01 -6.22286D-01 1.89053D-01 -1.94413D+00 -2.43741D+00 9.43884D+00
35 -1.77238D+00 3.09073D-02 1.24558D+00 1.39585D+00 1.19054D+00 -1.77551D+00 1.32287D+00 -1.93512D+00 5.80106D+00 9.78307D-01
36 1.82245D-01 2.73196D-01 -6.42094D-01 1.82616D-01 -2.90600D-01 -1.84257D+00 2.94810D-01 -7.24414D-01 -3.22344D+00 9.93196D+00
37 -1.88802D-01 3.32811D-01 -6.73804D-02 1.73359D-01 8.51519D-02 -1.62654D-02 6.82976D-02 8.78402D-02 -2.59207D-02 1.71378D-01
38 -6.11812D-01 2.39875D-01 8.18669D-02 9.41918D-02 7.25698D-02 -7.58888D-02 -3.77456D-01 -3.52799D-02 5.62052D-01 6.31249D-01
39 -1.89488D-01 5.39158D-02 7.79806D-02 1.54119D-01 -8.26422D-02 1.13659D-01 9.71190D-02 1.07722D-02 -5.37004D-01 1.10182D-01
40 -7.30057D-01 -1.21463D-01 9.32847D-01 5.32965D-01 5.45930D-01 -1.52507D+00 1.71169D+00 -2.04547D+00 -1.16304D+01 -2.46963D+00
41 4.28864D-01 -8.80711D-02 -4.85167D-02 -6.73121D-01 5.32333D-02 2.58975D+00 -1.62643D-01 2.79568D+00 -4.47455D-01 -7.39285D+00
42 -8.54679D-01 -4.68793D-01 6.66301D-01 6.84030D-01 1.01827D+00 -2.13010D+00 1.77700D+00 -2.15591D+00 -8.69095D+00 -2.21750D+00
43 -2.71276D+00 4.74008D-01 -2.13785D+01 2.15192D+01 -1.26509D+01 -3.03978D+00 4.05938D+00 -2.94054D+00 6.63478D-01 9.23884D-01
44 -6.96209D+00 3.16659D+00 2.05082D+01 -7.01872D+01 2.72930D+01 7.66100D-01 2.35586D+00 5.58329D-01 3.63670D-01 -1.80488D-01
45 -1.96306D+00 2.86233D+00 -1.26351D+01 2.83289D+01 -2.74351D+01 -2.59180D+00 4.15739D+00 -3.76627D+00 -2.64841D+00 1.22199D+00
46 2.06425D+00 6.58314D-01 2.98139D-01 4.78893D-01 -1.11310D+00 -2.42033D-01 8.92152D-02 1.30934D-01 -2.39181D-02 5.55255D-02
47 -4.99878D+00 -2.76099D+00 3.08392D-01 -1.23295D+00 5.81993D-01 2.61517D-01 3.42895D-01 2.26065D-01 -2.23905D-01 -7.20838D-01
48 2.90305D+00 2.69911D+00 -1.04001D+00 7.34076D-01 1.16252D-01 1.08491D-01 -7.55919D-02 -2.45334D-01 -1.07819D+00 2.96579D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 3.40740D+01
22 -3.72454D+00 3.20415D+01
23 -3.03053D+00 5.37831D+00 4.12870D+01
24 -9.12984D+00 2.29702D+01 2.71445D+00 3.41157D+01
25 -5.70593D-01 -1.43652D+01 -8.04211D-01 -1.04058D+01 3.25087D+01
26 -2.14307D+00 -2.91260D+00 -8.56367D+00 -2.71675D+00 3.51842D+00 6.40387D+01
27 -8.41426D-02 -1.02497D+01 -5.26391D-01 -1.53563D+01 2.26907D+01 -1.33198D+00 3.50530D+01
28 2.46264D+00 -7.46089D+00 -6.53790D-01 -1.10704D+00 -1.31811D+00 2.37324D+00 -9.47270D-01 3.44839D+01
29 -1.47739D-01 -5.01363D-01 -7.91575D+00 -3.99745D-01 2.75719D+00 -1.38957D+00 2.98128D+00 6.53776D+00 4.82886D+01
30 2.16429D+00 -1.15682D+00 -5.36508D-01 -7.44524D+00 -1.03833D+00 2.59776D+00 -1.89854D+00 1.85877D+01 3.93268D+00 3.59976D+01
31 -1.17149D+00 -9.81151D-01 1.83267D+00 -2.69645D+00 6.12853D-01 2.18744D-02 1.98301D-01 -1.48704D+01 4.91469D-01 -1.06115D+01
32 -8.04958D-01 1.79596D+00 9.39636D-01 1.95834D+00 -6.57939D-03 -3.81360D-01 4.57101D-02 1.77748D+00 -9.34503D+00 2.32052D+00
33 -1.18202D+00 -2.66442D+00 1.99882D+00 -1.69854D+00 2.06339D-01 1.00646D-01 6.09854D-01 -1.06175D+01 9.10063D-01 -1.64140D+01
34 -3.36410D+00 -5.98531D-02 -2.79951D-01 1.11922D-01 -5.58990D-01 5.20602D-01 -3.28042D-01 -1.94811D+00 -2.29421D+00 -1.69855D+00
35 5.99468D+00 1.31967D-01 -3.31086D+00 4.32825D-01 -9.48199D-01 3.23429D-02 -1.15165D+00 -6.87743D+00 3.83547D+00 -7.69780D+00
36 -4.47402D+00 4.74175D-02 -1.42318D-01 -9.81899D-02 -3.10751D-01 6.52815D-01 -6.10188D-01 -9.70806D-01 -2.96426D+00 -9.14473D-01
37 -4.95670D-01 1.47930D+00 -8.86435D-01 -1.67640D-02 -3.49957D-01 3.88381D-01 -5.77613D-01 -1.03298D+01 -7.51634D+00 -4.79767D+00
38 5.87954D-01 -9.86786D-01 -5.56679D+00 -3.68638D-01 -6.33197D-01 2.64559D-01 -7.11320D-01 -7.95704D+00 -2.61002D+01 -6.47791D+00
39 -1.57705D-01 3.72087D-03 -2.76130D-01 1.56961D+00 -4.49696D-01 3.84606D-01 -3.53523D-01 -4.95429D+00 -6.00730D+00 -9.92310D+00
40 -8.56845D+00 -8.92966D-01 -1.72806D+00 -1.80285D+00 6.98353D-02 -1.14344D-02 -2.79083D-01 -8.68134D-01 1.36159D+00 -1.24637D+00
41 -7.38106D-02 -2.07351D+00 3.38125D-01 -2.13282D+00 3.44258D-01 -5.25885D-01 4.21060D-01 1.06805D+00 -2.40900D-01 1.18197D+00
42 -1.23135D+01 -1.75181D+00 -1.71603D+00 -7.18509D-01 -2.87322D-01 3.23046D-02 5.48192D-02 -1.31679D+00 1.58925D+00 -1.37276D+00
43 -2.63748D+00 -7.53966D-01 -2.16570D-01 2.53665D-01 -1.64914D-01 -2.13859D-01 -1.32991D+00 -7.94215D-01 -2.06014D-02 7.41289D-01
44 6.97783D-01 2.11939D-02 6.38385D-01 -1.36123D-01 -1.43855D-01 -2.02230D+00 8.19904D-02 1.60992D-03 -3.45661D-01 -1.19128D-01
45 1.35009D-01 2.24529D-01 -3.95355D-01 -7.24872D-01 -1.42821D+00 7.75599D-02 -2.67223D-01 6.15709D-01 -2.07799D-01 -8.34556D-01
46 -1.17187D+00 -7.42692D-01 -5.00125D+00 -1.82944D+00 -2.48641D+01 -2.81397D+01 -1.27953D+01 -1.35187D+00 -1.28004D+00 -2.04011D-01
47 -5.75566D-02 -2.64185D-01 7.92728D-01 -2.30530D-01 -2.79409D+01 -8.03216D+01 -2.30678D+01 -2.79725D-01 1.44318D-01 -4.25605D-01
48 -1.09409D-01 -2.21330D+00 -5.19213D+00 -4.41647D-01 -1.28941D+01 -2.32181D+01 -2.17287D+01 -1.19225D-02 -1.37319D+00 -9.28811D-01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.63615D+01
32 2.41987D-01 9.93616D+00
33 1.52913D+01 -4.93765D-01 1.82223D+01
34 -8.20258D-01 1.88882D+00 8.99979D-01 6.35940D+01
35 4.94027D+00 -7.85548D-01 5.11136D+00 -7.07773D+01 3.76429D+02
36 5.04666D-01 1.94586D+00 -1.50735D+00 5.01585D+01 -1.09774D+02 8.70154D+01
37 -1.76489D+00 -3.67842D+00 -3.14524D+00 4.53524D-01 1.62518D+00 -2.18228D-01 1.01564D+01
38 -2.39218D+00 5.86096D-01 -2.46802D+00 5.72602D-02 -5.90250D-02 1.22220D-01 1.05725D+01 2.88325D+01
39 -3.14539D+00 -3.84576D+00 -1.47236D+00 2.36316D-03 1.80037D+00 3.21818D-01 7.92662D+00 8.74210D+00 9.48971D+00
40 9.36490D-01 1.60029D-01 6.59143D-01 -1.09709D+01 1.39812D+01 -7.65837D+00 9.63350D-02 -1.28164D-01 3.00689D-01 1.39990D+01
41 -9.64503D-01 -1.92722D+00 -8.05338D-01 9.27917D+00 -9.63562D+01 1.87428D+01 -3.31001D-01 -1.99069D-01 -3.33307D-01 -2.36199D+00
42 8.15181D-01 3.54238D-01 1.14330D+00 -7.34749D+00 2.39448D+01 -1.50385D+01 3.23191D-01 -1.72958D-01 1.82941D-01 1.26114D+01
43 3.33602D-01 -9.48737D-02 1.95753D-01 4.02480D-02 -7.99922D-01 5.37671D-01 2.71623D-01 -1.38104D-01 -3.43122D-01 7.46096D-01
44 -4.08406D-01 1.88783D-01 -4.37813D-01 -6.97869D-01 1.71145D+00 -9.16218D-01 1.88620D-01 4.17575D-01 2.39704D-01 -8.00127D-01
45 2.68800D-01 -9.95926D-02 4.54894D-01 4.58038D-01 -1.14579D+00 4.68759D-01 -3.24483D-01 -4.53655D-02 2.18237D-01 1.82738D-01
46 3.82764D-01 5.32698D-02 3.53461D-01 3.80639D-01 -6.31130D-01 5.85232D-01 6.20261D-01 9.78066D-01 6.02098D-01 7.41122D-03
47 -3.29625D-01 2.19627D-02 -3.48020D-01 8.71742D-02 2.88109D-01 7.18036D-02 8.91609D-01 -5.56847D-01 1.02816D+00 3.72648D-01
48 2.42462D-01 8.49797D-02 2.85269D-01 2.94189D-01 -5.52141D-01 3.49547D-01 4.93673D-01 9.41225D-01 4.39766D-01 -2.52867D-01
41 42 43 44 45 46 47 48
----- ----- ----- ----- -----
41 3.33772D+01
42 -5.54961D+00 1.61613D+01
43 2.50893D-01 4.88339D-02 7.31432D+01
44 -2.41251D-01 -7.70593D-01 -7.89279D+01 2.60665D+02
45 3.88722D-01 7.88773D-01 6.14567D+01 -1.06097D+02 9.74478D+01
46 -1.33985D-01 -1.81128D-01 7.40670D-01 6.28271D-01 -1.23746D-01 8.27875D+01
47 1.53626D-01 3.92821D-01 -9.08964D-01 4.73667D-01 -8.76270D-01 1.06240D+02 2.96670D+02
48 -1.60700D-01 -8.67423D-02 -3.46078D-02 6.25512D-01 6.63911D-01 5.15403D+01 8.68410D+01 7.10952D+01
center of mass
--------------
x = -0.01824140 y = -0.07107580 z = -0.01267642
moments of inertia (a.u.)
------------------
3067.085053869479 421.741835376841 -1465.235884941998
421.741835376841 2954.360812755199 587.827044376431
-1465.235884941998 587.827044376431 2792.326966963426
Rotational Constants
--------------------
A= 0.051517 cm-1 ( 0.074120 K)
B= 0.018590 cm-1 ( 0.026746 K)
C= 0.013660 cm-1 ( 0.019654 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 60.033 kcal/mol ( 0.095669 au)
Thermal correction to Energy = 66.453 kcal/mol ( 0.105900 au)
Thermal correction to Enthalpy = 67.045 kcal/mol ( 0.106844 au)
Total Entropy = 102.009 cal/mol-K
- Translational = 41.501 cal/mol-K (mol. weight = 183.0042)
- Rotational = 31.176 cal/mol-K (symmetry # = 1)
- Vibrational = 29.333 cal/mol-K
Cv (constant volume heat capacity) = 37.576 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 31.617 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00
1 0.05117 -0.09026 0.01759 0.04393 0.02950 0.03426
2 -0.02103 -0.02377 -0.01737 -0.00428 0.10931 -0.02865
3 -0.09420 0.00165 0.04298 -0.04936 0.01657 -0.01486
4 0.05434 -0.06726 0.04054 0.02588 0.01639 0.01396
5 -0.01521 -0.01329 -0.01363 -0.00166 0.10091 -0.02025
6 -0.08373 0.00766 0.03420 -0.03022 0.00782 0.01868
7 0.08365 -0.05768 0.06298 -0.00498 0.00478 -0.00420
8 -0.02254 -0.02378 -0.02011 0.00037 0.10931 -0.02365
9 -0.09764 0.02670 0.02609 0.00100 -0.00266 0.05043
10 0.02200 -0.05084 0.04100 0.04185 0.01463 0.01148
11 0.00100 0.01255 -0.00102 -0.00095 0.08023 -0.00573
12 -0.05368 -0.00849 0.03344 -0.04528 0.01002 0.02064
13 -0.01221 -0.06107 0.01569 0.07723 0.02767 0.03189
14 0.00981 0.02527 0.00671 -0.00317 0.07005 -0.00136
15 -0.03698 -0.03051 0.04257 -0.08101 0.02191 -0.01512
16 -0.04392 -0.04653 0.01468 0.09393 0.02679 0.03076
17 0.02524 0.04979 0.01877 -0.00266 0.05042 0.01225
18 -0.00834 -0.04664 0.04238 -0.09691 0.02461 -0.01534
19 -0.03968 -0.02033 0.04111 0.07285 0.01172 0.00743
20 0.03168 0.06142 0.02288 0.00030 0.04111 0.02163
21 0.00322 -0.03945 0.03228 -0.07461 0.01449 0.02326
22 -0.00543 -0.00961 0.06689 0.03711 -0.00159 -0.01341
23 0.02296 0.04889 0.01519 0.00264 0.05113 0.01749
24 -0.01333 -0.01727 0.02297 -0.03846 0.00241 0.05971
25 0.02570 -0.02522 0.06663 0.02161 -0.00001 -0.01118
26 0.00742 0.02413 0.00310 0.00197 0.07096 0.00358
27 -0.04214 -0.00169 0.02364 -0.02382 0.00023 0.05810
28 -0.00064 0.01717 0.09411 0.01518 -0.01710 -0.03742
29 0.02936 0.06051 0.01924 0.00572 0.04182 0.02699
30 -0.00185 -0.00964 0.01258 -0.01527 -0.00805 0.09946
31 -0.02774 0.03203 0.09554 0.02782 -0.01917 -0.04042
32 0.04327 0.08274 0.03002 0.00644 0.02402 0.03961
33 0.02392 -0.02296 0.01154 -0.02710 -0.00659 0.10262
34 -0.06192 0.01231 0.06137 0.06954 -0.00101 -0.01210
35 0.04930 0.09052 0.03593 0.00306 0.01781 0.04009
36 0.03560 -0.04676 0.02407 -0.06969 0.00860 0.05388
37 0.02955 0.02514 0.11546 -0.01534 -0.02804 -0.05455
38 0.02126 0.04872 0.01221 0.00757 0.05125 0.02271
39 -0.01717 0.00962 0.00490 0.01550 -0.01818 0.12957
40 -0.06945 -0.00507 0.04167 0.08745 0.01002 0.00502
41 0.04670 0.08533 0.03459 0.00089 0.02197 0.03500
42 0.03106 -0.05434 0.03152 -0.08843 0.01647 0.02528
43 -0.01252 -0.08145 -0.00350 0.09115 0.03874 0.04901
44 0.00374 0.01463 0.00262 -0.00535 0.07858 -0.00937
45 -0.04796 -0.03432 0.04995 -0.09587 0.02906 -0.04327
46 0.05146 -0.01730 0.08589 -0.00518 -0.00995 -0.02674
47 0.00083 0.01465 -0.00270 0.00370 0.07854 0.00040
48 -0.05463 0.01495 0.01669 0.00325 -0.00881 0.08533
7 8 9 10 11 12
P.Frequency 51.55 58.64 85.26 154.49 175.41 277.84
1 0.12576 -0.02836 0.01658 0.02942 0.03420 0.03729
2 -0.00872 0.00337 -0.00099 -0.00067 0.08235 -0.00295
3 -0.12020 0.02532 -0.01479 -0.03076 0.03692 -0.03824
4 0.01351 0.02016 0.00132 -0.00287 -0.01675 -0.03339
5 0.00098 -0.00245 0.00039 -0.00048 0.03315 0.00328
6 -0.01477 -0.02064 -0.00135 -0.00031 -0.02046 0.02882
7 -0.08157 0.09500 -0.01111 0.04628 -0.06802 0.02619
8 0.00966 -0.00860 0.00170 -0.00336 0.07908 -0.00194
9 0.07306 -0.09157 0.01018 -0.04832 -0.08210 -0.02703
10 -0.01320 -0.01191 0.00003 -0.07158 -0.01488 -0.11521
11 -0.00005 0.00116 -0.00004 0.00532 -0.04816 0.01009
12 0.01124 0.01057 -0.00015 0.06613 -0.01511 0.10731
13 -0.06376 -0.06440 0.02826 0.02119 -0.01688 -0.06892
14 0.00391 0.00574 -0.00254 -0.00333 -0.04830 0.00544
15 0.05959 0.06144 -0.02764 -0.01841 -0.01672 0.06518
16 -0.06781 -0.05129 0.00710 0.04569 -0.02088 0.06316
17 0.00456 0.00411 -0.00037 -0.00574 -0.03256 -0.00598
18 0.06308 0.04889 -0.00765 -0.04106 -0.02216 -0.05860
19 -0.01641 0.00666 -0.01861 -0.01271 -0.01775 0.06471
20 0.00054 -0.00050 0.00166 -0.00010 -0.02674 -0.00573
21 0.01525 -0.00532 0.01641 0.01427 -0.01767 -0.05913
22 -0.01450 -0.01100 0.00848 -0.08152 -0.00744 0.09408
23 0.00024 0.00129 -0.00124 0.00720 -0.03753 -0.00814
24 0.01379 0.01104 -0.00829 0.07744 -0.00645 -0.08732
25 -0.00549 -0.00367 -0.00226 -0.12942 -0.01415 0.00020
26 -0.00110 0.00067 -0.00012 0.01108 -0.05441 -0.00004
27 0.00466 0.00367 0.00157 0.12191 -0.01389 0.00023
28 0.00702 -0.02094 0.01886 -0.00206 0.03461 0.03072
29 -0.00096 0.00196 -0.00235 0.00078 -0.00718 -0.00303
30 -0.00388 0.02116 -0.01595 0.00221 0.03835 -0.02733
31 0.02767 0.03686 0.12769 0.03661 0.03707 -0.02918
32 -0.00135 -0.00340 -0.01135 -0.00213 0.05235 0.00185
33 -0.02330 -0.03413 -0.11953 -0.03284 0.03881 0.02826
34 0.05842 0.10172 -0.02976 0.00269 -0.00727 -0.04970
35 -0.00470 -0.00935 0.00223 0.00070 0.00570 0.00528
36 -0.05434 -0.09607 0.02716 0.00165 -0.00719 0.04963
37 0.00795 -0.08369 -0.08353 0.05296 0.07389 -0.02098
38 -0.00210 0.00731 0.00686 -0.00424 -0.04477 0.00197
39 -0.00258 0.07931 0.07961 -0.04778 0.08243 0.01994
40 0.04084 0.08304 -0.08747 0.01453 -0.02127 -0.03263
41 -0.00357 -0.00767 0.00777 -0.00101 0.00091 0.00352
42 -0.03900 -0.07770 0.08192 -0.01167 -0.02038 0.03320
43 -0.11496 -0.11972 0.08153 0.09242 -0.02216 -0.07954
44 0.00798 0.01118 -0.00736 -0.00885 -0.05387 0.00670
45 0.10711 0.11472 -0.07796 -0.08431 -0.02008 0.07580
46 0.01370 0.01108 -0.00564 -0.16130 -0.01033 0.02015
47 -0.00359 -0.00079 0.00033 0.01358 -0.05986 -0.00242
48 -0.01166 -0.00997 0.00427 0.15309 -0.00931 -0.01709
13 14 15 16 17 18
P.Frequency 317.04 339.53 375.99 412.47 445.82 515.42
1 -0.07301 -0.08332 -0.03371 0.00475 0.00647 0.06226
2 -0.01575 -0.00775 0.01492 0.00018 0.00053 -0.03982
3 -0.07478 -0.08338 -0.03627 -0.00547 0.00571 0.06620
4 -0.01181 -0.06524 0.00388 -0.01292 -0.00010 -0.00765
5 0.03532 -0.00008 0.04324 0.00149 -0.00307 -0.07943
6 -0.01534 -0.07076 0.00034 0.01252 0.00136 0.00330
7 0.03978 -0.07742 0.03824 0.00892 -0.00680 -0.07979
8 -0.00830 0.00962 0.01794 -0.00046 0.00369 -0.03646
9 0.04249 -0.07966 0.03739 -0.00692 -0.00853 -0.08152
10 -0.00207 -0.01672 0.00258 -0.01389 -0.00021 0.00072
11 0.06990 0.01062 0.05014 0.00185 0.00736 0.04739
12 -0.00934 -0.02816 -0.00112 0.01350 0.00259 0.01044
13 0.02666 0.01684 -0.02260 0.07125 -0.02675 0.00824
14 0.05121 -0.00876 0.05448 -0.00579 0.03715 0.09367
15 0.02304 0.01454 -0.02872 -0.06645 -0.03439 -0.00447
16 0.02871 0.02421 -0.02479 -0.11557 -0.02743 0.01440
17 -0.00662 -0.02521 0.01429 0.01030 0.05830 0.07777
18 0.02970 0.03080 -0.03190 0.10936 -0.03257 0.00780
19 -0.00663 0.05555 -0.02304 -0.00283 -0.03685 0.00301
20 -0.03868 -0.00080 0.01483 -0.00048 0.03157 0.04690
21 -0.00382 0.05940 -0.02537 0.00202 -0.04072 0.00970
22 -0.03035 0.03502 0.00622 0.10119 0.01337 0.00274
23 -0.01764 0.02477 -0.02869 -0.01036 0.02139 0.02194
24 -0.03053 0.03275 0.01380 -0.09577 0.01141 0.00442
25 -0.02863 0.01897 0.00948 -0.06344 0.01037 0.02253
26 0.03990 0.03232 0.03255 0.00574 0.00827 0.07108
27 -0.03532 0.01474 0.00610 0.05918 0.01131 0.00707
28 0.00363 0.02449 0.01447 0.03981 0.05494 -0.02117
29 0.00563 -0.00452 -0.09639 -0.00521 0.02058 -0.03264
30 0.00380 0.02654 0.02639 -0.03837 0.05547 -0.02068
31 0.01285 0.02026 0.00978 -0.02671 0.05700 -0.02174
32 0.07553 -0.05356 -0.10119 0.00291 -0.11359 0.00926
33 0.00697 0.02770 0.02012 0.02438 0.07254 -0.02373
34 -0.05949 0.06836 0.03539 0.03698 -0.08791 -0.04399
35 -0.14183 0.01170 0.13210 0.00007 -0.13203 -0.05861
36 -0.05020 0.07783 0.01943 -0.03246 -0.08789 -0.04733
37 0.05982 -0.00057 0.02161 -0.01423 0.00356 0.01978
38 -0.04519 0.02134 -0.10716 -0.00122 0.08307 -0.08169
39 0.06755 -0.00230 0.03148 0.01483 -0.00498 0.02882
40 -0.01881 0.06725 -0.01286 0.01533 -0.04951 0.00609
41 -0.11557 0.00691 0.10375 0.00110 -0.10589 -0.02994
42 -0.00795 0.07332 -0.02387 -0.01513 -0.04374 0.00446
43 0.04966 0.03909 -0.02337 0.23333 -0.04261 0.02877
44 0.07638 0.01742 0.05657 -0.01988 0.01757 0.09628
45 0.04722 0.04286 -0.02752 -0.21883 -0.05824 -0.01163
46 -0.05727 0.03646 -0.01199 -0.17695 0.00211 0.01330
47 0.06301 0.01475 0.04995 0.01648 0.01612 0.08313
48 -0.06814 0.03739 -0.02083 0.16454 0.00383 -0.02451
19 20 21 22 23 24
P.Frequency 526.14 597.00 621.70 711.79 721.00 766.09
1 -0.00855 -0.01988 -0.04244 0.02140 0.03775 0.03575
2 -0.00017 0.02798 -0.02558 -0.00206 0.03427 -0.00221
3 0.01690 -0.02334 -0.04193 -0.01905 0.03731 -0.03297
4 0.03700 0.00031 0.00009 -0.06832 -0.01510 -0.11926
5 -0.00885 0.03308 0.00455 0.00603 -0.01114 0.01013
6 -0.03360 -0.00198 -0.00087 0.06363 -0.01741 0.11088
7 -0.01508 0.03447 -0.02333 0.01958 0.01738 0.03470
8 -0.00187 0.02134 0.02640 -0.00237 -0.05932 -0.00413
9 0.00652 0.03358 -0.02713 -0.01857 0.02514 -0.03294
10 0.10025 -0.01658 0.04496 -0.02541 -0.05653 0.06468
11 -0.00592 -0.05873 -0.04505 0.00219 0.00676 -0.00587
12 -0.09279 -0.01247 0.05129 0.02281 -0.06174 -0.06069
13 -0.04534 -0.05001 0.07921 0.05090 0.01836 -0.01070
14 0.01079 -0.06542 -0.02867 -0.00480 -0.02862 0.00115
15 0.04216 -0.04797 0.08720 -0.04668 0.02427 0.01069
16 -0.00202 -0.03082 0.08452 -0.06843 0.03411 0.03800
17 0.00586 0.09023 0.13748 0.00720 0.03296 -0.00323
18 0.00216 -0.04066 0.07564 0.06599 0.03104 -0.03523
19 0.09083 0.03376 -0.02192 0.11797 0.00794 -0.08623
20 -0.00513 0.11026 0.04542 -0.01055 0.02003 0.00761
21 -0.08698 0.02512 -0.02666 -0.11079 0.01037 0.08097
22 0.02694 0.01604 -0.00979 -0.03174 -0.06966 0.05390
23 -0.00129 0.06701 -0.01430 0.00320 0.05679 -0.00522
24 -0.02503 0.01091 -0.00876 0.02730 -0.08059 -0.05026
25 -0.08628 0.02473 -0.00889 0.03851 -0.09905 0.01313
26 0.01241 -0.03496 -0.08766 -0.00450 -0.01788 -0.00075
27 0.08357 0.03038 -0.00148 -0.03983 -0.10248 -0.01130
28 -0.01051 -0.02442 -0.00388 -0.09390 0.00711 -0.04528
29 -0.00134 -0.01353 -0.00441 0.00903 0.03107 0.00406
30 0.00748 -0.02423 -0.00423 0.08821 0.00201 0.04182
31 0.00351 -0.03139 -0.00439 0.02715 -0.00501 0.01396
32 -0.00081 0.00217 -0.01435 -0.00374 -0.08349 -0.00110
33 -0.00527 -0.03362 -0.00336 -0.02532 0.00334 -0.01292
34 -0.06026 -0.07168 -0.03387 -0.01645 0.05001 0.03144
35 0.00077 -0.12792 0.03736 0.00258 0.03472 -0.00256
36 0.04829 -0.06402 -0.03296 0.01808 0.05091 -0.02920
37 0.00778 0.01613 -0.00354 0.02964 0.04587 0.01192
38 -0.00537 -0.06129 -0.01301 -0.00202 0.01252 -0.00097
39 -0.00434 0.02265 -0.00210 -0.02678 0.04832 -0.01136
40 -0.03822 0.04454 -0.04859 -0.01811 0.03602 0.01161
41 0.00092 -0.06706 0.02906 0.00253 0.02560 -0.00099
42 0.03357 0.05338 -0.05447 0.01865 0.03501 -0.01175
43 -0.25624 -0.11083 0.02929 -0.01448 0.03338 -0.10326
44 0.02904 -0.12073 -0.07536 0.00106 -0.01339 0.00973
45 0.24023 -0.10690 0.03894 0.01506 0.03560 0.09882
46 -0.25389 0.09367 -0.00351 0.04665 -0.10493 -0.22131
47 0.02854 -0.09399 -0.08983 -0.00496 -0.01458 0.02002
48 0.23805 0.11258 0.00166 -0.04831 -0.10626 0.21024
25 26 27 28 29 30
P.Frequency 790.96 806.28 815.84 833.48 903.65 926.75
1 -0.02015 0.01233 -0.00631 0.02124 -0.00008 -0.00826
2 -0.00003 -0.00560 -0.04470 0.10650 -0.00114 0.00554
3 0.01802 -0.01199 -0.00079 0.01344 -0.00002 0.00667
4 0.07166 -0.04424 0.02943 -0.06136 -0.00024 0.03201
5 -0.00718 0.00277 -0.00098 0.00136 -0.00026 -0.00319
6 -0.06606 0.04560 0.02419 -0.06849 0.00368 -0.03627
7 -0.02024 0.01256 -0.00525 0.01646 0.00102 -0.00665
8 0.00386 0.00298 0.04088 -0.10415 0.00076 -0.00354
9 0.01863 -0.01314 -0.00803 0.02893 -0.00169 0.00654
10 -0.03577 0.03011 0.02045 -0.03961 -0.01345 -0.06016
11 0.00325 -0.00202 0.00442 -0.00604 0.00169 0.00453
12 0.03648 -0.02214 0.02462 -0.03858 0.01454 0.06640
13 -0.01451 -0.00175 -0.03749 0.01403 0.08894 0.06208
14 0.00398 0.00982 0.07213 -0.01386 -0.00603 0.00305
15 0.01024 -0.00899 -0.04306 0.01272 -0.08441 -0.06180
16 0.01783 -0.00105 -0.01526 0.02330 -0.00369 -0.00807
17 0.00257 0.01260 0.06733 0.05750 -0.00032 0.00213
18 -0.01770 -0.00257 -0.02148 0.02003 0.00179 0.00597
19 -0.02605 0.03180 0.00666 0.00296 -0.03364 -0.01437
20 0.00214 -0.00268 0.00027 0.01297 0.00419 -0.00246
21 0.02470 -0.02798 0.01419 0.00323 0.03217 0.01180
22 0.06894 -0.05888 -0.02602 0.02135 0.03465 -0.02444
23 -0.01047 -0.00765 -0.07323 -0.04352 -0.00278 -0.00318
24 -0.06745 0.04761 -0.02981 0.02550 -0.03409 0.02564
25 -0.00484 -0.01245 -0.06646 0.01041 -0.06444 0.07915
26 -0.00375 -0.01169 -0.08059 0.01543 0.00369 -0.01399
27 -0.00125 -0.00775 -0.06411 0.00842 0.05754 -0.07114
28 -0.10357 0.07247 0.01077 0.01309 -0.00295 0.02238
29 0.00726 -0.01373 -0.03948 -0.06241 0.00040 0.00259
30 0.09939 -0.06029 0.02621 0.02196 0.00448 -0.02441
31 0.02143 -0.02312 0.05011 0.05344 0.00002 -0.00905
32 0.00084 0.01134 0.04422 0.06477 -0.00003 -0.00213
33 -0.01681 0.03510 0.04183 0.04993 -0.00039 -0.00003
34 0.40874 0.56627 -0.07110 -0.04106 0.02848 0.01871
35 -0.03783 -0.05415 -0.01074 -0.01282 -0.00352 0.00053
36 -0.37872 -0.51989 0.13928 -0.01623 -0.02928 -0.00691
37 0.02971 -0.02480 -0.04312 -0.06131 -0.00140 -0.00257
38 -0.00211 0.00209 0.00341 -0.02439 -0.00013 0.00351
39 -0.03266 0.00682 -0.04847 -0.06365 0.00057 0.00915
40 -0.01406 -0.02546 0.07844 -0.01191 0.00234 0.00116
41 0.00157 0.00311 -0.00232 -0.00546 -0.00024 0.00016
42 0.02123 0.04711 0.06921 -0.01352 -0.00048 0.00239
43 0.06825 -0.03932 -0.08076 0.01704 -0.47089 -0.32444
44 -0.00483 0.00697 0.02916 -0.00438 0.04153 0.03609
45 -0.07074 0.01368 -0.10117 0.02938 0.43911 0.30086
46 -0.04797 -0.00420 -0.17270 0.02419 0.35666 -0.45479
47 0.00308 -0.00225 0.00037 0.00655 -0.03280 0.03356
48 0.03118 -0.04422 -0.16666 0.02027 -0.34288 0.43223
31 32 33 34 35 36
P.Frequency 941.60 1060.75 1091.88 1163.91 1236.83 1287.41
1 -0.00193 -0.00328 0.00484 -0.00156 0.00150 -0.00639
2 0.07574 0.00463 -0.03524 0.01390 0.00061 0.00910
3 -0.01015 -0.00384 0.00855 -0.00283 0.00166 -0.00773
4 -0.04830 0.00833 0.02154 -0.00632 -0.01489 0.02140
5 0.00196 -0.00959 -0.00704 -0.00626 -0.00966 0.01344
6 -0.04681 0.00999 0.02354 -0.00609 -0.01492 0.02155
7 0.00160 0.00188 0.01566 -0.00644 0.00908 -0.00361
8 -0.06582 0.00555 0.04992 -0.01282 0.01301 -0.01174
9 0.00744 0.00157 0.01168 -0.00576 0.00841 -0.00258
10 0.06094 -0.02629 -0.12119 0.05499 0.02214 -0.02479
11 -0.01633 -0.01656 -0.02761 0.02293 -0.03389 -0.05029
12 0.05689 -0.02683 -0.12633 0.05619 0.02683 -0.02148
13 -0.02275 0.01571 -0.01808 -0.02511 -0.01914 -0.01860
14 0.11365 0.11888 0.02535 -0.03185 0.03687 0.02766
15 -0.02566 0.00605 -0.02250 -0.02384 -0.02389 -0.02236
16 -0.00597 0.00503 0.03842 0.02599 0.00617 0.00965
17 0.02310 -0.07232 0.09988 0.04705 0.01781 0.01894
18 -0.00951 0.01216 0.03146 0.02325 0.00470 0.00841
19 -0.00925 -0.00536 -0.00076 -0.06013 0.09092 0.04767
20 -0.04560 0.01645 -0.08886 -0.11604 -0.07761 -0.04557
21 -0.00739 -0.00766 0.00816 -0.05241 0.10379 0.05503
22 0.02341 -0.02257 0.01958 -0.05589 0.01861 0.05402
23 -0.07537 0.11461 -0.08575 0.09071 0.04649 0.10940
24 0.02854 -0.03486 0.02877 -0.06819 0.01521 0.04719
25 0.01134 -0.00638 0.01383 0.02184 -0.03257 -0.00692
26 -0.09016 -0.10269 0.02781 0.04899 0.01440 -0.04687
27 0.03164 0.00260 0.01294 0.01879 -0.03645 -0.00374
28 -0.01323 0.01171 0.00433 0.03342 -0.05670 0.04636
29 0.05728 -0.02482 0.01194 -0.04253 0.08069 -0.07469
30 -0.01639 0.01500 0.00342 0.03982 -0.06837 0.05678
31 -0.05583 0.01843 -0.02094 -0.00789 0.05710 -0.04740
32 -0.02965 0.01450 -0.00307 0.01750 -0.02021 0.02206
33 -0.05724 0.01832 -0.02210 -0.01006 0.06258 -0.05237
34 0.05081 -0.00667 0.09985 0.19328 0.04804 0.13231
35 0.01712 0.00136 0.05572 0.10938 0.02488 0.08811
36 0.06070 -0.01068 0.10326 0.20276 0.03740 0.13093
37 0.04147 -0.02300 0.01202 -0.00748 -0.01369 0.00261
38 0.03576 -0.02849 0.02323 0.00052 -0.05969 0.02049
39 0.04021 -0.02195 0.01078 -0.00809 -0.00814 0.00034
40 0.02022 -0.00636 -0.00189 0.02059 -0.04814 -0.04241
41 -0.00072 -0.00275 -0.00056 -0.01299 0.00920 -0.01809
42 0.02117 -0.00600 -0.00239 0.02226 -0.05094 -0.04325
43 -0.01726 0.13027 0.00128 -0.22093 -0.19474 0.03482
44 0.08713 0.22242 0.04996 -0.21288 -0.12419 0.07025
45 -0.07610 0.11154 0.00386 -0.21306 -0.19407 0.02945
46 0.04614 0.26818 0.19765 0.15147 0.02282 -0.29275
47 -0.09033 -0.33657 -0.13226 -0.05164 -0.03000 0.18861
48 -0.01631 0.31900 0.21837 0.16299 0.02470 -0.32357
37 38 39 40 41 42
P.Frequency 1321.04 1343.62 1385.62 1407.02 1440.69 1499.25
1 -0.03944 -0.02405 -0.00780 0.00939 0.00566 -0.02120
2 0.07471 0.03775 0.01219 -0.02136 -0.01125 0.06681
3 -0.04874 -0.02911 -0.00944 0.01196 0.00711 -0.02907
4 0.11441 0.05704 0.01765 -0.01539 0.00921 -0.01322
5 0.00396 0.01093 0.00295 0.03467 0.01781 -0.15911
6 0.12155 0.05978 0.01854 -0.01972 0.00805 0.00134
7 -0.04949 -0.02232 -0.00081 -0.00215 -0.01089 0.03032
8 -0.08166 -0.03936 -0.00163 -0.00588 -0.01740 0.06980
9 -0.04471 -0.01987 -0.00065 -0.00194 -0.01003 0.02645
10 -0.01489 0.00437 -0.04414 0.02994 0.00842 0.01251
11 0.03901 -0.05143 -0.06556 0.03419 0.11695 -0.06647
12 -0.01948 0.00933 -0.04057 0.02847 -0.00220 0.01953
13 -0.00515 0.02523 -0.03899 -0.09415 -0.04296 0.00604
14 0.00565 -0.02750 0.04225 -0.05712 -0.05284 0.02210
15 -0.00582 0.02951 -0.04555 -0.09485 -0.04064 0.00432
16 0.00975 -0.06975 0.08949 0.03962 0.02347 -0.00991
17 -0.01867 0.06894 -0.05374 0.02999 -0.01633 -0.01513
18 0.01196 -0.08069 0.10025 0.03935 0.02648 -0.00885
19 0.04808 -0.03654 -0.06757 0.05373 0.00991 0.03824
20 0.02620 -0.06349 0.03271 -0.00823 0.06688 0.06542
21 0.04827 -0.03275 -0.07493 0.05786 0.00402 0.03438
22 -0.03114 0.00025 -0.01297 -0.07513 0.02371 -0.06458
23 -0.04382 0.02641 0.01687 -0.01478 -0.03335 -0.04933
24 -0.02867 -0.00249 -0.01542 -0.07861 0.02849 -0.06390
25 0.00529 0.01200 0.06664 0.05119 -0.01995 0.01470
26 -0.00141 0.02236 -0.01579 -0.02428 -0.04364 0.05276
27 0.00395 0.01051 0.07182 0.05780 -0.01678 0.00900
28 -0.01056 -0.02144 -0.02728 -0.03455 0.06187 0.02983
29 -0.02859 0.06380 0.05835 -0.03992 0.10470 0.00313
30 -0.00845 -0.02900 -0.03473 -0.03325 0.05612 0.03152
31 0.00107 0.02805 0.02937 0.01973 -0.02068 -0.01221
32 -0.00242 -0.00744 -0.00729 -0.00325 -0.00152 -0.00010
33 0.00145 0.03045 0.03188 0.02123 -0.02183 -0.01288
34 -0.05346 0.16278 0.03768 -0.00095 0.26825 0.16906
35 -0.02522 0.05975 0.01278 0.01189 0.14338 0.09030
36 -0.06024 0.16732 0.03462 -0.00384 0.27234 0.17853
37 0.01167 -0.01345 -0.00982 0.01581 -0.03546 -0.00474
38 0.03289 -0.04713 -0.03773 0.03797 -0.07534 -0.00056
39 0.00957 -0.00945 -0.00644 0.01360 -0.03107 -0.00504
40 -0.01472 0.02146 0.02021 -0.02023 -0.02328 -0.01765
41 0.00711 -0.01297 0.00027 0.00846 -0.03440 -0.01947
42 -0.01555 0.02423 0.02180 -0.02236 -0.02148 -0.01700
43 -0.15860 0.30715 -0.10761 0.26555 0.02934 0.04277
44 -0.14289 0.22741 -0.01793 0.27120 0.01398 0.04546
45 -0.15938 0.30423 -0.11150 0.26024 0.02811 0.03916
46 0.06969 -0.03375 -0.20084 0.00956 0.02739 -0.00240
47 -0.05862 0.06612 0.21128 0.01575 -0.08755 0.07150
48 0.08146 -0.04678 -0.23529 0.00341 0.04243 -0.01269
43 44 45 46 47 48
P.Frequency 1529.14 1558.76 1624.60 3147.35 3265.82 3478.40
1 0.01804 -0.00886 -0.00014 -0.00022 0.00003 0.00004
2 -0.04822 0.03791 -0.01252 0.00208 -0.00034 -0.00019
3 0.02390 -0.01307 0.00112 -0.00045 0.00008 0.00005
4 -0.02002 -0.00013 0.01224 0.00053 -0.00011 -0.00028
5 0.07985 -0.10448 0.05828 -0.00299 0.00173 0.00021
6 -0.02903 0.00996 0.00742 0.00086 -0.00029 -0.00034
7 -0.00382 0.01148 -0.00949 -0.00021 0.00015 0.00013
8 -0.01615 0.03594 -0.02662 0.00022 -0.00085 0.00013
9 -0.00304 0.00918 -0.00785 -0.00022 0.00022 0.00010
10 -0.02833 -0.00235 0.03716 0.00077 0.00133 0.00022
11 0.00198 0.11088 -0.11488 0.00051 -0.00276 0.00128
12 -0.03028 -0.01323 0.05046 0.00079 0.00169 0.00010
13 0.06691 -0.01109 -0.03844 0.02655 -0.00116 -0.00165
14 0.03764 -0.03977 0.01297 -0.06795 0.00256 0.00055
15 0.06763 -0.00815 -0.04207 0.03456 -0.00147 -0.00178
16 -0.05197 0.00786 0.03936 -0.00009 -0.00006 0.00133
17 -0.01208 0.00250 -0.03403 0.00054 -0.00024 -0.00102
18 -0.05413 0.00830 0.04511 -0.00013 -0.00005 0.00155
19 0.02096 -0.03961 -0.02185 0.00026 0.00001 -0.00407
20 0.05869 0.00495 0.07279 -0.00087 0.00021 0.00199
21 0.01647 -0.04247 -0.03020 0.00036 -0.00001 -0.00447
22 -0.04340 0.06910 0.04015 0.00010 -0.00173 -0.00023
23 -0.02505 0.03416 -0.02316 0.00093 0.00026 0.00215
24 -0.04385 0.07010 0.04482 0.00003 -0.00186 -0.00045
25 0.04742 -0.01946 -0.07763 0.00217 0.03037 0.00041
26 -0.02791 -0.05867 0.09747 0.00277 0.07210 0.00011
27 0.05426 -0.01598 -0.09127 0.00193 0.02542 0.00051
28 -0.03796 -0.08330 -0.02498 0.00023 0.00093 0.00402
29 -0.03508 -0.06192 -0.04729 -0.00026 0.00079 -0.00322
30 -0.03725 -0.08300 -0.02212 0.00027 0.00092 0.00458
31 0.01705 0.03002 0.00462 -0.00053 0.00009 -0.00298
32 0.00333 0.00679 0.00659 0.00018 -0.00011 0.00082
33 0.01769 0.03121 0.00422 -0.00058 0.00010 -0.00323
34 0.35696 0.16466 0.18414 0.00441 -0.00084 0.20731
35 0.16712 0.07408 0.09014 -0.02575 0.00027 -0.89265
36 0.35772 0.16909 0.18749 0.00694 -0.00099 0.30763
37 0.01367 0.02656 0.01487 0.00005 -0.00078 -0.00093
38 0.02849 0.04229 0.02927 0.00028 -0.00029 0.00005
39 0.01216 0.02490 0.01319 0.00005 -0.00083 -0.00099
40 -0.01603 0.00087 -0.00580 -0.00105 -0.00012 -0.01034
41 -0.03639 -0.01715 -0.02252 0.00179 -0.00007 0.05572
42 -0.01335 0.00268 -0.00419 -0.00127 -0.00012 -0.01653
43 -0.12319 0.01926 0.05151 -0.32132 0.01406 0.00961
44 -0.12594 -0.01884 0.10409 0.79714 -0.03588 -0.02271
45 -0.11799 0.02409 0.04597 -0.41581 0.01819 0.01265
46 -0.02500 -0.03134 0.13003 -0.01705 -0.35707 0.00204
47 0.03475 -0.06564 -0.07022 -0.03556 -0.83190 -0.00027
48 -0.03171 -0.03288 0.14347 -0.01469 -0.29975 0.00167
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.015 0.196 -0.103
2 -0.000 || 0.173 -0.076 0.090
3 -0.000 || -0.156 0.139 -0.127
4 0.000 || -0.258 -0.029 0.275
5 0.000 || -0.070 -0.201 -0.072
6 0.000 || 0.018 0.069 -0.054
7 51.548 || 0.072 -0.103 -0.086
8 58.645 || 0.131 0.017 -0.033
9 85.262 || 0.039 -0.026 -0.041
10 154.489 || -0.410 -0.072 0.481
11 175.408 || 0.021 -0.356 0.047
12 277.839 || -0.186 -0.029 0.183
13 317.039 || -0.157 0.263 -0.201
14 339.532 || 0.013 0.049 -0.007
15 375.994 || 0.238 0.382 0.220
16 412.465 || 0.372 -0.058 -0.285
17 445.819 || -0.174 -0.208 -0.173
18 515.420 || 0.069 0.211 0.048
19 526.143 || -0.072 -0.008 0.134
20 596.996 || -0.258 -0.517 -0.218
21 621.698 || 0.288 0.013 0.311
22 711.794 || 0.000 -0.005 -0.054
23 721.003 || 0.246 -0.097 0.273
24 766.087 || -0.648 0.041 0.588
25 790.958 || 0.381 -0.065 -0.498
26 806.275 || 0.785 -0.143 -0.954
27 815.835 || 0.546 0.136 0.235
28 833.475 || -0.344 -0.285 -0.299
29 903.655 || 0.165 -0.017 -0.065
30 926.749 || -0.498 0.112 0.319
31 941.598 || -0.484 0.718 -0.647
32 1060.755 || 0.687 -0.632 0.787
33 1091.875 || 1.095 -0.462 1.212
34 1163.914 || 0.296 -1.739 0.497
35 1236.835 || -0.281 1.419 -0.462
36 1287.413 || -1.957 1.131 -2.187
37 1321.038 || 2.625 -1.050 2.882
38 1343.618 || 1.176 1.028 1.146
39 1385.620 || 1.305 -1.289 1.514
40 1407.017 || 0.009 -0.400 0.043
41 1440.687 || 1.274 2.437 1.126
42 1499.246 || 0.898 -1.177 1.069
43 1529.137 || 0.866 0.732 0.838
44 1558.755 || -0.850 -1.779 -0.741
45 1624.602 || -0.653 1.218 -0.817
46 3147.351 || -0.324 -0.000 -0.344
47 3265.823 || 0.219 0.923 0.143
48 3478.401 || 0.557 -1.897 0.783
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.002135 0.049 2.081 0.295
2 -0.000 || 0.001901 0.044 1.853 0.263
3 -0.000 || 0.002592 0.060 2.527 0.359
4 0.000 || 0.006187 0.143 6.032 0.856
5 0.000 || 0.002184 0.050 2.129 0.302
6 0.000 || 0.000348 0.008 0.339 0.048
7 51.548 || 0.001008 0.023 0.983 0.139
8 58.645 || 0.000805 0.019 0.785 0.111
9 85.262 || 0.000170 0.004 0.166 0.024
10 154.489 || 0.017558 0.405 17.117 2.428
11 175.408 || 0.005607 0.129 5.466 0.776
12 277.839 || 0.002985 0.069 2.910 0.413
13 317.039 || 0.005826 0.134 5.679 0.806
14 339.532 || 0.000115 0.003 0.112 0.016
15 375.994 || 0.010878 0.251 10.605 1.504
16 412.465 || 0.009649 0.223 9.406 1.334
17 445.819 || 0.004476 0.103 4.364 0.619
18 515.420 || 0.002233 0.052 2.177 0.309
19 526.143 || 0.001010 0.023 0.985 0.140
20 596.996 || 0.016521 0.381 16.105 2.285
21 621.698 || 0.007789 0.180 7.593 1.077
22 711.794 || 0.000128 0.003 0.125 0.018
23 721.003 || 0.006249 0.144 6.092 0.864
24 766.087 || 0.033294 0.768 32.457 4.605
25 790.958 || 0.017228 0.397 16.795 2.383
26 806.275 || 0.067015 1.546 65.329 9.268
27 815.835 || 0.016098 0.371 15.693 2.226
28 833.475 || 0.012530 0.289 12.214 1.733
29 903.655 || 0.001371 0.032 1.337 0.190
30 926.749 || 0.015687 0.362 15.293 2.170
31 941.598 || 0.050618 1.168 49.344 7.000
32 1060.755 || 0.064601 1.490 62.976 8.934
33 1091.875 || 0.124944 2.883 121.802 17.280
34 1163.914 || 0.145650 3.360 141.987 20.143
35 1236.835 || 0.100011 2.307 97.496 13.831
36 1287.413 || 0.428778 9.892 417.994 59.300
37 1321.038 || 0.706666 16.303 688.893 97.731
38 1343.618 || 0.162725 3.754 158.632 22.505
39 1385.620 || 0.245167 5.656 239.001 33.906
40 1407.017 || 0.007005 0.162 6.829 0.969
41 1440.687 || 0.382783 8.831 373.156 52.939
42 1499.246 || 0.144487 3.333 140.853 19.982
43 1529.137 || 0.086181 1.988 84.014 11.919
44 1558.755 || 0.192276 4.436 187.441 26.592
45 1624.602 || 0.111682 2.577 108.873 15.445
46 3147.351 || 0.009674 0.223 9.431 1.338
47 3265.823 || 0.039841 0.919 38.839 5.510
48 3478.401 || 0.196064 4.523 191.133 27.116
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 22685.8s wall: 22733.0s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 7.000 2.126
3 8.000 1.576
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 6.000 1.635
8 6.000 1.635
9 6.000 1.635
10 7.000 2.126
11 8.000 1.576
12 1.000 1.172
13 8.000 1.576
14 8.000 1.576
15 1.000 1.172
16 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -4.07844856 3.21083595 -4.64640862 1.576
2 -3.39524594 1.18239088 -3.72506371 2.126
3 -4.24537587 -0.87580644 -4.43183846 1.576
4 -1.50496902 1.23480932 -1.71912037 1.635
5 -0.48281585 3.55939110 -0.85152788 1.635
6 1.31641345 3.73899669 1.04416846 1.635
7 2.07224943 1.40175900 2.06901677 1.635
8 1.05997741 -0.96457525 1.22160810 1.635
9 -0.75165730 -1.03110018 -0.69987863 1.635
10 1.81196027 -3.37333284 2.25170333 2.126
11 3.43390679 -3.42065890 3.98249091 1.576
12 4.13074442 -0.31721525 4.41832950 1.172
13 0.87188270 -5.33808189 1.43771011 1.576
14 3.82363096 1.43792387 3.92191646 1.576
15 -1.19428866 5.24868951 -1.76529535 1.172
16 -1.51586814 -2.79955828 -1.34333323 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 63, 0 ) 0
2 ( 63, 0 ) 0
3 ( 63, 0 ) 0
4 ( 19, 0 ) 0
5 ( 41, 0 ) 0
6 ( 63, 0 ) 0
7 ( 31, 0 ) 0
8 ( 19, 0 ) 0
9 ( 30, 0 ) 0
10 ( 62, 0 ) 0
11 ( 57, 0 ) 0
12 ( 37, 0 ) 0
13 ( 63, 0 ) 0
14 ( 69, 0 ) 0
15 ( 61, 0 ) 0
16 ( 58, 0 ) 0
number of -cosmo- surface points = 799
molecular surface = 170.515 angstrom**2
molecular volume = 96.823 angstrom**3
G(cav/disp) = 1.713 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 16
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
Charge : -1
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 407
number of shells: 161
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 18.0 434
N 0.65 49 17.0 434
C 0.70 49 15.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 772
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.24858E-07
Largest S eigenvalue : 8.84775E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
9.25D-07 1.24D-06 1.89D-06 5.44D-06 8.85D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C6H3N2O5 charge=-1 mult=1
Time after variat. SCF: 31807.3
Time prior to 1st pass: 31807.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246710
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -716.1270398068 -1.48D+03 3.54D-07 1.82D-08 31840.6
d= 0,ls=0.0,diis 2 -716.1270398030 3.87D-09 2.72D-07 5.67D-08 31874.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243478
Stack Space remaining (MW): 62.26 62256668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -716.2140319525 -8.70D-02 3.03D-03 1.90D-02 31913.0
d= 0,ls=0.0,diis 2 -716.2171048724 -3.07D-03 4.39D-04 2.63D-02 31951.6
d= 0,ls=0.0,diis 3 -716.2203908987 -3.29D-03 3.87D-04 2.22D-03 31990.0
d= 0,ls=0.0,diis 4 -716.2205765494 -1.86D-04 9.94D-05 1.01D-03 32028.4
d= 0,ls=0.0,diis 5 -716.2206477593 -7.12D-05 5.60D-05 2.07D-04 32067.0
d= 0,ls=0.0,diis 6 -716.2206738165 -2.61D-05 1.58D-05 3.68D-05 32105.5
d= 0,ls=0.0,diis 7 -716.2206791171 -5.30D-06 6.74D-06 1.87D-06 32144.0
d= 0,ls=0.0,diis 8 -716.2206795323 -4.15D-07 1.28D-06 2.06D-07 32182.5
Total DFT energy = -716.220679532327
One electron energy = -2517.648758161849
Coulomb energy = 1116.471322085050
Exchange-Corr. energy = -90.553714010955
Nuclear repulsion energy = 762.904592084972
COSMO energy = 12.605878470455
Numeric. integr. density = 93.999977161992
Total iterative time = 375.1s
COSMO solvation results
-----------------------
gas phase energy = -716.127039802964
sol phase energy = -716.220679532327
(electrostatic) solvation energy = 0.093639729364 ( 58.76 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.919150D+01
MO Center= 1.8D+00, -1.8D+00, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.552700 11 O s 292 0.463225 11 O s
304 -0.058510 11 O s 300 0.047078 11 O s
275 0.036505 10 N s
Vector 2 Occ=2.000000D+00 E=-1.918929D+01
MO Center= 4.6D-01, -2.8D+00, 7.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
330 0.552693 13 O s 331 0.463239 13 O s
343 -0.054887 13 O s 339 0.045487 13 O s
275 0.037006 10 N s
Vector 3 Occ=2.000000D+00 E=-1.918336D+01
MO Center= -2.2D+00, 1.7D+00, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552691 1 O s 2 0.463240 1 O s
14 -0.056542 1 O s 10 0.044466 1 O s
43 0.041216 2 N s 45 0.028919 2 N py
Vector 4 Occ=2.000000D+00 E=-1.918174D+01
MO Center= -2.2D+00, -4.6D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552693 3 O s 60 0.463241 3 O s
72 -0.055677 3 O s 68 0.044974 3 O s
43 0.041216 2 N s 45 -0.028156 2 N py
159 0.025781 6 C s
Vector 5 Occ=2.000000D+00 E=-1.917535D+01
MO Center= 2.0D+00, 7.6D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
359 0.552705 14 O s 360 0.463210 14 O s
368 0.040762 14 O s
Vector 6 Occ=2.000000D+00 E=-1.458260D+01
MO Center= 9.6D-01, -1.8D+00, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.559280 10 N s 263 0.457675 10 N s
271 0.049828 10 N s
Vector 7 Occ=2.000000D+00 E=-1.457530D+01
MO Center= -1.8D+00, 6.3D-01, -2.0D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559274 2 N s 31 0.457691 2 N s
39 0.050900 2 N s
Vector 8 Occ=2.000000D+00 E=-1.027564D+01
MO Center= 1.1D+00, 7.4D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.565284 7 C s 176 0.452818 7 C s
184 0.055627 7 C s 180 0.034234 7 C s
Vector 9 Occ=2.000000D+00 E=-1.025461D+01
MO Center= 5.6D-01, -5.1D-01, 6.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.565213 8 C s 205 0.452554 8 C s
213 0.070625 8 C s 209 0.031741 8 C s
275 -0.026184 10 N s
Vector 10 Occ=2.000000D+00 E=-1.024306D+01
MO Center= -8.0D-01, 6.5D-01, -9.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565173 4 C s 89 0.452523 4 C s
97 0.074914 4 C s 43 -0.035572 2 N s
93 0.031005 4 C s
Vector 11 Occ=2.000000D+00 E=-1.021951D+01
MO Center= -4.0D-01, -5.5D-01, -3.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.565097 9 C s 234 0.452559 9 C s
238 0.044896 9 C s 155 0.026678 6 C s
Vector 12 Occ=2.000000D+00 E=-1.019928D+01
MO Center= -2.6D-01, 1.9D+00, -4.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565168 5 C s 118 0.452834 5 C s
126 0.048869 5 C s 122 0.037711 5 C s
Vector 13 Occ=2.000000D+00 E=-1.014280D+01
MO Center= 7.0D-01, 2.0D+00, 5.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565154 6 C s 147 0.453113 6 C s
151 0.041019 6 C s 155 0.037250 6 C s
242 0.026981 9 C s
Vector 14 Occ=2.000000D+00 E=-1.253255D+00
MO Center= 1.0D+00, -2.1D+00, 1.3D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.387639 10 N s 335 0.275903 13 O s
296 0.256897 11 O s 339 0.167571 13 O s
271 0.160004 10 N s 300 0.150181 11 O s
263 -0.138364 10 N s 331 -0.095007 13 O s
262 -0.091580 10 N s 275 0.091145 10 N s
Vector 15 Occ=2.000000D+00 E=-1.248590D+00
MO Center= -2.0D+00, 6.3D-01, -2.2D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391358 2 N s 6 0.270387 1 O s
64 0.263772 3 O s 10 0.159461 1 O s
68 0.156675 3 O s 39 0.146595 2 N s
31 -0.138985 2 N s 2 -0.092830 1 O s
43 0.093152 2 N s 30 -0.092063 2 N s
Vector 16 Occ=2.000000D+00 E=-1.092457D+00
MO Center= 1.6D+00, -1.8D-01, 1.7D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.421557 14 O s 368 0.289388 14 O s
335 -0.198074 13 O s 296 0.177825 11 O s
339 -0.157022 13 O s 300 0.143417 11 O s
360 -0.143130 14 O s 180 0.133015 7 C s
359 -0.092745 14 O s 242 0.076251 9 C s
Vector 17 Occ=2.000000D+00 E=-1.073779D+00
MO Center= -2.0D+00, 6.1D-01, -2.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.359147 3 O s 6 0.355083 1 O s
68 -0.270660 3 O s 10 0.265952 1 O s
37 0.206942 2 N py 33 0.145104 2 N py
60 0.123169 3 O s 2 -0.121610 1 O s
59 0.079776 3 O s 1 -0.078779 1 O s
Vector 18 Occ=2.000000D+00 E=-1.071111D+00
MO Center= 1.3D+00, -1.3D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.323938 11 O s 335 -0.283544 13 O s
364 -0.278114 14 O s 300 0.249066 11 O s
339 -0.218854 13 O s 368 -0.189276 14 O s
268 0.110577 10 N px 270 0.110582 10 N pz
292 -0.110985 11 O s 331 0.097454 13 O s
Vector 19 Occ=2.000000D+00 E=-9.019957D-01
MO Center= -6.1D-02, 4.2D-02, -6.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.251071 8 C s 93 0.244124 4 C s
238 0.237881 9 C s 122 0.147360 5 C s
180 0.123996 7 C s 205 -0.093767 8 C s
213 0.093835 8 C s 89 -0.090472 4 C s
234 -0.089387 9 C s 242 0.085322 9 C s
Vector 20 Occ=2.000000D+00 E=-8.435975D-01
MO Center= -1.3D-01, -2.5D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.247905 4 C s 209 -0.241107 8 C s
267 -0.158171 10 N s 275 0.142570 10 N s
269 -0.135586 10 N py 296 0.128419 11 O s
335 0.127476 13 O s 43 -0.123546 2 N s
35 0.122727 2 N s 122 0.121132 5 C s
Vector 21 Occ=2.000000D+00 E=-7.854161D-01
MO Center= 1.1D-01, 8.4D-01, 3.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.265786 6 C s 180 0.215520 7 C s
122 0.200967 5 C s 35 -0.139070 2 N s
64 0.108075 3 O s 155 0.106591 6 C s
267 -0.099053 10 N s 147 -0.097309 6 C s
68 0.096346 3 O s 39 -0.091022 2 N s
Vector 22 Occ=2.000000D+00 E=-7.323085D-01
MO Center= -1.8D-01, -2.3D-01, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.327617 9 C s 267 -0.201114 10 N s
35 -0.160723 2 N s 296 0.143666 11 O s
300 0.134534 11 O s 122 -0.127643 5 C s
6 0.126109 1 O s 234 -0.118055 9 C s
242 0.116526 9 C s 10 0.113309 1 O s
Vector 23 Occ=2.000000D+00 E=-6.961034D-01
MO Center= 1.8D-01, 8.0D-01, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.285869 7 C s 122 0.270373 5 C s
35 -0.178103 2 N s 64 0.125374 3 O s
126 0.124299 5 C s 68 0.122370 3 O s
364 0.114673 14 O s 267 0.106017 10 N s
184 -0.103060 7 C s 118 -0.100541 5 C s
Vector 24 Occ=2.000000D+00 E=-6.344424D-01
MO Center= 8.8D-01, -7.1D-01, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.222183 10 N s 335 -0.193710 13 O s
300 -0.189281 11 O s 339 -0.185497 13 O s
209 -0.174815 8 C s 296 -0.155505 11 O s
271 0.119441 10 N s 366 0.117586 14 O py
182 0.115045 7 C py 238 0.114664 9 C s
Vector 25 Occ=2.000000D+00 E=-6.085261D-01
MO Center= -5.5D-01, 4.1D-01, -6.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.205254 6 C s 68 -0.198122 3 O s
35 0.196895 2 N s 64 -0.187282 3 O s
10 -0.164825 1 O s 93 -0.163532 4 C s
6 -0.151797 1 O s 182 0.119136 7 C py
66 0.116931 3 O py 238 0.113380 9 C s
Vector 26 Occ=2.000000D+00 E=-5.885112D-01
MO Center= -1.6D-02, -4.6D-01, 2.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.169940 11 O s 296 0.152114 11 O s
10 0.137576 1 O s 269 0.127979 10 N py
6 0.120760 1 O s 68 0.115811 3 O s
211 -0.111106 8 C py 151 0.109749 6 C s
8 0.109187 1 O py 66 -0.105570 3 O py
Vector 27 Occ=2.000000D+00 E=-5.626237D-01
MO Center= 7.4D-02, 8.6D-01, -3.9D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.173022 1 O s 6 0.157152 1 O s
151 0.149517 6 C s 366 -0.129579 14 O py
367 0.129042 14 O pz 8 0.121254 1 O py
365 0.109984 14 O px 95 -0.108257 4 C py
37 -0.102379 2 N py 122 -0.099227 5 C s
Vector 28 Occ=2.000000D+00 E=-5.610986D-01
MO Center= 8.5D-01, -1.8D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.235955 10 N px 270 -0.222392 10 N pz
264 0.154312 10 N px 272 0.147643 10 N px
266 -0.145426 10 N pz 274 -0.139298 10 N pz
336 0.129376 13 O px 297 0.124563 11 O px
338 -0.121478 13 O pz 299 -0.116293 11 O pz
Vector 29 Occ=2.000000D+00 E=-5.547423D-01
MO Center= -1.7D+00, 5.0D-01, -1.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.238034 2 N px 38 -0.223792 2 N pz
32 0.155756 2 N px 40 0.149209 2 N px
34 -0.146435 2 N pz 42 -0.140247 2 N pz
7 0.130394 1 O px 65 0.127853 3 O px
9 -0.122087 1 O pz 67 -0.120646 3 O pz
Vector 30 Occ=2.000000D+00 E=-5.535035D-01
MO Center= 1.2D-01, -1.5D+00, 2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 0.241853 13 O s 335 0.200107 13 O s
337 -0.178762 13 O py 269 0.168005 10 N py
68 -0.141642 3 O s 130 0.129612 5 C s
300 -0.125472 11 O s 333 -0.125761 13 O py
64 -0.123177 3 O s 341 -0.120172 13 O py
Vector 31 Occ=2.000000D+00 E=-5.394250D-01
MO Center= -7.1D-01, -3.7D-01, -7.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.194964 3 O s 37 0.190028 2 N py
10 -0.159611 1 O s 66 -0.156571 3 O py
64 0.154937 3 O s 300 -0.147543 11 O s
33 0.124278 2 N py 296 -0.124454 11 O s
6 -0.122634 1 O s 62 -0.110639 3 O py
Vector 32 Occ=2.000000D+00 E=-5.282932D-01
MO Center= -3.0D-01, 5.1D-01, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.180949 4 C s 124 -0.136774 5 C py
389 -0.134231 15 H s 240 0.124625 9 C py
122 -0.109378 5 C s 209 -0.109002 8 C s
8 -0.102000 1 O py 37 0.098290 2 N py
120 -0.097964 5 C py 388 -0.094593 15 H s
Vector 33 Occ=2.000000D+00 E=-5.008713D-01
MO Center= 2.6D-01, 1.1D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 0.132129 14 O s 241 0.128997 9 C pz
239 0.124472 9 C px 366 0.122605 14 O py
364 0.114870 14 O s 182 0.112463 7 C py
209 0.104499 8 C s 399 -0.103357 16 H s
95 0.100005 4 C py 130 -0.096989 5 C s
Vector 34 Occ=2.000000D+00 E=-4.419838D-01
MO Center= -7.7D-02, 4.1D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.194045 9 C py 95 0.182649 4 C py
399 0.139180 16 H s 236 -0.137525 9 C py
124 -0.127790 5 C py 180 0.126747 7 C s
91 0.125937 4 C py 398 0.118457 16 H s
244 -0.113409 9 C py 123 -0.101520 5 C px
Vector 35 Occ=2.000000D+00 E=-4.322064D-01
MO Center= 1.3D+00, 5.6D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.208317 14 O px 367 -0.196104 14 O pz
369 0.185679 14 O px 371 -0.174668 14 O pz
181 0.153829 7 C px 183 -0.145662 7 C pz
361 0.142258 14 O px 363 -0.133885 14 O pz
177 0.099739 7 C px 179 -0.094528 7 C pz
Vector 36 Occ=2.000000D+00 E=-4.118071D-01
MO Center= 9.6D-01, 8.4D-01, 9.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 0.194102 14 O py 370 0.161503 14 O py
368 0.156956 14 O s 365 0.150943 14 O px
367 0.140962 14 O pz 362 0.135828 14 O py
130 -0.126122 5 C s 369 0.124573 14 O px
371 0.116174 14 O pz 124 0.106923 5 C py
Vector 37 Occ=2.000000D+00 E=-3.947582D-01
MO Center= 4.4D-01, 7.8D-01, 3.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.154561 11 O py 302 0.150295 11 O py
389 0.149856 15 H s 124 0.147448 5 C py
182 0.135962 7 C py 366 -0.119688 14 O py
240 0.112226 9 C py 388 0.111199 15 H s
154 0.110239 6 C pz 125 -0.109416 5 C pz
Vector 38 Occ=2.000000D+00 E=-3.708689D-01
MO Center= 2.8D-01, 2.6D-01, 2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 -0.152189 14 O px 367 0.143994 14 O pz
94 0.139653 4 C px 369 -0.139717 14 O px
239 0.134056 9 C px 371 0.132166 14 O pz
96 -0.131304 4 C pz 241 -0.126040 9 C pz
361 -0.104185 14 O px 363 0.098566 14 O pz
Vector 39 Occ=2.000000D+00 E=-3.531219D-01
MO Center= 4.8D-02, -1.0D+00, 1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.192323 11 O py 302 0.183067 11 O py
337 0.176902 13 O py 341 0.151345 13 O py
294 0.135011 11 O py 338 -0.128702 13 O pz
342 -0.125949 13 O pz 333 0.124495 13 O py
67 0.121611 3 O pz 9 0.112777 1 O pz
Vector 40 Occ=2.000000D+00 E=-3.478762D-01
MO Center= 1.1D+00, -2.1D+00, 1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.224934 11 O px 336 -0.221935 13 O px
299 -0.211568 11 O pz 301 0.208155 11 O px
338 0.207789 13 O pz 340 -0.202265 13 O px
303 -0.195717 11 O pz 342 0.189301 13 O pz
293 0.154648 11 O px 332 -0.152418 13 O px
Vector 41 Occ=2.000000D+00 E=-3.431375D-01
MO Center= -1.1D+00, -3.5D-01, -1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.169144 3 O pz 9 0.160904 1 O pz
65 0.156542 3 O px 71 0.156964 3 O pz
7 0.153335 1 O px 13 0.145808 1 O pz
69 0.144018 3 O px 11 0.140678 1 O px
337 -0.137043 13 O py 341 -0.125753 13 O py
Vector 42 Occ=2.000000D+00 E=-3.429275D-01
MO Center= -2.2D+00, 6.0D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -0.232006 3 O px 7 0.227010 1 O px
67 0.218445 3 O pz 9 -0.212485 1 O pz
69 -0.212864 3 O px 11 0.208052 1 O px
71 0.200371 3 O pz 13 -0.194725 1 O pz
61 -0.159523 3 O px 3 0.156036 1 O px
Vector 43 Occ=2.000000D+00 E=-3.275967D-01
MO Center= 9.5D-01, -1.6D+00, 1.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.308604 11 O py 302 0.300816 11 O py
294 0.214204 11 O py 338 0.195746 13 O pz
336 0.177247 13 O px 342 0.177962 13 O pz
340 0.159444 13 O px 334 0.136542 13 O pz
366 0.130390 14 O py 332 0.123933 13 O px
Vector 44 Occ=2.000000D+00 E=-3.202696D-01
MO Center= -1.9D+00, 5.0D-01, -2.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.263561 6 C s 130 0.240999 5 C s
8 -0.207944 1 O py 188 -0.206518 7 C s
66 -0.203723 3 O py 101 0.202318 4 C s
133 0.200420 5 C pz 131 0.197084 5 C px
12 -0.183364 1 O py 67 0.181863 3 O pz
Vector 45 Occ=2.000000D+00 E=-2.848307D-01
MO Center= 1.6D-01, 3.6D-01, 1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.178688 8 C px 212 -0.167874 8 C pz
123 -0.153713 5 C px 214 0.148098 8 C px
125 0.144684 5 C pz 216 -0.140283 8 C pz
127 -0.122134 5 C px 129 0.115764 5 C pz
206 0.116096 8 C px 208 -0.109111 8 C pz
Vector 46 Occ=2.000000D+00 E=-2.541539D-01
MO Center= 3.6D-01, 8.2D-01, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 0.142660 14 O px 369 0.140992 14 O px
152 -0.138941 6 C px 367 -0.134679 14 O pz
371 -0.133098 14 O pz 154 0.130884 6 C pz
156 -0.129577 6 C px 94 0.128915 4 C px
158 0.121728 6 C pz 96 -0.121031 4 C pz
Vector 47 Occ=2.000000D+00 E=-2.172836D-01
MO Center= 7.6D-01, 2.1D+00, 6.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 0.345651 6 C py 153 0.259290 6 C py
155 0.231269 6 C s 159 0.205157 6 C s
151 0.195171 6 C s 149 0.186598 6 C py
156 0.153772 6 C px 158 0.130493 6 C pz
184 0.127444 7 C s 126 0.120277 5 C s
Vector 48 Occ=0.000000D+00 E=-1.242156D-01
MO Center= 2.1D-01, -1.1D+00, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.237987 10 N px 274 -0.223268 10 N pz
268 0.209815 10 N px 270 -0.197169 10 N pz
301 -0.160789 11 O px 340 -0.160671 13 O px
303 0.151186 11 O pz 342 0.150959 13 O pz
297 -0.142899 11 O px 336 -0.141865 13 O px
Vector 49 Occ=0.000000D+00 E=-1.106844D-01
MO Center= -8.1D-01, 4.7D-01, -9.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.234300 2 N px 42 -0.220265 2 N pz
36 0.202929 2 N px 38 -0.190807 2 N pz
69 -0.156420 3 O px 11 -0.151657 1 O px
185 0.151880 7 C px 71 0.146929 3 O pz
187 -0.143410 7 C pz 13 0.142680 1 O pz
Vector 50 Occ=0.000000D+00 E=-1.266581D-02
MO Center= 3.2D-01, 4.9D-01, 3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -0.373454 8 C px 160 0.371274 6 C px
162 -0.352393 6 C pz 220 0.353237 8 C pz
247 0.341903 9 C px 249 -0.312596 9 C pz
131 -0.279002 5 C px 133 0.263679 5 C pz
156 0.244712 6 C px 214 -0.240938 8 C px
Vector 51 Occ=0.000000D+00 E=-2.776781D-03
MO Center= -2.9D-01, -3.7D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 2.934011 16 H s 248 2.062032 9 C py
391 1.840689 15 H s 275 -1.809276 10 N s
43 -1.731700 2 N s 219 -1.727050 8 C py
104 -1.396153 4 C pz 102 -1.315715 4 C px
247 1.245847 9 C px 249 1.131352 9 C pz
Vector 52 Occ=0.000000D+00 E= 9.769583D-04
MO Center= -1.0D-01, 6.0D-01, -1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.614081 4 C px 104 -0.553296 4 C pz
131 -0.330133 5 C px 133 0.299850 5 C pz
185 0.293314 7 C px 98 0.291162 4 C px
247 -0.283677 9 C px 187 -0.277315 7 C pz
100 -0.272784 4 C pz 44 -0.259912 2 N px
Vector 53 Occ=0.000000D+00 E= 1.169533D-02
MO Center= 6.3D-01, 1.1D+00, 5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 3.657530 15 H s 132 -2.469520 5 C py
133 2.222061 5 C pz 131 1.875810 5 C px
323 -1.796349 12 H s 159 -1.673761 6 C s
248 -1.579225 9 C py 104 -1.415306 4 C pz
219 1.391441 8 C py 191 1.336026 7 C pz
Vector 54 Occ=0.000000D+00 E= 1.988145D-02
MO Center= -8.9D-03, 7.4D-02, -1.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.535728 16 H s 159 3.978016 6 C s
130 -3.625844 5 C s 248 3.469162 9 C py
391 -3.458884 15 H s 133 -3.424577 5 C pz
131 -3.107361 5 C px 101 -3.043310 4 C s
188 2.924844 7 C s 190 2.602136 7 C py
Vector 55 Occ=0.000000D+00 E= 4.078840D-02
MO Center= -3.8D-01, 4.8D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.882681 2 N s 275 4.131652 10 N s
104 3.591380 4 C pz 102 3.337930 4 C px
130 -3.313477 5 C s 101 -2.867468 4 C s
401 2.189734 16 H s 343 -2.153006 13 O s
246 -1.927426 9 C s 161 1.748648 6 C py
Vector 56 Occ=0.000000D+00 E= 4.663085D-02
MO Center= 3.0D-01, -3.4D-01, 3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.058346 10 N s 219 3.982951 8 C py
159 -3.735902 6 C s 220 -2.729844 8 C pz
188 -2.449000 7 C s 323 2.338652 12 H s
218 -2.204513 8 C px 72 -2.162717 3 O s
103 2.076820 4 C py 132 1.755865 5 C py
Vector 57 Occ=0.000000D+00 E= 5.324038D-02
MO Center= 1.0D+00, 1.1D+00, 9.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.527077 5 C s 159 -5.122016 6 C s
101 3.848975 4 C s 103 3.220186 4 C py
188 -3.103055 7 C s 162 2.736927 6 C pz
160 2.570185 6 C px 131 2.555243 5 C px
133 2.562826 5 C pz 190 -2.547185 7 C py
Vector 58 Occ=0.000000D+00 E= 5.549970D-02
MO Center= 6.1D-02, 5.7D-01, 9.1D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.370028 9 C px 249 -0.347937 9 C pz
191 -0.331647 7 C pz 189 0.324572 7 C px
131 0.231411 5 C px 133 -0.202735 5 C pz
243 -0.155763 9 C px 245 0.150343 9 C pz
127 -0.131435 5 C px 129 0.125436 5 C pz
Vector 59 Occ=0.000000D+00 E= 8.146606D-02
MO Center= 1.7D-01, 5.5D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.836441 5 C s 162 1.784619 6 C pz
101 1.440729 4 C s 159 -1.277134 6 C s
249 -1.096062 9 C pz 131 1.063647 5 C px
190 -0.906340 7 C py 188 -0.866436 7 C s
401 -0.774939 16 H s 103 0.694613 4 C py
Vector 60 Occ=0.000000D+00 E= 8.151219D-02
MO Center= 4.2D-02, 4.6D-01, -4.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.707858 5 C s 101 6.844094 4 C s
159 -6.048597 6 C s 160 4.594153 6 C px
162 4.581056 6 C pz 190 -4.345399 7 C py
188 -4.082282 7 C s 401 -3.656581 16 H s
133 3.360822 5 C pz 103 3.263793 4 C py
Vector 61 Occ=0.000000D+00 E= 8.523531D-02
MO Center= 1.2D-01, 7.1D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 0.833109 8 C pz 102 0.725667 4 C px
133 -0.652294 5 C pz 218 -0.631066 8 C px
191 0.623464 7 C pz 162 -0.544693 6 C pz
43 0.519455 2 N s 130 -0.411777 5 C s
189 -0.375821 7 C px 278 -0.368439 10 N pz
Vector 62 Occ=0.000000D+00 E= 8.598515D-02
MO Center= 1.9D-01, 9.3D-01, 2.5D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.672574 2 N s 130 -5.774524 5 C s
159 4.851494 6 C s 14 -4.239388 1 O s
101 -4.080347 4 C s 188 3.949773 7 C s
104 3.650693 4 C pz 102 3.136034 4 C px
131 -3.017855 5 C px 132 -2.934473 5 C py
Vector 63 Occ=0.000000D+00 E= 9.597441D-02
MO Center= -2.7D-01, -6.9D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.944604 6 C s 43 8.661556 2 N s
275 -6.912605 10 N s 133 -5.719211 5 C pz
103 -5.675865 4 C py 130 -5.643383 5 C s
104 5.555323 4 C pz 101 -5.487620 4 C s
131 -5.436033 5 C px 188 5.309720 7 C s
Vector 64 Occ=0.000000D+00 E= 1.066916D-01
MO Center= -6.4D-01, -2.1D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 4.913628 16 H s 248 4.812005 9 C py
14 2.646414 1 O s 45 -2.340642 2 N py
246 -2.302942 9 C s 391 2.265596 15 H s
247 2.040410 9 C px 72 -2.020698 3 O s
219 -2.012167 8 C py 43 -1.880806 2 N s
Vector 65 Occ=0.000000D+00 E= 1.163833D-01
MO Center= 4.8D-02, 3.5D-01, 2.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.507237 6 C s 130 10.126610 5 C s
188 -8.989230 7 C s 101 8.700232 4 C s
133 7.702863 5 C pz 131 7.336428 5 C px
190 -7.215701 7 C py 162 7.056886 6 C pz
160 6.516430 6 C px 43 -3.726659 2 N s
Vector 66 Occ=0.000000D+00 E= 1.258762D-01
MO Center= -1.6D-01, 6.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.363414 4 C px 104 -2.229792 4 C pz
218 -2.000574 8 C px 131 -1.979074 5 C px
133 1.893991 5 C pz 220 1.851455 8 C pz
189 1.656887 7 C px 191 -1.547712 7 C pz
44 -0.536952 2 N px 46 0.511200 2 N pz
Vector 67 Occ=0.000000D+00 E= 1.277418D-01
MO Center= -3.7D-01, 1.8D+00, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.465834 5 C py 391 -6.863560 15 H s
130 6.330846 5 C s 162 4.187932 6 C pz
160 3.706950 6 C px 159 -3.577935 6 C s
101 3.450652 4 C s 161 -2.859564 6 C py
188 -2.664646 7 C s 275 2.658911 10 N s
Vector 68 Occ=0.000000D+00 E= 1.304144D-01
MO Center= 1.4D-01, 6.4D-01, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.126675 6 C px 247 1.762992 9 C px
162 -1.739375 6 C pz 249 -1.741321 9 C pz
191 1.272205 7 C pz 189 -1.208458 7 C px
102 -1.189699 4 C px 133 1.089035 5 C pz
104 1.000085 4 C pz 218 -0.755732 8 C px
Vector 69 Occ=0.000000D+00 E= 1.319718D-01
MO Center= 4.9D-01, 6.9D-01, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.917336 6 C s 133 -8.594657 5 C pz
275 -8.542265 10 N s 130 -8.004161 5 C s
131 -7.838572 5 C px 188 7.672258 7 C s
391 -7.255587 15 H s 304 6.692943 11 O s
101 -6.464488 4 C s 103 -6.456581 4 C py
Vector 70 Occ=0.000000D+00 E= 1.364471D-01
MO Center= 2.3D-01, -5.1D-01, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.929132 10 N s 159 -9.928686 6 C s
219 8.727388 8 C py 130 8.042055 5 C s
248 -7.729827 9 C py 401 -7.400826 16 H s
101 6.968211 4 C s 190 -6.681904 7 C py
133 6.625624 5 C pz 131 6.198812 5 C px
Vector 71 Occ=0.000000D+00 E= 1.448007D-01
MO Center= 2.4D-01, 6.3D-01, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.950189 2 N s 275 7.750068 10 N s
131 -6.010528 5 C px 219 5.874220 8 C py
130 -5.032025 5 C s 102 4.814766 4 C px
14 -4.301394 1 O s 188 4.168875 7 C s
101 -4.112133 4 C s 391 -3.859313 15 H s
Vector 72 Occ=0.000000D+00 E= 1.448823D-01
MO Center= 2.4D-01, 5.0D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.763788 2 N s 275 5.718328 10 N s
133 -5.323686 5 C pz 219 4.770525 8 C py
104 4.668192 4 C pz 191 -4.215908 7 C pz
130 -3.572147 5 C s 160 -3.421098 6 C px
218 -3.431632 8 C px 249 -3.135174 9 C pz
Vector 73 Occ=0.000000D+00 E= 1.535478D-01
MO Center= -2.8D-01, -2.9D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.864105 2 N s 104 8.684636 4 C pz
102 8.003006 4 C px 401 -6.610551 16 H s
248 -5.478269 9 C py 72 -5.189399 3 O s
247 -4.618513 9 C px 249 -4.404626 9 C pz
133 -4.149051 5 C pz 131 -4.040280 5 C px
Vector 74 Occ=0.000000D+00 E= 1.599543D-01
MO Center= -6.1D-02, 2.5D-01, -1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.882346 6 C s 133 -7.268490 5 C pz
188 7.130645 7 C s 131 -7.025788 5 C px
130 -5.906997 5 C s 104 5.633813 4 C pz
102 5.206271 4 C px 103 -5.144016 4 C py
218 5.102725 8 C px 220 5.077786 8 C pz
Vector 75 Occ=0.000000D+00 E= 1.609197D-01
MO Center= -6.5D-02, 1.8D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -4.026581 4 C pz 102 3.934946 4 C px
220 -3.761279 8 C pz 218 3.593667 8 C px
249 3.147287 9 C pz 247 -3.033293 9 C px
133 2.632198 5 C pz 189 -2.411872 7 C px
131 -2.329253 5 C px 191 2.182844 7 C pz
Vector 76 Occ=0.000000D+00 E= 1.675019D-01
MO Center= 2.7D-02, -4.3D-01, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 7.833718 2 N py 72 6.907931 3 O s
103 -6.185422 4 C py 130 -5.164511 5 C s
188 4.560642 7 C s 14 -4.537441 1 O s
43 -4.328719 2 N s 159 3.947136 6 C s
162 -3.248002 6 C pz 160 -3.049734 6 C px
Vector 77 Occ=0.000000D+00 E= 1.701487D-01
MO Center= 3.9D-01, 7.7D-02, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.971211 10 N s 130 -8.940805 5 C s
190 7.292164 7 C py 43 6.985168 2 N s
304 -6.750035 11 O s 103 -6.652806 4 C py
101 -5.122633 4 C s 248 4.787374 9 C py
14 -4.690134 1 O s 162 -4.579880 6 C pz
Vector 78 Occ=0.000000D+00 E= 1.750046D-01
MO Center= -6.0D-01, 1.2D-01, -6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.918858 5 C s 101 7.343220 4 C s
159 -6.449298 6 C s 188 -6.443703 7 C s
131 6.016723 5 C px 133 6.046125 5 C pz
343 5.353978 13 O s 304 -5.094772 11 O s
161 -4.882205 6 C py 278 4.775187 10 N pz
Vector 79 Occ=0.000000D+00 E= 1.805783D-01
MO Center= 1.6D-02, 1.1D+00, -9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -3.623484 5 C px 160 3.494752 6 C px
133 3.438187 5 C pz 102 3.342245 4 C px
162 -3.258048 6 C pz 247 -3.236093 9 C px
104 -3.209240 4 C pz 249 3.038309 9 C pz
218 3.017743 8 C px 189 -2.986623 7 C px
Vector 80 Occ=0.000000D+00 E= 1.905973D-01
MO Center= 2.2D-01, 2.0D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.699564 6 C s 130 14.468914 5 C s
162 11.430453 6 C pz 188 -11.310158 7 C s
101 11.212462 4 C s 160 10.185170 6 C px
131 9.358782 5 C px 133 9.104928 5 C pz
43 -8.864193 2 N s 132 8.685436 5 C py
Vector 81 Occ=0.000000D+00 E= 2.008855D-01
MO Center= 7.6D-01, -1.7D-01, 8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.993499 6 C s 275 -19.857087 10 N s
219 -15.831481 8 C py 130 -12.740361 5 C s
103 -11.833496 4 C py 188 11.541218 7 C s
101 -11.046021 4 C s 133 -10.300798 5 C pz
131 -10.021018 5 C px 190 9.621566 7 C py
Vector 82 Occ=0.000000D+00 E= 2.013563D-01
MO Center= -5.5D-01, 5.6D-01, -6.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.426370 2 N s 104 13.183350 4 C pz
102 12.441684 4 C px 188 -11.298557 7 C s
130 10.162070 5 C s 159 -9.870522 6 C s
275 -9.810165 10 N s 219 -7.814829 8 C py
101 6.883957 4 C s 162 6.773995 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.074379D-01
MO Center= -2.1D-01, -3.1D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.849565 11 O px 307 -0.799131 11 O pz
15 -0.758567 1 O px 17 0.712783 1 O pz
189 -0.607727 7 C px 191 0.592920 7 C pz
131 0.588808 5 C px 133 -0.490105 5 C pz
344 -0.490884 13 O px 73 0.473616 3 O px
Vector 84 Occ=0.000000D+00 E= 2.207781D-01
MO Center= -7.7D-02, -1.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.709014 2 N s 130 -5.449167 5 C s
275 5.425850 10 N s 190 5.139254 7 C py
101 -4.587513 4 C s 304 -3.619031 11 O s
277 3.322437 10 N py 248 -2.906826 9 C py
14 -2.875402 1 O s 97 -2.802641 4 C s
Vector 85 Occ=0.000000D+00 E= 2.209291D-01
MO Center= -4.1D-01, -6.4D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 3.808869 4 C px 104 -3.145108 4 C pz
218 -3.128224 8 C px 220 2.810935 8 C pz
131 -1.694314 5 C px 133 1.645012 5 C pz
189 1.348984 7 C px 43 1.335561 2 N s
191 -1.218871 7 C pz 276 1.216625 10 N px
Vector 86 Occ=0.000000D+00 E= 2.270971D-01
MO Center= 5.3D-01, 1.2D+00, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 50.769044 5 C s 159 -47.617091 6 C s
188 -42.160974 7 C s 101 38.103151 4 C s
162 32.901459 6 C pz 131 31.254278 5 C px
133 30.985707 5 C pz 160 29.285810 6 C px
132 23.722431 5 C py 190 -22.773844 7 C py
Vector 87 Occ=0.000000D+00 E= 2.301139D-01
MO Center= 4.7D-01, -8.2D-02, 5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -13.235808 10 N s 159 12.206434 6 C s
188 8.499265 7 C s 132 -8.368560 5 C py
131 -7.984009 5 C px 130 -7.752733 5 C s
133 -7.707975 5 C pz 101 -6.869796 4 C s
161 5.252312 6 C py 162 -4.951997 6 C pz
Vector 88 Occ=0.000000D+00 E= 2.430834D-01
MO Center= -2.7D-02, 5.0D-02, -3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.798783 5 C s 159 -15.950548 6 C s
101 15.108401 4 C s 188 -13.826331 7 C s
162 13.577787 6 C pz 160 12.116658 6 C px
131 10.474839 5 C px 133 10.223193 5 C pz
132 9.746156 5 C py 190 -9.591731 7 C py
Vector 89 Occ=0.000000D+00 E= 2.514022D-01
MO Center= -2.5D-01, -6.1D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.991474 7 C px 191 -2.731998 7 C pz
160 -2.059352 6 C px 162 1.928735 6 C pz
218 -1.211167 8 C px 247 -1.185175 9 C px
220 1.145481 8 C pz 131 1.128134 5 C px
73 1.047266 3 O px 249 1.023751 9 C pz
Vector 90 Occ=0.000000D+00 E= 2.546745D-01
MO Center= 1.5D-01, -2.3D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.914839 2 N s 191 -6.791034 7 C pz
101 -6.521437 4 C s 130 -6.445162 5 C s
189 -6.125602 7 C px 133 -5.295165 5 C pz
131 -4.882376 5 C px 159 3.867763 6 C s
372 3.523145 14 O s 246 -3.211148 9 C s
Vector 91 Occ=0.000000D+00 E= 2.601278D-01
MO Center= -2.8D-01, -6.1D-02, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.567840 6 C s 130 16.977869 5 C s
188 -13.410614 7 C s 101 12.959088 4 C s
131 12.102674 5 C px 133 11.862779 5 C pz
132 10.674906 5 C py 162 10.062798 6 C pz
160 8.822748 6 C px 103 8.503519 4 C py
Vector 92 Occ=0.000000D+00 E= 2.659417D-01
MO Center= 3.0D-01, 3.6D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.403405 2 N s 133 6.095643 5 C pz
159 -5.791845 6 C s 131 5.528952 5 C px
391 5.069083 15 H s 188 -4.698411 7 C s
191 4.095065 7 C pz 189 3.941194 7 C px
401 3.944372 16 H s 248 3.801029 9 C py
Vector 93 Occ=0.000000D+00 E= 2.714587D-01
MO Center= 4.7D-01, 1.6D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.482740 5 C s 159 -13.373832 6 C s
101 11.878721 4 C s 188 -10.036689 7 C s
162 9.281365 6 C pz 132 8.431041 5 C py
160 8.316197 6 C px 190 -8.335028 7 C py
103 7.404022 4 C py 131 6.578241 5 C px
Vector 94 Occ=0.000000D+00 E= 2.763853D-01
MO Center= 1.2D-01, 1.7D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.315681 5 C s 159 -7.114604 6 C s
101 5.818180 4 C s 131 5.515304 5 C px
188 -5.353748 7 C s 133 4.758501 5 C pz
160 4.225296 6 C px 190 -4.017537 7 C py
162 3.975723 6 C pz 247 -3.125039 9 C px
Vector 95 Occ=0.000000D+00 E= 2.764476D-01
MO Center= 1.2D-01, 6.1D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.557409 5 C s 159 -28.916119 6 C s
101 23.564114 4 C s 188 -21.804670 7 C s
133 21.432766 5 C pz 131 20.537138 5 C px
162 17.477569 6 C pz 190 -16.925184 7 C py
160 15.565411 6 C px 103 11.276866 4 C py
Vector 96 Occ=0.000000D+00 E= 2.797139D-01
MO Center= -2.2D-01, 4.9D-01, -2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.083486 5 C s 159 -12.704111 6 C s
103 11.837082 4 C py 45 -11.673075 2 N py
188 -10.587593 7 C s 101 9.136097 4 C s
133 7.553107 5 C pz 14 7.300692 1 O s
131 7.040131 5 C px 162 6.640770 6 C pz
Vector 97 Occ=0.000000D+00 E= 2.904870D-01
MO Center= 4.7D-01, 8.1D-01, 4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.353985 10 N py 343 5.098060 13 O s
391 4.885848 15 H s 133 4.824641 5 C pz
132 -4.709226 5 C py 131 4.134575 5 C px
248 -3.848268 9 C py 275 -3.732423 10 N s
401 -3.737991 16 H s 213 -3.445908 8 C s
Vector 98 Occ=0.000000D+00 E= 2.944150D-01
MO Center= 2.8D-01, -1.3D+00, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.900074 8 C px 220 -6.510961 8 C pz
276 -5.737961 10 N px 278 5.391110 10 N pz
189 -3.481584 7 C px 191 3.303085 7 C pz
44 3.114194 2 N px 46 -2.903665 2 N pz
102 -2.541625 4 C px 104 2.355883 4 C pz
Vector 99 Occ=0.000000D+00 E= 3.094060D-01
MO Center= 3.7D-01, -8.0D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
372 5.383188 14 O s 275 5.238165 10 N s
132 -5.064985 5 C py 322 -4.913075 12 H s
130 -4.808351 5 C s 190 3.932569 7 C py
213 -3.804514 8 C s 101 -3.631683 4 C s
242 3.194609 9 C s 159 3.091264 6 C s
Vector 100 Occ=0.000000D+00 E= 3.107225D-01
MO Center= -2.7D-02, 3.3D-01, -4.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 6.166295 4 C px 104 -5.685667 4 C pz
189 -5.404775 7 C px 218 5.337977 8 C px
191 5.086492 7 C pz 220 -4.909783 8 C pz
44 -4.497796 2 N px 247 -4.461415 9 C px
46 4.187083 2 N pz 249 4.114753 9 C pz
Vector 101 Occ=0.000000D+00 E= 3.187876D-01
MO Center= -1.2D-01, -4.9D-01, -7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.586636 6 C s 130 21.319916 5 C s
188 -17.027154 7 C s 133 16.636310 5 C pz
101 16.165548 4 C s 131 15.885823 5 C px
103 15.636597 4 C py 248 -13.320480 9 C py
190 -13.187097 7 C py 162 12.480428 6 C pz
Vector 102 Occ=0.000000D+00 E= 3.222022D-01
MO Center= 3.6D-01, 2.4D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.916601 5 C s 159 -19.734885 6 C s
190 -18.364804 7 C py 101 15.762372 4 C s
162 13.398086 6 C pz 188 -13.342668 7 C s
160 12.276980 6 C px 131 11.448349 5 C px
133 11.288519 5 C pz 103 10.142399 4 C py
Vector 103 Occ=0.000000D+00 E= 3.304653D-01
MO Center= -2.5D-01, 7.2D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.586512 5 C py 130 15.052386 5 C s
159 -13.799826 6 C s 162 12.026888 6 C pz
101 11.860554 4 C s 188 -11.255252 7 C s
131 10.691046 5 C px 160 10.383994 6 C px
161 -10.296860 6 C py 133 9.888205 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.337863D-01
MO Center= 3.8D-02, 9.0D-03, 3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.637364 6 C s 130 -16.197829 5 C s
132 -15.361755 5 C py 188 15.027591 7 C s
101 -14.074498 4 C s 162 -12.011172 6 C pz
160 -10.598371 6 C px 131 -10.287667 5 C px
372 -10.190504 14 O s 133 -9.506030 5 C pz
Vector 105 Occ=0.000000D+00 E= 3.393843D-01
MO Center= -1.5D-02, -1.1D+00, 9.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.811203 6 C s 130 -15.116603 5 C s
101 -12.831926 4 C s 133 -12.220820 5 C pz
131 -11.936867 5 C px 188 11.489602 7 C s
103 -10.521439 4 C py 162 -9.861601 6 C pz
275 -9.620313 10 N s 219 -9.569410 8 C py
Vector 106 Occ=0.000000D+00 E= 3.532694D-01
MO Center= -6.3D-01, 4.6D-01, -7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -33.435639 6 C s 130 32.383620 5 C s
188 -28.061261 7 C s 133 26.111409 5 C pz
131 25.499627 5 C px 101 24.981326 4 C s
162 17.407515 6 C pz 103 15.531548 4 C py
160 15.500260 6 C px 190 -15.308328 7 C py
Vector 107 Occ=0.000000D+00 E= 3.691069D-01
MO Center= -4.4D-02, -1.4D-01, -3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.935443 2 N s 72 -7.141030 3 O s
249 6.140616 9 C pz 220 -5.721349 8 C pz
247 5.481057 9 C px 278 5.264590 10 N pz
218 -5.161688 8 C px 276 4.792038 10 N px
45 -4.648469 2 N py 159 -4.005925 6 C s
Vector 108 Occ=0.000000D+00 E= 3.737759D-01
MO Center= -5.7D-01, 6.5D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.719606 2 N s 130 -10.460037 5 C s
14 -10.251635 1 O s 104 9.564363 4 C pz
162 -9.202145 6 C pz 72 -8.858758 3 O s
102 8.538208 4 C px 160 -8.194534 6 C px
46 -8.007388 2 N pz 132 -7.799927 5 C py
Vector 109 Occ=0.000000D+00 E= 3.824531D-01
MO Center= -4.5D-01, -1.3D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -26.246532 6 C s 130 24.787004 5 C s
133 22.514521 5 C pz 131 21.576129 5 C px
188 -20.750060 7 C s 101 20.426729 4 C s
190 -13.277048 7 C py 162 12.986980 6 C pz
160 11.545450 6 C px 103 10.423791 4 C py
Vector 110 Occ=0.000000D+00 E= 3.878489D-01
MO Center= 9.4D-01, -2.6D-01, 1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -16.148670 8 C py 275 -15.716473 10 N s
130 15.416852 5 C s 188 -15.491772 7 C s
162 10.275747 6 C pz 101 9.802960 4 C s
43 9.498257 2 N s 133 8.929880 5 C pz
160 8.974367 6 C px 131 8.764571 5 C px
Vector 111 Occ=0.000000D+00 E= 3.985324D-01
MO Center= -1.8D-02, 1.8D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.587775 6 C s 130 13.746946 5 C s
188 -12.497290 7 C s 101 11.083841 4 C s
275 10.638849 10 N s 249 -9.804140 9 C pz
133 9.143038 5 C pz 343 -9.000317 13 O s
131 8.771421 5 C px 247 -8.534282 9 C px
Vector 112 Occ=0.000000D+00 E= 4.120144D-01
MO Center= 3.4D-01, -1.6D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 15.438606 10 N s 372 -11.799603 14 O s
343 -8.804609 13 O s 322 8.337713 12 H s
130 -7.754310 5 C s 184 7.134479 7 C s
188 6.967094 7 C s 242 6.645868 9 C s
162 -6.160626 6 C pz 219 5.701261 8 C py
Vector 113 Occ=0.000000D+00 E= 4.187488D-01
MO Center= 2.8D-01, -1.8D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 23.206924 10 N s 159 -17.297776 6 C s
130 14.042181 5 C s 43 -11.781788 2 N s
219 11.273712 8 C py 101 10.939447 4 C s
304 -10.920844 11 O s 343 -10.271029 13 O s
103 10.162410 4 C py 131 9.945483 5 C px
Vector 114 Occ=0.000000D+00 E= 4.359810D-01
MO Center= -2.6D-01, 5.2D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.885332 2 N s 275 -10.117743 10 N s
72 -8.101575 3 O s 126 -7.948225 5 C s
14 -6.893984 1 O s 104 6.762373 4 C pz
102 6.482317 4 C px 242 6.374494 9 C s
343 6.371795 13 O s 372 5.949502 14 O s
Vector 115 Occ=0.000000D+00 E= 4.455402D-01
MO Center= 3.0D-01, 1.2D+00, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.732619 6 C s 130 -18.076174 5 C s
188 17.223473 7 C s 101 -13.466200 4 C s
133 -13.278208 5 C pz 131 -13.083679 5 C px
155 10.699750 6 C s 162 -10.144892 6 C pz
160 -8.951910 6 C px 103 -8.598255 4 C py
Vector 116 Occ=0.000000D+00 E= 4.618091D-01
MO Center= -5.4D-01, 8.2D-02, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 22.198194 10 N s 14 -19.869170 1 O s
130 -14.998305 5 C s 43 14.498976 2 N s
45 14.539693 2 N py 304 -11.462945 11 O s
72 9.080681 3 O s 103 -7.961639 4 C py
242 -7.826370 9 C s 101 -7.498523 4 C s
Vector 117 Occ=0.000000D+00 E= 4.664924D-01
MO Center= -7.3D-01, 1.2D-01, -7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.528051 3 O s 159 20.303570 6 C s
43 19.774323 2 N s 188 16.916214 7 C s
130 -16.401012 5 C s 101 -15.998149 4 C s
133 -15.977737 5 C pz 131 -15.794572 5 C px
45 -13.066105 2 N py 242 -11.678780 9 C s
Vector 118 Occ=0.000000D+00 E= 4.951618D-01
MO Center= 8.8D-01, -1.2D+00, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.549707 11 O s 343 -26.367724 13 O s
130 20.998631 5 C s 159 -20.030643 6 C s
276 -18.243797 10 N px 278 -18.283684 10 N pz
101 16.484249 4 C s 162 16.505364 6 C pz
190 -16.326711 7 C py 160 14.878020 6 C px
Vector 119 Occ=0.000000D+00 E= 4.957060D-01
MO Center= 1.1D-01, 6.1D-01, 4.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 2.263691 4 C px 104 -2.235294 4 C pz
218 2.025783 8 C px 247 -1.920118 9 C px
220 -1.717292 8 C pz 249 1.514235 9 C pz
133 1.350697 5 C pz 276 -1.186627 10 N px
46 1.040747 2 N pz 44 -1.033457 2 N px
Vector 120 Occ=0.000000D+00 E= 5.079955D-01
MO Center= -7.4D-01, 6.0D-01, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -24.878823 2 N py 14 24.646194 1 O s
72 -20.763098 3 O s 304 -15.755476 11 O s
275 12.685796 10 N s 101 -12.593749 4 C s
130 -12.565626 5 C s 132 -12.400454 5 C py
249 12.075965 9 C pz 188 10.737111 7 C s
Vector 121 Occ=0.000000D+00 E= 5.125848D-01
MO Center= -1.2D-01, -5.6D-02, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -1.868851 9 C pz 104 1.745757 4 C pz
102 -1.551413 4 C px 247 1.482671 9 C px
220 1.408401 8 C pz 131 1.265756 5 C px
218 -1.134360 8 C px 278 -1.103063 10 N pz
46 -1.035260 2 N pz 44 0.986202 2 N px
Vector 122 Occ=0.000000D+00 E= 5.231324D-01
MO Center= 1.8D-01, 1.1D+00, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.606884 2 N s 155 9.209896 6 C s
104 9.089854 4 C pz 102 8.726102 4 C px
343 -8.281081 13 O s 72 -7.101084 3 O s
126 -6.682298 5 C s 97 -6.444720 4 C s
278 -5.939134 10 N pz 276 -5.813639 10 N px
Vector 123 Occ=0.000000D+00 E= 5.281371D-01
MO Center= -6.2D-03, 1.3D+00, -1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 0.972098 9 C px 218 -0.695642 8 C px
249 -0.669354 9 C pz 245 0.648869 9 C pz
127 0.627502 5 C px 129 -0.612758 5 C pz
156 0.521125 6 C px 276 0.508571 10 N px
243 -0.498929 9 C px 220 0.483331 8 C pz
Vector 124 Occ=0.000000D+00 E= 5.288238D-01
MO Center= -3.3D-01, 5.0D-01, -3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.848964 6 C s 45 7.056072 2 N py
275 6.281519 10 N s 126 -5.913055 5 C s
249 -5.007918 9 C pz 304 -4.724505 11 O s
248 4.615013 9 C py 104 4.215965 4 C pz
247 -4.214453 9 C px 103 -4.091292 4 C py
Vector 125 Occ=0.000000D+00 E= 5.364810D-01
MO Center= -2.0D-01, 1.5D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.192806 5 C s 159 -11.009768 6 C s
43 -10.926838 2 N s 101 10.510412 4 C s
97 8.808217 4 C s 188 -7.699761 7 C s
131 7.196210 5 C px 132 6.967504 5 C py
133 7.001266 5 C pz 162 6.436703 6 C pz
Vector 126 Occ=0.000000D+00 E= 5.443402D-01
MO Center= 3.4D-01, 2.6D-01, 5.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.928333 10 N s 218 -2.638587 8 C px
184 -2.553106 7 C s 304 -2.497773 11 O s
247 2.266354 9 C px 213 -2.238973 8 C s
155 2.070668 6 C s 219 2.023212 8 C py
102 -1.754729 4 C px 278 1.418749 10 N pz
Vector 127 Occ=0.000000D+00 E= 5.457115D-01
MO Center= 9.4D-01, -1.1D-01, 7.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.080537 10 N s 184 -9.801487 7 C s
304 -9.734773 11 O s 213 -9.251465 8 C s
155 8.315031 6 C s 219 7.473282 8 C py
220 -7.189250 8 C pz 159 -5.693883 6 C s
218 -5.579116 8 C px 249 5.115796 9 C pz
Vector 128 Occ=0.000000D+00 E= 5.782642D-01
MO Center= 8.1D-01, 7.9D-01, 7.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.314176 7 C s 213 -8.082231 8 C s
219 -5.204815 8 C py 133 4.763709 5 C pz
277 4.616813 10 N py 248 4.545563 9 C py
131 4.223894 5 C px 400 4.001238 16 H s
180 -3.980901 7 C s 43 -3.917930 2 N s
Vector 129 Occ=0.000000D+00 E= 5.823365D-01
MO Center= 5.6D-01, 9.1D-01, 5.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.106715 5 C px 133 -1.087352 5 C pz
160 -0.966062 6 C px 156 0.777446 6 C px
162 0.750633 6 C pz 102 -0.721909 4 C px
158 -0.672883 6 C pz 44 0.659873 2 N px
104 0.656655 4 C pz 46 -0.632484 2 N pz
Vector 130 Occ=0.000000D+00 E= 5.902821D-01
MO Center= 5.0D-01, 7.6D-01, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -26.163318 6 C s 130 25.889972 5 C s
101 20.163070 4 C s 188 -19.852649 7 C s
162 16.796653 6 C pz 131 15.348274 5 C px
133 15.107547 5 C pz 160 15.064443 6 C px
190 -13.314988 7 C py 132 12.681802 5 C py
Vector 131 Occ=0.000000D+00 E= 6.040658D-01
MO Center= 1.2D-03, 1.3D-01, -5.7D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 1.153016 8 C px 216 -1.056833 8 C pz
276 -0.977646 10 N px 278 0.868063 10 N pz
127 0.691686 5 C px 129 -0.658643 5 C pz
131 -0.615638 5 C px 98 -0.578306 4 C px
133 0.562941 5 C pz 100 0.554851 4 C pz
Vector 132 Occ=0.000000D+00 E= 6.159964D-01
MO Center= -2.9D-01, 2.7D-01, -3.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.370525 2 N s 97 -14.901656 4 C s
213 -10.694419 8 C s 126 9.674819 5 C s
155 -9.550026 6 C s 242 9.457918 9 C s
275 9.380864 10 N s 184 6.772907 7 C s
14 -6.355828 1 O s 130 -5.131086 5 C s
Vector 133 Occ=0.000000D+00 E= 6.177380D-01
MO Center= 1.2D-01, 1.1D+00, 2.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.092013 4 C px 185 1.076590 7 C px
187 -1.069865 7 C pz 100 -1.012067 4 C pz
189 -0.951262 7 C px 191 0.773137 7 C pz
162 -0.767809 6 C pz 158 0.761597 6 C pz
156 -0.750615 6 C px 46 0.701243 2 N pz
Vector 134 Occ=0.000000D+00 E= 6.397414D-01
MO Center= 7.1D-01, 1.2D-01, 7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.642946 6 C s 130 18.326586 5 C s
101 14.181398 4 C s 188 -13.682185 7 C s
133 13.036390 5 C pz 131 12.717414 5 C px
190 -11.387955 7 C py 162 11.244723 6 C pz
103 10.685196 4 C py 322 -10.644193 12 H s
Vector 135 Occ=0.000000D+00 E= 6.611680D-01
MO Center= 2.0D-01, 6.8D-02, 2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.500610 7 C s 372 -9.367448 14 O s
43 8.654988 2 N s 97 -8.401314 4 C s
322 8.275844 12 H s 126 7.349352 5 C s
213 6.118936 8 C s 104 5.365766 4 C pz
14 -5.148410 1 O s 103 -4.673726 4 C py
Vector 136 Occ=0.000000D+00 E= 6.624990D-01
MO Center= 9.9D-02, 8.9D-01, 1.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -1.785994 6 C px 131 1.723673 5 C px
189 1.571349 7 C px 98 1.432097 4 C px
102 -1.333981 4 C px 249 -1.285362 9 C pz
185 -1.273385 7 C px 187 1.264908 7 C pz
100 -1.236270 4 C pz 158 -1.192818 6 C pz
Vector 137 Occ=0.000000D+00 E= 6.637898D-01
MO Center= -5.9D-01, 1.2D+00, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.835668 5 C py 126 11.229498 5 C s
248 8.476932 9 C py 322 -7.377655 12 H s
390 -7.205422 15 H s 97 -6.554053 4 C s
391 -6.576736 15 H s 372 5.782255 14 O s
400 5.633294 16 H s 401 5.570890 16 H s
Vector 138 Occ=0.000000D+00 E= 6.740734D-01
MO Center= 1.5D-01, 6.2D-01, 1.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.189635 7 C s 97 12.667412 4 C s
213 -10.918437 8 C s 155 -10.265363 6 C s
275 7.962373 10 N s 43 -7.775334 2 N s
249 -6.720365 9 C pz 247 -6.166678 9 C px
343 -5.779299 13 O s 372 -4.816670 14 O s
Vector 139 Occ=0.000000D+00 E= 6.749556D-01
MO Center= -1.3D-02, 4.3D-01, -5.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.242337 7 C s 278 -0.893328 10 N pz
216 0.720112 8 C pz 214 -0.714016 8 C px
155 -0.669244 6 C s 97 0.650074 4 C s
213 -0.605328 8 C s 127 0.563960 5 C px
129 -0.509486 5 C pz 276 0.484691 10 N px
Vector 140 Occ=0.000000D+00 E= 7.140233D-01
MO Center= -2.3D-01, 1.6D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.453502 7 C s 126 8.215019 5 C s
275 7.706946 10 N s 43 -7.520616 2 N s
39 7.059612 2 N s 188 5.111832 7 C s
130 -4.816152 5 C s 271 -4.652679 10 N s
343 -4.132232 13 O s 248 4.001022 9 C py
Vector 141 Occ=0.000000D+00 E= 7.255714D-01
MO Center= -6.1D-01, 1.9D-01, -6.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 17.139500 8 C s 130 10.413537 5 C s
39 8.708496 2 N s 275 -7.772325 10 N s
184 -7.683634 7 C s 101 7.618072 4 C s
126 -5.999375 5 C s 372 5.945599 14 O s
162 5.859434 6 C pz 322 -5.653406 12 H s
Vector 142 Occ=0.000000D+00 E= 7.328575D-01
MO Center= 4.4D-01, -7.6D-01, 5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.493825 4 C s 271 9.749664 10 N s
43 -6.543653 2 N s 130 5.360784 5 C s
244 -4.899475 9 C py 155 4.843892 6 C s
126 -4.446746 5 C s 242 -4.412332 9 C s
372 -4.263111 14 O s 304 -3.971913 11 O s
Vector 143 Occ=0.000000D+00 E= 7.411920D-01
MO Center= 3.2D-01, 1.5D+00, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.162669 6 C s 126 -11.780161 5 C s
322 8.586815 12 H s 213 -7.182679 8 C s
97 -5.131447 4 C s 158 -4.785088 6 C pz
372 -4.765721 14 O s 127 -4.697946 5 C px
129 -4.694773 5 C pz 275 4.636188 10 N s
Vector 144 Occ=0.000000D+00 E= 7.551711D-01
MO Center= 5.0D-01, 3.2D-01, 5.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.517647 8 C px 220 1.458487 8 C pz
189 1.398083 7 C px 276 1.327475 10 N px
191 -1.315915 7 C pz 278 -1.271920 10 N pz
160 -0.843586 6 C px 162 0.650672 6 C pz
133 -0.607938 5 C pz 127 -0.589138 5 C px
Vector 145 Occ=0.000000D+00 E= 7.553846D-01
MO Center= 1.8D-01, 3.0D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.238835 6 C s 184 -16.542444 7 C s
126 -15.112101 5 C s 213 8.196852 8 C s
242 7.037009 9 C s 215 6.029320 8 C py
185 4.759407 7 C px 187 4.640348 7 C pz
97 4.615028 4 C s 186 4.255576 7 C py
Vector 146 Occ=0.000000D+00 E= 7.643350D-01
MO Center= -1.4D-01, 5.0D-01, -2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.008580 4 C px 104 -0.979839 4 C pz
44 -0.844249 2 N px 46 0.822139 2 N pz
40 0.583687 2 N px 42 -0.564566 2 N pz
127 -0.544256 5 C px 158 -0.501128 6 C pz
214 0.496246 8 C px 129 0.493430 5 C pz
Vector 147 Occ=0.000000D+00 E= 7.874268D-01
MO Center= 8.3D-01, 1.2D-01, 8.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.790708 8 C pz 214 0.727697 8 C px
327 -0.537622 12 H px 329 0.507977 12 H pz
189 -0.442932 7 C px 272 -0.442710 10 N px
274 0.435066 10 N pz 112 0.422731 4 C dxy
191 0.417823 7 C pz 187 0.414249 7 C pz
Vector 148 Occ=0.000000D+00 E= 7.915525D-01
MO Center= -5.9D-02, 5.2D-03, -6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.592956 9 C s 97 -18.584951 4 C s
213 -17.631260 8 C s 155 -14.723453 6 C s
126 12.458793 5 C s 184 11.929420 7 C s
271 6.576639 10 N s 304 -5.355100 11 O s
244 5.017120 9 C py 275 4.309940 10 N s
Vector 149 Occ=0.000000D+00 E= 8.088865D-01
MO Center= -3.0D-02, 5.8D-01, -8.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.027720 5 C s 97 -10.309144 4 C s
130 9.066247 5 C s 99 -7.838979 4 C py
159 -7.469275 6 C s 184 7.182929 7 C s
101 6.809903 4 C s 188 -6.330221 7 C s
213 -6.120424 8 C s 131 5.834863 5 C px
Vector 150 Occ=0.000000D+00 E= 8.128173D-01
MO Center= 1.7D-01, -4.9D-01, 2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.949594 8 C px 220 -1.858975 8 C pz
276 -1.634726 10 N px 278 1.497235 10 N pz
272 1.084361 10 N px 274 -0.971964 10 N pz
189 -0.964718 7 C px 247 -0.928951 9 C px
191 0.872037 7 C pz 249 0.766680 9 C pz
Vector 151 Occ=0.000000D+00 E= 8.311342D-01
MO Center= -3.8D-01, 5.8D-01, -4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 -1.513418 4 C px 44 1.463014 2 N px
46 -1.352721 2 N pz 104 1.340050 4 C pz
40 -1.072086 2 N px 42 0.992777 2 N pz
216 -0.982036 8 C pz 243 -0.830724 9 C px
185 -0.806803 7 C px 278 0.731644 10 N pz
Vector 152 Occ=0.000000D+00 E= 8.334680D-01
MO Center= -2.4D-01, 5.5D-01, -3.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.375438 9 C s 213 -14.386928 8 C s
99 14.219788 4 C py 186 -11.081308 7 C py
215 -8.467084 8 C py 184 7.106101 7 C s
126 -6.951010 5 C s 244 6.611632 9 C py
127 5.096317 5 C px 129 4.996434 5 C pz
Vector 153 Occ=0.000000D+00 E= 8.489727D-01
MO Center= -6.3D-02, -6.6D-01, -2.6D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 2.178026 8 C px 220 -2.019713 8 C pz
102 -1.773485 4 C px 276 -1.778417 10 N px
104 1.689324 4 C pz 278 1.642996 10 N pz
44 1.526143 2 N px 46 -1.459511 2 N pz
272 1.152131 10 N px 274 -1.081646 10 N pz
Vector 154 Occ=0.000000D+00 E= 8.674795D-01
MO Center= -1.7D-01, 5.6D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.081672 8 C s 43 6.895550 2 N s
130 6.482839 5 C s 372 -5.890194 14 O s
184 5.671660 7 C s 275 -5.188043 10 N s
72 -5.139621 3 O s 242 -5.056584 9 C s
159 -4.913954 6 C s 248 -4.878741 9 C py
Vector 155 Occ=0.000000D+00 E= 8.907072D-01
MO Center= 6.2D-02, 3.0D-01, 3.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.262111 6 C s 97 11.871960 4 C s
186 -11.377801 7 C py 242 -10.097563 9 C s
157 -6.239310 6 C py 214 -6.181098 8 C px
216 -6.012505 8 C pz 39 -5.927208 2 N s
215 -5.639917 8 C py 128 5.295030 5 C py
Vector 156 Occ=0.000000D+00 E= 9.037087D-01
MO Center= 7.4D-01, -5.1D-01, 8.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.723938 10 N s 242 -5.947956 9 C s
343 -4.614980 13 O s 190 3.926556 7 C py
159 3.665298 6 C s 130 -3.629678 5 C s
216 -3.619926 8 C pz 214 -3.585034 8 C px
188 3.447957 7 C s 39 3.284675 2 N s
Vector 157 Occ=0.000000D+00 E= 9.191842D-01
MO Center= 4.6D-02, -2.0D-01, 6.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.378150 6 C s 213 -8.335517 8 C s
271 8.062634 10 N s 39 8.019750 2 N s
372 -7.903240 14 O s 130 -7.686194 5 C s
97 -7.226274 4 C s 242 -7.197527 9 C s
188 6.678957 7 C s 159 6.588961 6 C s
Vector 158 Occ=0.000000D+00 E= 9.295936D-01
MO Center= -6.4D-02, 1.6D-02, -6.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.773812 8 C s 271 -6.933427 10 N s
97 -6.295747 4 C s 43 -6.079282 2 N s
39 4.352278 2 N s 275 4.328140 10 N s
273 -3.527371 10 N py 372 -3.460180 14 O s
186 3.284703 7 C py 128 -3.209826 5 C py
Vector 159 Occ=0.000000D+00 E= 9.768481D-01
MO Center= 1.6D-02, -3.3D-01, 4.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 1.546128 9 C px 98 -1.149396 4 C px
245 -0.939850 9 C pz 100 0.772777 4 C pz
213 -0.707396 8 C s 184 0.588501 7 C s
216 0.580807 8 C pz 129 -0.576933 5 C pz
249 0.563330 9 C pz 112 0.527073 4 C dxy
Vector 160 Occ=0.000000D+00 E= 9.780252D-01
MO Center= 2.2D-01, 4.3D-01, 1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.329034 8 C s 184 -7.467890 7 C s
155 4.953299 6 C s 187 4.876670 7 C pz
185 4.287516 7 C px 99 3.503713 4 C py
186 -3.300579 7 C py 215 3.247682 8 C py
245 -3.257830 9 C pz 129 3.061687 5 C pz
Vector 161 Occ=0.000000D+00 E= 9.983946D-01
MO Center= -4.0D-01, 6.6D-01, -4.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.178296 5 C px 129 -1.074992 5 C pz
98 -0.822316 4 C px 214 0.658170 8 C px
216 -0.637061 8 C pz 100 0.621700 4 C pz
395 -0.516315 15 H px 397 0.483607 15 H pz
115 0.479588 4 C dyz 112 -0.463414 4 C dxy
Vector 162 Occ=0.000000D+00 E= 1.008339D+00
MO Center= -8.4D-02, 1.7D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.630005 5 C s 155 -13.101327 6 C s
213 -10.649125 8 C s 184 8.436745 7 C s
97 -8.379664 4 C s 100 -8.305752 4 C pz
98 -7.903334 4 C px 242 6.394371 9 C s
43 -5.467740 2 N s 39 -5.199508 2 N s
Vector 163 Occ=0.000000D+00 E= 1.028158D+00
MO Center= 1.7D-01, -3.7D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 1.063360 4 C px 243 -1.012837 9 C px
155 0.947724 6 C s 242 -0.904746 9 C s
184 -0.759919 7 C s 245 0.725583 9 C pz
126 -0.704842 5 C s 199 0.650991 7 C dxy
202 -0.652287 7 C dyz 405 0.647105 16 H px
Vector 164 Occ=0.000000D+00 E= 1.031781D+00
MO Center= 4.9D-01, -4.9D-03, 5.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 21.810921 6 C s 242 -20.373034 9 C s
184 -18.229413 7 C s 215 15.924602 8 C py
126 -15.328851 5 C s 97 12.738916 4 C s
244 -10.421622 9 C py 271 10.368475 10 N s
213 10.272204 8 C s 187 7.027515 7 C pz
Vector 165 Occ=0.000000D+00 E= 1.041297D+00
MO Center= -9.4D-01, -2.7D-01, -9.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.838508 6 C s 271 -2.396124 10 N s
130 -2.216821 5 C s 131 -2.030187 5 C px
101 -1.896223 4 C s 188 1.795702 7 C s
133 -1.679837 5 C pz 275 -1.653796 10 N s
184 1.515943 7 C s 103 -1.432382 4 C py
Vector 166 Occ=0.000000D+00 E= 1.041844D+00
MO Center= 3.8D-01, -1.4D+00, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.745842 6 C s 271 -13.069931 10 N s
130 -11.420416 5 C s 101 -9.810612 4 C s
133 -9.800616 5 C pz 131 -9.370509 5 C px
188 9.181091 7 C s 275 -8.815567 10 N s
184 8.573537 7 C s 103 -7.348375 4 C py
Vector 167 Occ=0.000000D+00 E= 1.051057D+00
MO Center= -3.3D-01, -5.1D-01, -3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 0.617891 13 O px 342 -0.555942 13 O pz
261 -0.550260 9 C dzz 256 0.546731 9 C dxx
344 -0.510977 13 O px 69 0.477528 3 O px
71 -0.470433 3 O pz 346 0.470271 13 O pz
189 -0.433174 7 C px 11 -0.401179 1 O px
Vector 168 Occ=0.000000D+00 E= 1.054652D+00
MO Center= 2.3D-01, -1.4D-04, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.031974 2 N s 126 -12.924471 5 C s
155 9.954433 6 C s 100 7.766821 4 C pz
98 7.228171 4 C px 242 -6.638910 9 C s
213 6.457581 8 C s 129 -5.641657 5 C pz
127 -4.992176 5 C px 43 4.922575 2 N s
Vector 169 Occ=0.000000D+00 E= 1.062144D+00
MO Center= -1.3D+00, 5.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.035617 6 C s 130 14.752744 5 C s
188 -13.466669 7 C s 101 11.548890 4 C s
133 11.458103 5 C pz 131 11.250955 5 C px
43 -9.341871 2 N s 162 8.591443 6 C pz
271 -7.764271 10 N s 160 7.639125 6 C px
Vector 170 Occ=0.000000D+00 E= 1.071567D+00
MO Center= -4.7D-01, -6.8D-01, -4.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.103039 8 C px 220 -1.087113 8 C pz
247 -1.001089 9 C px 249 0.976613 9 C pz
340 -0.820435 13 O px 342 0.766920 13 O pz
276 -0.717693 10 N px 344 0.711107 13 O px
346 -0.679626 13 O pz 278 0.673577 10 N pz
Vector 171 Occ=0.000000D+00 E= 1.080397D+00
MO Center= -1.7D+00, 7.6D-01, -1.9D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.736072 2 N px 46 -1.635942 2 N pz
11 1.120652 1 O px 15 -1.108649 1 O px
13 -1.050558 1 O pz 17 1.044595 1 O pz
73 -0.872259 3 O px 69 0.846512 3 O px
75 0.816592 3 O pz 71 -0.802157 3 O pz
Vector 172 Occ=0.000000D+00 E= 1.083929D+00
MO Center= 1.6D-03, 2.8D-01, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.913446 6 C s 97 10.854289 4 C s
126 -9.795140 5 C s 159 9.695467 6 C s
130 -8.316309 5 C s 184 -8.186104 7 C s
133 -7.406727 5 C pz 131 -7.051680 5 C px
188 6.811923 7 C s 101 -6.574950 4 C s
Vector 173 Occ=0.000000D+00 E= 1.091190D+00
MO Center= 1.2D+00, -1.6D+00, 1.5D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.513983 10 N px 278 -1.417020 10 N pz
301 1.146913 11 O px 303 -1.072155 11 O pz
305 -1.031033 11 O px 307 0.956493 11 O pz
340 0.826780 13 O px 344 -0.810762 13 O px
342 -0.775239 13 O pz 346 0.762273 13 O pz
Vector 174 Occ=0.000000D+00 E= 1.105453D+00
MO Center= 5.9D-01, -1.4D-01, 6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.745557 4 C s 126 -7.907493 5 C s
242 -7.659680 9 C s 275 7.582623 10 N s
213 7.061800 8 C s 343 -6.476925 13 O s
100 5.750566 4 C pz 98 5.720716 4 C px
188 5.508546 7 C s 128 5.358527 5 C py
Vector 175 Occ=0.000000D+00 E= 1.118257D+00
MO Center= -1.6D-01, -3.7D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.118028 2 N s 72 -11.097719 3 O s
275 -10.786999 10 N s 343 8.138660 13 O s
242 -7.195933 9 C s 155 7.087274 6 C s
97 5.757937 4 C s 126 -5.677611 5 C s
45 -5.395672 2 N py 300 -4.689659 11 O s
Vector 176 Occ=0.000000D+00 E= 1.120788D+00
MO Center= 1.5D+00, 5.5D-01, 1.6D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 2.322491 7 C px 191 -2.156127 7 C pz
218 -2.016289 8 C px 220 1.880885 8 C pz
369 1.502857 14 O px 371 -1.372605 14 O pz
373 -1.243562 14 O px 102 -1.202941 4 C px
375 1.167936 14 O pz 160 -1.108768 6 C px
Vector 177 Occ=0.000000D+00 E= 1.125222D+00
MO Center= 5.5D-02, -8.7D-02, 7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 27.286141 9 C s 97 -18.408187 4 C s
155 -17.582355 6 C s 213 -16.962455 8 C s
126 13.947479 5 C s 184 12.924731 7 C s
244 10.253697 9 C py 100 -8.312655 4 C pz
98 -7.570454 4 C px 130 -7.038179 5 C s
Vector 178 Occ=0.000000D+00 E= 1.128710D+00
MO Center= -2.2D-01, 1.8D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.263932 8 C s 184 -9.679581 7 C s
155 8.200060 6 C s 215 7.103575 8 C py
186 5.422150 7 C py 159 -4.624282 6 C s
275 4.636967 10 N s 127 -4.061643 5 C px
129 -4.071445 5 C pz 304 -4.016001 11 O s
Vector 179 Occ=0.000000D+00 E= 1.139553D+00
MO Center= -3.9D-01, 6.6D-01, -4.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 1.140801 4 C px 104 -1.116770 4 C pz
141 -0.887971 5 C dxy 98 -0.859092 4 C px
44 -0.838556 2 N px 46 0.809852 2 N pz
144 0.796066 5 C dyz 185 -0.781400 7 C px
40 0.768743 2 N px 100 0.770100 4 C pz
Vector 180 Occ=0.000000D+00 E= 1.148051D+00
MO Center= -2.9D-01, -3.2D-01, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.563740 1 O s 304 -13.225878 11 O s
43 -12.237873 2 N s 343 9.970066 13 O s
155 -8.448794 6 C s 45 -7.359317 2 N py
39 -7.145842 2 N s 276 6.782842 10 N px
278 6.749085 10 N pz 277 4.993898 10 N py
Vector 181 Occ=0.000000D+00 E= 1.163205D+00
MO Center= 1.1D-01, 8.7D-02, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 18.440509 8 C s 184 -10.301144 7 C s
186 8.139491 7 C py 159 7.460612 6 C s
14 -7.109953 1 O s 275 -6.913522 10 N s
245 -6.227281 9 C pz 155 -6.056960 6 C s
243 -5.912355 9 C px 39 5.716860 2 N s
Vector 182 Occ=0.000000D+00 E= 1.170436D+00
MO Center= -2.0D-01, 6.3D-01, -2.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.234657 5 C s 72 8.301674 3 O s
155 6.736499 6 C s 43 -6.667747 2 N s
242 -6.524431 9 C s 184 5.554768 7 C s
45 5.149735 2 N py 343 4.512927 13 O s
99 -4.476374 4 C py 130 -4.081625 5 C s
Vector 183 Occ=0.000000D+00 E= 1.185026D+00
MO Center= 9.2D-02, -4.0D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 1.945832 8 C px 220 -1.859233 8 C pz
189 -1.507506 7 C px 247 -1.509596 9 C px
102 1.496841 4 C px 104 -1.435969 4 C pz
191 1.437198 7 C pz 249 1.420542 9 C pz
214 -1.181806 8 C px 216 1.170082 8 C pz
Vector 184 Occ=0.000000D+00 E= 1.186475D+00
MO Center= 1.3D-01, 4.7D-01, 9.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.177356 9 C s 130 9.086148 5 C s
159 -8.044346 6 C s 343 -7.719980 13 O s
97 -7.664006 4 C s 72 -7.221407 3 O s
213 -6.719230 8 C s 45 -6.021738 2 N py
101 5.907297 4 C s 188 -5.519537 7 C s
Vector 185 Occ=0.000000D+00 E= 1.206424D+00
MO Center= -1.3D-02, -5.6D-01, 4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.344965 9 C s 97 -16.304059 4 C s
275 -16.200828 10 N s 304 11.485977 11 O s
244 10.993506 9 C py 184 10.643079 7 C s
14 9.896920 1 O s 99 9.378480 4 C py
271 -8.548597 10 N s 215 -7.864196 8 C py
Vector 186 Occ=0.000000D+00 E= 1.213806D+00
MO Center= 3.5D-01, -5.2D-01, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.742799 9 C s 343 9.574132 13 O s
275 -8.329886 10 N s 184 7.490615 7 C s
215 -7.468239 8 C py 43 -7.068383 2 N s
14 6.509951 1 O s 213 -5.216682 8 C s
10 -4.841527 1 O s 278 4.667675 10 N pz
Vector 187 Occ=0.000000D+00 E= 1.224783D+00
MO Center= 2.0D-01, -5.0D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.661078 2 N s 242 -14.389656 9 C s
130 -13.543828 5 C s 304 -12.969764 11 O s
184 12.635008 7 C s 159 11.862199 6 C s
343 11.836376 13 O s 216 -10.970225 8 C pz
101 -10.658598 4 C s 214 -10.584486 8 C px
Vector 188 Occ=0.000000D+00 E= 1.249286D+00
MO Center= -2.6D-01, -5.5D-02, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.761144 3 O s 159 -9.435856 6 C s
45 9.017874 2 N py 14 -8.956595 1 O s
101 7.464096 4 C s 188 -7.294459 7 C s
130 7.003661 5 C s 97 6.844663 4 C s
131 6.812926 5 C px 133 6.764820 5 C pz
Vector 189 Occ=0.000000D+00 E= 1.250254D+00
MO Center= 2.2D-01, 8.2D-01, 1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.104788 6 C dxx 174 -1.086898 6 C dzz
257 -0.787987 9 C dxy 261 -0.762643 9 C dzz
127 0.756724 5 C px 256 0.733191 9 C dxx
140 0.728751 5 C dxx 216 0.722863 8 C pz
129 -0.701503 5 C pz 214 -0.696065 8 C px
Vector 190 Occ=0.000000D+00 E= 1.264097D+00
MO Center= 5.9D-01, 1.3D-01, 6.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.132032 11 O s 130 12.960859 5 C s
275 -11.667647 10 N s 188 -10.082373 7 C s
101 9.891103 4 C s 159 -9.501218 6 C s
133 7.843926 5 C pz 131 7.803432 5 C px
162 7.611835 6 C pz 190 -7.063211 7 C py
Vector 191 Occ=0.000000D+00 E= 1.270524D+00
MO Center= 1.0D-02, 6.1D-01, -4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.939055 6 C s 99 -6.095830 4 C py
68 5.659401 3 O s 126 -5.462453 5 C s
43 5.167019 2 N s 242 -4.290816 9 C s
72 -4.196820 3 O s 157 -3.761134 6 C py
216 -3.756857 8 C pz 41 3.724911 2 N py
Vector 192 Occ=0.000000D+00 E= 1.277275D+00
MO Center= -7.0D-02, -7.8D-01, 2.4D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.133117 10 N s 242 10.972610 9 C s
343 -8.571083 13 O s 97 -8.087923 4 C s
213 -6.870383 8 C s 339 6.405352 13 O s
99 5.880759 4 C py 219 5.137328 8 C py
159 -4.555589 6 C s 126 4.157372 5 C s
Vector 193 Occ=0.000000D+00 E= 1.289403D+00
MO Center= 5.8D-02, 8.4D-01, -1.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.436515 6 C dxy 173 -1.380280 6 C dyz
156 -1.199045 6 C px 158 1.114295 6 C pz
185 1.077714 7 C px 141 -1.031537 5 C dxy
187 -0.974885 7 C pz 144 0.880397 5 C dyz
127 0.743711 5 C px 160 0.698650 6 C px
Vector 194 Occ=0.000000D+00 E= 1.292938D+00
MO Center= -3.3D-01, 3.9D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.643853 1 O s 343 -10.665482 13 O s
43 -9.199587 2 N s 304 8.972676 11 O s
45 -8.811638 2 N py 155 -7.728781 6 C s
10 -7.505413 1 O s 300 -7.064242 11 O s
339 5.950499 13 O s 72 -5.097635 3 O s
Vector 195 Occ=0.000000D+00 E= 1.302279D+00
MO Center= -4.0D-01, 4.6D-03, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.596023 2 N s 72 -11.489058 3 O s
159 10.013861 6 C s 184 9.859951 7 C s
242 -9.583657 9 C s 68 9.296146 3 O s
304 8.698035 11 O s 130 -8.490236 5 C s
133 -8.278867 5 C pz 131 -8.138906 5 C px
Vector 196 Occ=0.000000D+00 E= 1.315407D+00
MO Center= -7.4D-01, 1.1D-02, -7.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -9.931349 13 O s 72 9.698344 3 O s
45 9.028825 2 N py 126 -8.735131 5 C s
184 7.950262 7 C s 14 -6.733934 1 O s
249 -6.280692 9 C pz 68 -6.064190 3 O s
159 -6.003747 6 C s 101 5.760180 4 C s
Vector 197 Occ=0.000000D+00 E= 1.324751D+00
MO Center= -1.2D-01, 1.1D-01, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.646425 9 C s 275 -12.356667 10 N s
304 10.517083 11 O s 213 10.397330 8 C s
14 -9.427660 1 O s 10 7.767602 1 O s
155 -7.257538 6 C s 43 7.197895 2 N s
126 -7.214673 5 C s 45 6.505913 2 N py
Vector 198 Occ=0.000000D+00 E= 1.327750D+00
MO Center= 1.2D-01, 3.5D-02, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.271327 4 C dxy 115 -1.221675 4 C dyz
199 1.192640 7 C dxy 202 -1.123276 7 C dyz
231 -0.818712 8 C dyz 228 0.761667 8 C dxy
232 -0.668531 8 C dzz 227 0.606870 8 C dxx
140 0.592063 5 C dxx 145 -0.564021 5 C dzz
Vector 199 Occ=0.000000D+00 E= 1.340477D+00
MO Center= -3.4D-01, 6.0D-01, -4.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.888725 6 C s 368 -6.051014 14 O s
43 -5.085526 2 N s 216 -4.813102 8 C pz
214 -4.510161 8 C px 213 3.462875 8 C s
158 -3.431056 6 C pz 187 3.335186 7 C pz
156 -3.269131 6 C px 129 -3.025832 5 C pz
Vector 200 Occ=0.000000D+00 E= 1.363553D+00
MO Center= 8.1D-02, -3.1D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.224850 8 C dxy 231 -1.065042 8 C dyz
141 -0.882318 5 C dxy 144 0.801575 5 C dyz
111 -0.616380 4 C dxx 116 0.577718 4 C dzz
260 0.519609 9 C dyz 257 -0.506508 9 C dxy
274 -0.504496 10 N pz 286 0.498114 10 N dxy
Vector 201 Occ=0.000000D+00 E= 1.365139D+00
MO Center= 1.2D-01, 1.3D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.184574 4 C py 215 -8.042415 8 C py
155 7.909414 6 C s 214 -7.915411 8 C px
245 -7.747447 9 C pz 216 -7.645042 8 C pz
184 7.328234 7 C s 126 -7.160500 5 C s
243 -6.809147 9 C px 41 -6.519341 2 N py
Vector 202 Occ=0.000000D+00 E= 1.393385D+00
MO Center= 1.1D-01, 5.4D-01, 7.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.188583 5 C s 213 14.009364 8 C s
97 -12.863539 4 C s 184 -12.340096 7 C s
99 -11.486029 4 C py 128 -8.099222 5 C py
242 -7.568773 9 C s 186 6.467726 7 C py
215 6.475462 8 C py 14 6.392356 1 O s
Vector 203 Occ=0.000000D+00 E= 1.398214D+00
MO Center= 3.4D-01, 5.5D-01, 3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -18.099046 9 C s 97 16.500842 4 C s
99 -12.316769 4 C py 213 -12.140298 8 C s
244 -7.841482 9 C py 159 -6.357038 6 C s
343 -6.192717 13 O s 129 -6.088744 5 C pz
130 5.914787 5 C s 127 -5.863890 5 C px
Vector 204 Occ=0.000000D+00 E= 1.415343D+00
MO Center= 2.6D-01, 7.8D-01, 2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.338760 9 C s 97 -19.739708 4 C s
184 -13.217530 7 C s 155 13.047276 6 C s
99 11.314256 4 C py 244 10.468025 9 C py
213 -8.824591 8 C s 43 6.300342 2 N s
372 6.258397 14 O s 132 5.284961 5 C py
Vector 205 Occ=0.000000D+00 E= 1.416127D+00
MO Center= 1.6D-01, 1.3D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 20.271432 8 C s 242 -14.803860 9 C s
214 -12.250381 8 C px 245 -12.281191 9 C pz
216 -12.160385 8 C pz 243 -11.311054 9 C px
186 -9.788149 7 C py 215 -9.013397 8 C py
99 6.955038 4 C py 271 -4.654017 10 N s
Vector 206 Occ=0.000000D+00 E= 1.443104D+00
MO Center= 6.2D-01, -1.3D-01, 6.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 20.010947 9 C s 126 -11.554082 5 C s
213 -11.257163 8 C s 271 -10.186766 10 N s
216 9.297843 8 C pz 214 8.321682 8 C px
300 7.868324 11 O s 99 6.252467 4 C py
273 -5.874726 10 N py 304 -5.771467 11 O s
Vector 207 Occ=0.000000D+00 E= 1.463870D+00
MO Center= 9.5D-01, 3.8D-01, 9.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.471871 4 C s 184 13.423080 7 C s
126 -11.623540 5 C s 215 -8.762285 8 C py
99 8.198212 4 C py 186 -7.875824 7 C py
242 -7.528468 9 C s 128 7.041033 5 C py
368 6.587166 14 O s 322 -6.213855 12 H s
Vector 208 Occ=0.000000D+00 E= 1.481617D+00
MO Center= -5.8D-01, 7.3D-02, -6.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.404569 9 C dxy 260 -1.363909 9 C dyz
116 1.012771 4 C dzz 97 -0.937182 4 C s
145 -0.774114 5 C dzz 112 0.769736 4 C dxy
141 -0.744817 5 C dxy 213 -0.748326 8 C s
111 -0.721813 4 C dxx 228 -0.712021 8 C dxy
Vector 209 Occ=0.000000D+00 E= 1.483696D+00
MO Center= 3.9D-02, 4.9D-01, 4.2D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 21.813649 8 C s 97 20.792540 4 C s
242 -14.893349 9 C s 184 -12.652223 7 C s
244 -8.291098 9 C py 215 7.815099 8 C py
186 7.001224 7 C py 99 -6.391954 4 C py
39 -6.321166 2 N s 130 5.949055 5 C s
Vector 210 Occ=0.000000D+00 E= 1.493735D+00
MO Center= -9.0D-01, -1.4D-01, -9.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.615601 5 C dxy 144 -0.600975 5 C dyz
28 -0.537921 1 O dyz 25 0.494805 1 O dxy
256 -0.454186 9 C dxx 260 0.449001 9 C dyz
261 0.440715 9 C dzz 83 0.434397 3 O dxy
115 -0.429866 4 C dyz 24 0.423065 1 O dxx
Vector 211 Occ=0.000000D+00 E= 1.503543D+00
MO Center= -4.9D-01, -5.2D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 0.884572 4 C dxy 115 -0.849127 4 C dyz
140 0.519273 5 C dxx 315 -0.492077 11 O dxy
318 0.481506 11 O dyz 155 0.469874 6 C s
261 0.457492 9 C dzz 184 -0.437309 7 C s
97 0.421329 4 C s 144 -0.412936 5 C dyz
Vector 212 Occ=0.000000D+00 E= 1.506636D+00
MO Center= 2.0D-01, 1.0D+00, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 23.294890 6 C s 126 -15.929010 5 C s
184 -15.119842 7 C s 97 12.556796 4 C s
159 -7.977322 6 C s 130 7.038156 5 C s
101 6.182451 4 C s 190 -5.821383 7 C py
242 -5.727800 9 C s 103 5.298987 4 C py
Vector 213 Occ=0.000000D+00 E= 1.529038D+00
MO Center= -9.2D-02, -4.4D-02, -9.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 27.245223 9 C s 213 -23.943390 8 C s
184 20.091694 7 C s 97 -19.439213 4 C s
155 -16.558252 6 C s 126 15.329938 5 C s
275 6.984387 10 N s 39 -5.504616 2 N s
100 -5.380717 4 C pz 98 -4.882500 4 C px
Vector 214 Occ=0.000000D+00 E= 1.545694D+00
MO Center= -1.3D-01, 3.8D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.997926 5 C s 155 -14.159278 6 C s
216 8.903519 8 C pz 214 8.555580 8 C px
242 7.651039 9 C s 245 7.607950 9 C pz
243 7.053991 9 C px 213 -6.485414 8 C s
99 -6.317592 4 C py 186 6.255864 7 C py
Vector 215 Occ=0.000000D+00 E= 1.588870D+00
MO Center= -7.2D-01, 2.2D-01, -7.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.951546 2 N s 271 -6.636349 10 N s
100 4.756158 4 C pz 98 4.644291 4 C px
128 3.952793 5 C py 390 -3.695820 15 H s
132 3.400728 5 C py 215 -3.328628 8 C py
368 3.104603 14 O s 339 2.976351 13 O s
Vector 216 Occ=0.000000D+00 E= 1.590093D+00
MO Center= 4.0D-01, -5.3D-01, 4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.236286 4 C dxy 199 -1.211911 7 C dxy
115 -1.183873 4 C dyz 202 1.159674 7 C dyz
227 -0.992977 8 C dxx 232 0.992728 8 C dzz
144 -0.924635 5 C dyz 261 0.878585 9 C dzz
141 0.872268 5 C dxy 170 -0.861059 6 C dxy
Vector 217 Occ=0.000000D+00 E= 1.618401D+00
MO Center= 6.5D-02, 6.6D-01, 6.9D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.339035 7 C s 215 -6.304501 8 C py
128 5.769106 5 C py 159 5.791384 6 C s
99 5.691387 4 C py 133 -5.082171 5 C pz
131 -4.716828 5 C px 186 -4.694040 7 C py
130 -4.534313 5 C s 188 4.516920 7 C s
Vector 218 Occ=0.000000D+00 E= 1.628430D+00
MO Center= -7.3D-02, 4.6D-01, -1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.765885 8 C s 242 -6.205315 9 C s
159 4.803741 6 C s 39 -4.574995 2 N s
130 -4.546687 5 C s 216 -4.179973 8 C pz
188 4.101232 7 C s 214 -3.894634 8 C px
133 -3.246856 5 C pz 131 -3.140459 5 C px
Vector 219 Occ=0.000000D+00 E= 1.635909D+00
MO Center= 3.0D-01, -7.1D-01, 3.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.166110 10 N s 242 8.092810 9 C s
215 5.411564 8 C py 339 -4.975955 13 O s
300 3.806063 11 O s 274 -3.743349 10 N pz
184 -3.610641 7 C s 272 -3.598840 10 N px
400 -3.293031 16 H s 248 -3.228747 9 C py
Vector 220 Occ=0.000000D+00 E= 1.685504D+00
MO Center= -1.2D+00, 3.6D-01, -1.3D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -1.183112 4 C dzz 111 1.160072 4 C dxx
257 -1.066713 9 C dxy 260 1.061237 9 C dyz
40 0.935299 2 N px 42 -0.868382 2 N pz
228 0.706927 8 C dxy 141 0.684997 5 C dxy
231 -0.627380 8 C dyz 53 0.611602 2 N dxx
Vector 221 Occ=0.000000D+00 E= 1.705003D+00
MO Center= 6.2D-01, -4.7D-01, 7.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -1.362921 8 C dyz 228 1.351673 8 C dxy
199 1.255431 7 C dxy 112 -1.209109 4 C dxy
202 -1.211233 7 C dyz 115 1.179490 4 C dyz
257 -0.868080 9 C dxy 144 0.762054 5 C dyz
261 -0.738250 9 C dzz 141 -0.703704 5 C dxy
Vector 222 Occ=0.000000D+00 E= 1.725065D+00
MO Center= -1.7D-01, 4.7D-01, -2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.940832 4 C s 271 4.664436 10 N s
213 -4.596049 8 C s 39 4.568428 2 N s
186 -4.094201 7 C py 389 -3.818303 15 H s
273 3.623226 10 N py 42 3.523597 2 N pz
99 3.372668 4 C py 40 3.170994 2 N px
Vector 223 Occ=0.000000D+00 E= 1.755761D+00
MO Center= -1.6D-01, -2.8D-01, -1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.576858 7 C s 130 5.273243 5 C s
215 -4.846763 8 C py 159 -4.542031 6 C s
273 -4.459416 10 N py 242 4.311023 9 C s
271 -4.309931 10 N s 101 4.031528 4 C s
188 -3.989107 7 C s 216 3.623229 8 C pz
Vector 224 Occ=0.000000D+00 E= 1.774591D+00
MO Center= -4.1D-01, 3.0D-01, -4.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.333984 2 N s 216 6.314258 8 C pz
100 6.189117 4 C pz 186 5.973418 7 C py
214 5.611763 8 C px 98 5.460587 4 C px
273 -5.393214 10 N py 271 -4.970624 10 N s
126 -4.858164 5 C s 42 4.698657 2 N pz
Vector 225 Occ=0.000000D+00 E= 1.830259D+00
MO Center= 1.6D-01, -2.3D-02, 1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 10.045603 8 C py 186 7.886431 7 C py
99 -5.784299 4 C py 97 -4.325409 4 C s
128 -4.262876 5 C py 271 4.253846 10 N s
274 -4.207651 10 N pz 130 4.069026 5 C s
214 3.992410 8 C px 272 -3.814462 10 N px
Vector 226 Occ=0.000000D+00 E= 1.855793D+00
MO Center= -1.3D+00, 2.0D-01, -1.4D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 7.959645 4 C py 41 -6.562008 2 N py
271 6.098053 10 N s 126 -5.361654 5 C s
68 -4.632062 3 O s 242 4.582473 9 C s
213 -4.143606 8 C s 186 -3.646959 7 C py
10 3.411156 1 O s 39 3.388723 2 N s
Vector 227 Occ=0.000000D+00 E= 1.883404D+00
MO Center= -9.6D-01, -7.4D-02, -1.0D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.460152 2 N s 242 -9.066353 9 C s
271 6.228566 10 N s 43 -5.366937 2 N s
216 -4.565010 8 C pz 214 -4.539069 8 C px
155 4.369118 6 C s 186 -4.317912 7 C py
100 3.969188 4 C pz 98 3.493185 4 C px
Vector 228 Occ=0.000000D+00 E= 1.896433D+00
MO Center= 5.5D-01, -2.0D-01, 6.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.446956 9 C s 99 8.009907 4 C py
213 -6.591793 8 C s 216 6.623846 8 C pz
97 -6.209277 4 C s 214 6.081088 8 C px
244 5.118723 9 C py 273 -4.804372 10 N py
41 -4.473477 2 N py 322 -3.780931 12 H s
Vector 229 Occ=0.000000D+00 E= 1.919062D+00
MO Center= 7.7D-02, -3.6D-01, 1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.163193 10 N s 39 -10.844258 2 N s
242 9.392605 9 C s 213 -7.188480 8 C s
215 5.236395 8 C py 100 -5.200651 4 C pz
98 -4.911741 4 C px 245 4.053059 9 C pz
243 3.928646 9 C px 275 -3.510075 10 N s
Vector 230 Occ=0.000000D+00 E= 1.919718D+00
MO Center= 1.3D+00, -1.3D-01, 1.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.401305 10 N s 39 -4.366360 2 N s
242 4.011668 9 C s 213 -2.994426 8 C s
100 -2.183028 4 C pz 215 2.129183 8 C py
98 -1.974708 4 C px 245 1.759310 9 C pz
214 1.632219 8 C px 243 1.569212 9 C px
Vector 231 Occ=0.000000D+00 E= 1.940619D+00
MO Center= -6.5D-02, -4.2D-01, -2.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.785481 9 C s 271 -12.467110 10 N s
39 11.958099 2 N s 97 -8.264378 4 C s
99 6.541233 4 C py 244 6.006239 9 C py
216 5.827761 8 C pz 215 -5.040886 8 C py
214 5.013123 8 C px 273 -4.239471 10 N py
Vector 232 Occ=0.000000D+00 E= 1.946372D+00
MO Center= 1.6D+00, 4.5D-02, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.959146 7 C dxx 203 -0.938440 7 C dzz
387 -0.875925 14 O dzz 382 0.828452 14 O dxx
276 -0.727128 10 N px 231 -0.696230 8 C dyz
218 0.681147 8 C px 228 0.662729 8 C dxy
278 0.610703 10 N pz 220 -0.582432 8 C pz
Vector 233 Occ=0.000000D+00 E= 1.985987D+00
MO Center= -5.9D-01, 3.4D-01, -6.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.124388 10 N s 215 6.692415 8 C py
242 -4.602647 9 C s 213 4.535175 8 C s
184 -4.329483 7 C s 99 -3.761816 4 C py
273 2.834857 10 N py 126 2.767970 5 C s
187 2.713360 7 C pz 185 2.634488 7 C px
Vector 234 Occ=0.000000D+00 E= 2.022825D+00
MO Center= 4.3D-01, -1.0D-02, 4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.366868 10 N s 201 4.876605 7 C dyy
184 -4.827042 7 C s 242 4.811693 9 C s
209 -4.583345 8 C s 238 3.971795 9 C s
114 -3.603140 4 C dyy 144 3.550837 5 C dyz
130 3.429699 5 C s 141 3.396669 5 C dxy
Vector 235 Occ=0.000000D+00 E= 2.047875D+00
MO Center= -4.6D-01, 5.0D-01, -5.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.904773 9 C s 39 5.685694 2 N s
99 -4.102666 4 C py 130 3.980510 5 C s
159 -3.080022 6 C s 155 3.005678 6 C s
271 -3.004633 10 N s 101 2.679279 4 C s
100 2.562910 4 C pz 129 -2.485390 5 C pz
Vector 236 Occ=0.000000D+00 E= 2.070725D+00
MO Center= -1.8D+00, 4.8D-01, -2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.065732 1 O dxy 83 -1.052686 3 O dxy
86 1.002449 3 O dyz 28 -0.985435 1 O dyz
58 0.937834 2 N dzz 53 -0.931417 2 N dxx
102 0.703916 4 C px 44 -0.662700 2 N px
104 -0.658242 4 C pz 40 0.639879 2 N px
Vector 237 Occ=0.000000D+00 E= 2.100835D+00
MO Center= 9.5D-01, -1.2D+00, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.241150 10 N dxy 228 1.204567 8 C dxy
289 -1.093838 10 N dyz 231 -1.064602 8 C dyz
198 0.862834 7 C dxx 203 -0.794860 7 C dzz
314 -0.644087 11 O dxx 290 0.604289 10 N dzz
319 0.568883 11 O dzz 257 -0.541452 9 C dxy
Vector 238 Occ=0.000000D+00 E= 2.110705D+00
MO Center= 1.1D+00, -4.9D-01, 1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.657396 10 N s 215 4.977130 8 C py
372 -4.327041 14 O s 213 -3.135397 8 C s
322 2.909342 12 H s 321 -2.846743 12 H s
242 2.384588 9 C s 185 2.344562 7 C px
187 2.341374 7 C pz 245 2.281299 9 C pz
Vector 239 Occ=0.000000D+00 E= 2.158134D+00
MO Center= -3.2D-01, 3.6D-01, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 8.849558 16 H s 113 7.095271 4 C dxz
259 -6.803097 9 C dyy 257 -5.828997 9 C dxy
43 5.529687 2 N s 260 -5.068239 9 C dyz
184 -5.027567 7 C s 116 4.877017 4 C dzz
242 4.518688 9 C s 111 4.414451 4 C dxx
Vector 240 Occ=0.000000D+00 E= 2.214546D+00
MO Center= -4.7D-01, -7.0D-01, -4.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.332880 2 N dxy 57 -1.265984 2 N dyz
354 0.814121 13 O dxy 357 -0.804709 13 O dyz
285 0.778296 10 N dxx 289 -0.777791 10 N dyz
290 -0.722120 10 N dzz 86 -0.682461 3 O dyz
286 0.680830 10 N dxy 83 0.651132 3 O dxy
Vector 241 Occ=0.000000D+00 E= 2.235074D+00
MO Center= 6.0D-02, 2.9D-01, 3.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -5.724976 10 N s 39 5.339677 2 N s
231 -3.774713 8 C dyz 399 3.170929 16 H s
228 -3.120019 8 C dxy 200 -3.104430 7 C dxz
230 2.894169 8 C dyy 273 -2.851418 10 N py
126 -2.706576 5 C s 257 -2.486540 9 C dxy
Vector 242 Occ=0.000000D+00 E= 2.258597D+00
MO Center= -3.7D-01, -4.5D-01, -3.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.392278 2 N dxy 57 -1.303599 2 N dyz
112 -1.013328 4 C dxy 115 0.957506 4 C dyz
285 -0.849587 10 N dxx 199 0.819122 7 C dxy
290 0.812703 10 N dzz 202 -0.805502 7 C dyz
354 -0.755996 13 O dxy 357 0.737568 13 O dyz
Vector 243 Occ=0.000000D+00 E= 2.302632D+00
MO Center= 1.2D+00, -6.7D-01, 1.3D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.215413 10 N s 368 -5.231712 14 O s
184 4.545587 7 C s 39 4.413318 2 N s
275 3.633730 10 N s 288 -3.560167 10 N dyy
304 -3.567871 11 O s 242 -3.528678 9 C s
155 3.448954 6 C s 209 3.255109 8 C s
Vector 244 Occ=0.000000D+00 E= 2.343264D+00
MO Center= -3.4D-02, 1.9D-01, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.011330 14 O s 39 -5.206304 2 N s
43 -3.419211 2 N s 230 3.151084 8 C dyy
122 3.133257 5 C s 200 -3.006874 7 C dxz
114 -2.936437 4 C dyy 186 2.943861 7 C py
216 2.764914 8 C pz 214 2.676130 8 C px
Vector 245 Occ=0.000000D+00 E= 2.414084D+00
MO Center= 1.2D+00, -5.1D-02, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.795600 11 O s 213 3.393330 8 C s
372 -3.251302 14 O s 231 3.190054 8 C dyz
39 3.018771 2 N s 228 3.024676 8 C dxy
321 -2.836939 12 H s 130 -2.653040 5 C s
215 2.550917 8 C py 260 2.546076 9 C dyz
Vector 246 Occ=0.000000D+00 E= 2.466930D+00
MO Center= 9.4D-01, -8.9D-02, 1.0D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 11.132018 14 O s 321 -4.224237 12 H s
271 3.772368 10 N s 39 3.749670 2 N s
97 3.615385 4 C s 201 -3.502338 7 C dyy
244 -3.490624 9 C py 180 -3.278130 7 C s
187 -2.819875 7 C pz 370 -2.570178 14 O py
Vector 247 Occ=0.000000D+00 E= 2.480397D+00
MO Center= -1.7D-01, -1.7D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 5.832685 14 O s 10 5.412621 1 O s
39 -4.833669 2 N s 300 4.852540 11 O s
275 4.027334 10 N s 68 3.151998 3 O s
155 -3.089236 6 C s 271 -2.984302 10 N s
339 2.826560 13 O s 12 -2.662716 1 O py
Vector 248 Occ=0.000000D+00 E= 2.502346D+00
MO Center= -5.7D-01, -2.4D-01, -5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.429842 2 N s 68 -5.838197 3 O s
300 5.256671 11 O s 43 -5.099578 2 N s
10 -4.878794 1 O s 271 -4.130808 10 N s
275 3.446750 10 N s 70 -2.865857 3 O py
242 2.617903 9 C s 12 2.483350 1 O py
Vector 249 Occ=0.000000D+00 E= 2.526926D+00
MO Center= -2.0D-01, -1.3D+00, -9.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 7.534984 13 O s 68 -4.805282 3 O s
41 -4.506593 2 N py 273 4.281526 10 N py
216 -4.128697 8 C pz 214 -3.997911 8 C px
300 -3.818672 11 O s 10 3.558583 1 O s
272 3.506846 10 N px 341 3.434264 13 O py
Vector 250 Occ=0.000000D+00 E= 2.530663D+00
MO Center= -5.4D-01, -1.8D-01, -5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.787361 2 N py 68 6.456093 3 O s
99 -5.988418 4 C py 10 -5.922305 1 O s
242 -5.765184 9 C s 275 4.176533 10 N s
130 -4.073050 5 C s 215 3.610510 8 C py
372 -3.618360 14 O s 188 3.351884 7 C s
Vector 251 Occ=0.000000D+00 E= 2.587028D+00
MO Center= 3.7D-02, -7.5D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.467897 9 C s 339 -7.362448 13 O s
300 6.754513 11 O s 184 -6.037685 7 C s
214 5.866970 8 C px 216 5.781941 8 C pz
272 -5.517745 10 N px 274 -5.505811 10 N pz
215 4.802622 8 C py 186 4.085223 7 C py
Vector 252 Occ=0.000000D+00 E= 2.602677D+00
MO Center= 1.5D-01, 6.3D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.472329 9 C px 210 0.463136 8 C px
181 0.458806 7 C px 183 -0.433817 7 C pz
94 0.430218 4 C px 212 -0.406602 8 C pz
235 -0.400691 9 C px 96 -0.393140 4 C pz
177 -0.394766 7 C px 206 -0.391838 8 C px
Vector 253 Occ=0.000000D+00 E= 2.622319D+00
MO Center= -1.7D-01, 4.4D-01, -2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.651500 10 N s 41 -3.976003 2 N py
115 -3.951200 4 C dyz 112 -3.777622 4 C dxy
399 3.605171 16 H s 68 -3.553720 3 O s
10 2.873226 1 O s 130 -2.837534 5 C s
343 -2.820032 13 O s 188 2.709829 7 C s
Vector 254 Occ=0.000000D+00 E= 2.700015D+00
MO Center= -1.7D+00, 4.2D-01, -1.8D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.552881 2 N s 39 5.003626 2 N s
213 4.612934 8 C s 126 -4.290506 5 C s
114 -3.805584 4 C dyy 155 3.597106 6 C s
14 -3.564322 1 O s 72 -3.495496 3 O s
245 -3.148780 9 C pz 99 3.090654 4 C py
Vector 255 Occ=0.000000D+00 E= 2.739722D+00
MO Center= 1.2D+00, -1.2D+00, 1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -8.361184 14 O s 271 7.757832 10 N s
242 -5.201381 9 C s 275 5.130685 10 N s
155 4.817375 6 C s 184 -3.873561 7 C s
304 -3.672747 11 O s 321 3.594864 12 H s
97 3.553070 4 C s 186 -3.484004 7 C py
Vector 256 Occ=0.000000D+00 E= 2.743674D+00
MO Center= 5.0D-01, -2.6D-01, 5.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 3.197366 9 C s 322 2.834102 12 H s
399 -2.636643 16 H s 159 2.501321 6 C s
257 2.426593 9 C dxy 368 2.393538 14 O s
259 2.381386 9 C dyy 126 -2.369065 5 C s
228 2.326380 8 C dxy 260 2.259869 9 C dyz
Vector 257 Occ=0.000000D+00 E= 2.811474D+00
MO Center= -2.4D-02, 1.5D+00, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.031397 5 C px 125 -0.969650 5 C pz
119 -0.758708 5 C px 121 0.713873 5 C pz
112 -0.587597 4 C dxy 115 0.551645 4 C dyz
181 -0.544177 7 C px 183 0.513574 7 C pz
131 0.403401 5 C px 102 -0.383213 4 C px
Vector 258 Occ=0.000000D+00 E= 2.819562D+00
MO Center= -2.7D-01, 1.2D-01, -3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 1.005921 4 C px 96 -0.947022 4 C pz
210 -0.849732 8 C px 212 0.800230 8 C pz
90 -0.713734 4 C px 92 0.671368 4 C pz
206 0.599393 8 C px 208 -0.563728 8 C pz
44 0.370024 2 N px 46 -0.347872 2 N pz
Vector 259 Occ=0.000000D+00 E= 2.843047D+00
MO Center= 6.0D-01, 5.2D-01, 5.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.823357 7 C px 183 -0.778812 7 C pz
152 0.609391 6 C px 177 -0.582640 7 C px
154 -0.573551 6 C pz 179 0.548842 7 C pz
210 -0.521805 8 C px 199 -0.514566 7 C dxy
212 0.489170 8 C pz 239 -0.490105 9 C px
Vector 260 Occ=0.000000D+00 E= 2.853656D+00
MO Center= 1.7D-01, 3.8D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.853722 9 C px 241 -0.802401 9 C pz
152 0.646746 6 C px 154 -0.608041 6 C pz
235 -0.597739 9 C px 237 0.561732 9 C pz
210 -0.518123 8 C px 212 0.486712 8 C pz
148 -0.478600 6 C px 181 -0.473629 7 C px
Vector 261 Occ=0.000000D+00 E= 2.895376D+00
MO Center= 1.6D+00, -4.6D-02, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.545243 10 N s 322 -3.415174 12 H s
184 2.855119 7 C s 300 -2.652656 11 O s
368 2.534263 14 O s 219 2.337369 8 C py
159 -2.300336 6 C s 321 2.035035 12 H s
339 1.781543 13 O s 220 -1.706424 8 C pz
Vector 262 Occ=0.000000D+00 E= 2.997432D+00
MO Center= -3.7D-01, 1.0D+00, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.680749 5 C s 213 5.037212 8 C s
389 4.970860 15 H s 215 4.090422 8 C py
399 -4.080849 16 H s 128 -4.010592 5 C py
244 -3.927787 9 C py 242 -3.807823 9 C s
343 3.734828 13 O s 122 -3.457432 5 C s
Vector 263 Occ=0.000000D+00 E= 3.025551D+00
MO Center= 2.2D-01, 6.2D-01, 1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.726876 3 O s 45 3.704003 2 N py
213 2.561425 8 C s 242 -2.500179 9 C s
14 -2.147319 1 O s 343 -2.056412 13 O s
249 -1.980600 9 C pz 278 -1.828433 10 N pz
276 -1.811256 10 N px 43 -1.789496 2 N s
Vector 264 Occ=0.000000D+00 E= 3.061454D+00
MO Center= 8.8D-02, 6.7D-01, 3.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.596514 9 C dxy 260 -0.584737 9 C dyz
152 -0.560000 6 C px 181 0.553884 7 C px
218 -0.543078 8 C px 102 -0.536332 4 C px
154 0.529471 6 C pz 183 -0.523367 7 C pz
123 0.518525 5 C px 220 0.509521 8 C pz
Vector 265 Occ=0.000000D+00 E= 3.076981D+00
MO Center= 1.1D-01, 6.6D-01, 5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.551259 4 C dxy 109 -0.517093 4 C dyz
193 0.499545 7 C dxy 196 -0.467738 7 C dyz
112 -0.463050 4 C dxy 115 0.426302 4 C dyz
255 -0.391548 9 C dzz 134 -0.363144 5 C dxx
250 0.364404 9 C dxx 221 -0.354818 8 C dxx
Vector 266 Occ=0.000000D+00 E= 3.121737D+00
MO Center= 2.6D-01, 8.6D-01, 2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.485409 6 C px 154 -0.452409 6 C pz
164 0.433863 6 C dxy 167 -0.430484 6 C dyz
135 0.401716 5 C dxy 254 0.374690 9 C dyz
197 -0.369687 7 C dzz 98 -0.353578 4 C px
192 0.349399 7 C dxx 148 -0.344791 6 C px
Vector 267 Occ=0.000000D+00 E= 3.126536D+00
MO Center= -3.9D-01, 3.0D-01, -4.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.311994 9 C s 213 -6.690546 8 C s
126 6.044043 5 C s 97 -5.845251 4 C s
43 5.516125 2 N s 184 5.285211 7 C s
72 -3.998609 3 O s 343 -3.504327 13 O s
244 3.483793 9 C py 215 -3.196569 8 C py
Vector 268 Occ=0.000000D+00 E= 3.183206D+00
MO Center= 6.2D-01, -1.1D+00, 7.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 9.617388 10 N s 304 -7.558994 11 O s
300 6.577564 11 O s 213 5.530127 8 C s
72 5.227877 3 O s 159 -4.722070 6 C s
339 4.585749 13 O s 368 -4.208960 14 O s
68 -4.044363 3 O s 343 -3.539412 13 O s
Vector 269 Occ=0.000000D+00 E= 3.222301D+00
MO Center= -2.3D-01, 4.4D-02, -2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.729206 2 N s 242 -9.980825 9 C s
14 -7.727116 1 O s 343 6.183141 13 O s
213 6.049371 8 C s 368 -5.732517 14 O s
97 5.357925 4 C s 10 5.129935 1 O s
159 4.710244 6 C s 244 -4.558406 9 C py
Vector 270 Occ=0.000000D+00 E= 3.242507D+00
MO Center= -1.3D+00, 8.6D-01, -1.5D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.514460 1 O s 10 -10.078410 1 O s
72 -9.698967 3 O s 45 -8.635395 2 N py
68 7.730125 3 O s 242 -4.325846 9 C s
368 -4.268300 14 O s 213 3.996561 8 C s
99 -3.097079 4 C py 126 2.899994 5 C s
Vector 271 Occ=0.000000D+00 E= 3.258897D+00
MO Center= 1.0D+00, -9.3D-01, 1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.964169 11 O s 300 -11.990764 11 O s
343 -8.329979 13 O s 278 -6.676723 10 N pz
276 -6.575419 10 N px 72 6.441519 3 O s
339 5.783630 13 O s 275 -5.584681 10 N s
45 5.446350 2 N py 368 -5.380811 14 O s
Vector 272 Occ=0.000000D+00 E= 3.273246D+00
MO Center= -5.3D-01, -5.5D-01, -5.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.598154 13 O s 72 7.802724 3 O s
43 -7.349500 2 N s 339 -6.470304 13 O s
68 -6.322011 3 O s 304 -4.068920 11 O s
275 -4.038643 10 N s 97 -3.812550 4 C s
188 -3.435914 7 C s 368 -3.159080 14 O s
Vector 273 Occ=0.000000D+00 E= 3.284703D+00
MO Center= -2.2D-01, 2.0D-01, -2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.866465 9 C s 343 7.438013 13 O s
159 7.011935 6 C s 130 -6.668925 5 C s
339 -6.464531 13 O s 275 -5.045803 10 N s
101 -4.805044 4 C s 133 -3.945287 5 C pz
131 -3.921749 5 C px 190 3.912952 7 C py
Vector 274 Occ=0.000000D+00 E= 3.297094D+00
MO Center= 5.3D-02, 5.7D-01, 1.4D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.953157 9 C s 97 -4.108724 4 C s
343 4.091332 13 O s 39 -3.924864 2 N s
126 3.116524 5 C s 100 -2.966208 4 C pz
339 -2.894559 13 O s 133 2.687494 5 C pz
304 -2.685866 11 O s 98 -2.616109 4 C px
Vector 275 Occ=0.000000D+00 E= 3.303897D+00
MO Center= -1.6D-01, 6.8D-01, -2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.759908 9 C dxy 254 -0.741993 9 C dyz
112 0.726329 4 C dxy 115 -0.624127 4 C dyz
135 0.579650 5 C dxy 257 -0.523062 9 C dxy
260 0.520906 9 C dyz 106 -0.489888 4 C dxy
138 -0.488849 5 C dyz 140 0.448681 5 C dxx
Vector 276 Occ=0.000000D+00 E= 3.322329D+00
MO Center= -4.7D-02, 6.0D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.776365 4 C s 159 -4.119021 6 C s
43 -4.013425 2 N s 126 -3.971874 5 C s
130 3.863798 5 C s 242 -3.487039 9 C s
101 3.177488 4 C s 93 -2.990296 4 C s
389 -2.859676 15 H s 72 2.769722 3 O s
Vector 277 Occ=0.000000D+00 E= 3.333289D+00
MO Center= 3.1D-01, 8.9D-01, 2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.788178 7 C dxy 196 -0.744239 7 C dyz
199 -0.659726 7 C dxy 202 0.615521 7 C dyz
167 0.532633 6 C dyz 164 -0.527861 6 C dxy
214 -0.496939 8 C px 243 0.480873 9 C px
216 0.466637 8 C pz 138 -0.442774 5 C dyz
Vector 278 Occ=0.000000D+00 E= 3.358351D+00
MO Center= 3.8D-01, 5.8D-01, 3.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.763060 2 N s 97 -0.642701 4 C s
187 -0.539094 7 C pz 197 0.539205 7 C dzz
203 -0.521367 7 C dzz 192 -0.513878 7 C dxx
133 -0.494717 5 C pz 104 0.483427 4 C pz
250 -0.481071 9 C dxx 198 0.467728 7 C dxx
Vector 279 Occ=0.000000D+00 E= 3.360797D+00
MO Center= -2.0D-02, 9.1D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.823703 2 N s 97 -6.351850 4 C s
368 4.461551 14 O s 130 -4.284426 5 C s
159 4.119576 6 C s 242 3.822554 9 C s
14 -3.777025 1 O s 10 3.614506 1 O s
213 -3.585899 8 C s 133 -3.546636 5 C pz
Vector 280 Occ=0.000000D+00 E= 3.392197D+00
MO Center= 2.7D-01, 2.8D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.558518 9 C s 155 -7.838382 6 C s
275 -6.072030 10 N s 339 -4.099361 13 O s
368 3.948756 14 O s 99 3.058066 4 C py
151 2.870444 6 C s 304 2.832593 11 O s
229 2.799437 8 C dxz 43 -2.775649 2 N s
Vector 281 Occ=0.000000D+00 E= 3.393367D+00
MO Center= 1.9D-01, 7.6D-01, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
135 0.671618 5 C dxy 138 -0.647812 5 C dyz
141 -0.504596 5 C dxy 192 -0.490344 7 C dxx
98 -0.468886 4 C px 144 0.469154 5 C dyz
197 0.460456 7 C dzz 214 0.459176 8 C px
199 0.435817 7 C dxy 222 0.435861 8 C dxy
Vector 282 Occ=0.000000D+00 E= 3.459098D+00
MO Center= -6.4D-02, 1.8D-01, -8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.970054 9 C s 97 -7.487311 4 C s
213 -5.236101 8 C s 244 4.038049 9 C py
100 -3.578948 4 C pz 238 -3.334759 9 C s
155 -3.261475 6 C s 98 -3.203249 4 C px
126 3.170780 5 C s 72 2.435464 3 O s
Vector 283 Occ=0.000000D+00 E= 3.475810D+00
MO Center= 1.6D-01, 8.7D-01, 8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.801034 5 C s 213 -4.600282 8 C s
275 4.505192 10 N s 130 -3.963617 5 C s
188 3.217125 7 C s 304 -3.133768 11 O s
43 -3.113156 2 N s 271 3.101233 10 N s
162 -2.857831 6 C pz 372 -2.856102 14 O s
Vector 284 Occ=0.000000D+00 E= 3.489449D+00
MO Center= 4.8D-01, 8.3D-01, 4.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.488214 6 C s 368 4.148551 14 O s
215 -3.746622 8 C py 186 -3.313619 7 C py
126 -3.126255 5 C s 213 -3.112872 8 C s
130 -2.868807 5 C s 129 -2.762944 5 C pz
14 -2.705019 1 O s 159 2.542571 6 C s
Vector 285 Occ=0.000000D+00 E= 3.522496D+00
MO Center= 5.7D-02, 3.1D-01, 3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.745880 4 C dxy 112 -0.735697 4 C dxy
115 0.716286 4 C dyz 109 -0.706500 4 C dyz
227 -0.636164 8 C dxx 232 0.613638 8 C dzz
221 0.588284 8 C dxx 226 -0.560150 8 C dzz
245 0.520229 9 C pz 202 0.450729 7 C dyz
Vector 286 Occ=0.000000D+00 E= 3.529140D+00
MO Center= -2.6D-01, 6.8D-01, -3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.288419 5 C s 99 -7.203243 4 C py
213 -5.198166 8 C s 245 4.574330 9 C pz
243 4.354366 9 C px 41 3.819958 2 N py
39 -3.602210 2 N s 216 3.209514 8 C pz
214 3.050658 8 C px 98 -2.893202 4 C px
Vector 287 Occ=0.000000D+00 E= 3.545570D+00
MO Center= 1.1D-01, 5.2D-01, 6.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.140741 5 C s 99 4.932507 4 C py
184 4.178371 7 C s 186 -4.025951 7 C py
215 -3.448400 8 C py 214 -3.196092 8 C px
155 3.169241 6 C s 216 -3.069468 8 C pz
128 2.843265 5 C py 97 2.659282 4 C s
Vector 288 Occ=0.000000D+00 E= 3.562660D+00
MO Center= 3.6D-01, 9.5D-01, 2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.859251 6 C dxy 167 -0.770401 6 C dyz
170 -0.718712 6 C dxy 199 -0.673514 7 C dxy
193 0.667665 7 C dxy 173 0.636923 6 C dyz
202 0.629607 7 C dyz 196 -0.606326 7 C dyz
115 0.587199 4 C dyz 112 -0.564961 4 C dxy
Vector 289 Occ=0.000000D+00 E= 3.565729D+00
MO Center= 7.5D-01, 4.2D-01, 7.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -6.248790 10 N s 184 6.166438 7 C s
213 5.032269 8 C s 159 4.141722 6 C s
214 -4.096709 8 C px 216 -4.036446 8 C pz
242 -3.873205 9 C s 300 -3.664153 11 O s
304 3.593684 11 O s 43 3.400175 2 N s
Vector 290 Occ=0.000000D+00 E= 3.580185D+00
MO Center= 3.6D-01, 4.4D-01, 3.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 1.378246 8 C dxy 231 -1.213891 8 C dyz
222 -1.016740 8 C dxy 225 0.923119 8 C dyz
198 0.583339 7 C dxx 203 -0.533942 7 C dzz
260 0.476217 9 C dyz 257 -0.464344 9 C dxy
276 -0.424773 10 N px 278 0.419916 10 N pz
Vector 291 Occ=0.000000D+00 E= 3.589529D+00
MO Center= -1.5D-02, 8.6D-01, -9.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.624190 9 C dxy 116 0.538505 4 C dzz
111 -0.516192 4 C dxx 251 -0.509813 9 C dxy
260 -0.499460 9 C dyz 163 0.494373 6 C dxx
110 -0.475721 4 C dzz 168 -0.470258 6 C dzz
105 0.453118 4 C dxx 144 0.455324 5 C dyz
Vector 292 Occ=0.000000D+00 E= 3.620006D+00
MO Center= 5.1D-01, 6.5D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.371722 4 C s 155 13.854341 6 C s
242 -13.221986 9 C s 126 -13.006122 5 C s
184 -13.018018 7 C s 213 12.152802 8 C s
244 -8.516162 9 C py 215 7.814920 8 C py
100 5.273642 4 C pz 98 4.783983 4 C px
Vector 293 Occ=0.000000D+00 E= 3.621330D+00
MO Center= -1.8D-01, 4.2D-01, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 0.901369 9 C dxy 116 0.847931 4 C dzz
111 -0.800194 4 C dxx 231 0.789434 8 C dyz
141 -0.754636 5 C dxy 260 -0.717191 9 C dyz
173 -0.703402 6 C dyz 228 -0.655670 8 C dxy
127 0.650797 5 C px 98 -0.637900 4 C px
Vector 294 Occ=0.000000D+00 E= 3.669391D+00
MO Center= 3.6D-02, 7.0D-01, -2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.199563 4 C s 126 -8.059109 5 C s
155 7.042088 6 C s 128 4.547816 5 C py
242 -3.840742 9 C s 100 3.135069 4 C pz
98 3.109542 4 C px 157 -3.066981 6 C py
244 -2.627229 9 C py 186 -2.602309 7 C py
Vector 295 Occ=0.000000D+00 E= 3.710662D+00
MO Center= 6.5D-01, 1.2D+00, 5.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.606901 6 C s 184 -14.340043 7 C s
213 10.787078 8 C s 126 -7.661008 5 C s
215 6.501487 8 C py 242 -5.542251 9 C s
187 5.215747 7 C pz 185 5.043065 7 C px
97 4.574169 4 C s 157 -4.176292 6 C py
Vector 296 Occ=0.000000D+00 E= 3.729611D+00
MO Center= 7.0D-02, 4.8D-01, 2.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.604139 7 C s 126 4.347713 5 C s
242 -4.098249 9 C s 399 3.429799 16 H s
115 2.674983 4 C dyz 258 -2.654973 9 C dxz
112 2.624959 4 C dxy 99 -2.518331 4 C py
275 -2.407264 10 N s 41 2.366499 2 N py
Vector 297 Occ=0.000000D+00 E= 3.732032D+00
MO Center= 2.8D-01, 6.3D-01, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.313656 4 C dxy 199 -0.844949 7 C dxy
115 -0.788428 4 C dyz 202 0.767304 7 C dyz
174 -0.757035 6 C dzz 140 0.716929 5 C dxx
256 -0.692588 9 C dxx 106 -0.645559 4 C dxy
231 0.646742 8 C dyz 227 -0.598274 8 C dxx
Vector 298 Occ=0.000000D+00 E= 3.768783D+00
MO Center= 2.9D-02, -7.9D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.922391 10 N px 270 -0.865997 10 N pz
218 -0.692821 8 C px 36 -0.688847 2 N px
264 -0.691913 10 N px 266 0.650096 10 N pz
38 0.645026 2 N pz 220 0.646337 8 C pz
276 0.633899 10 N px 102 0.598199 4 C px
Vector 299 Occ=0.000000D+00 E= 3.774456D+00
MO Center= 4.3D-02, 5.8D-01, -9.3D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.884795 9 C s 213 -4.779249 8 C s
97 -3.808760 4 C s 155 -3.796995 6 C s
99 3.279326 4 C py 184 2.670025 7 C s
144 -2.447517 5 C dyz 186 2.346886 7 C py
202 -2.347145 7 C dyz 141 -2.288266 5 C dxy
Vector 300 Occ=0.000000D+00 E= 3.791213D+00
MO Center= -7.1D-01, 1.1D-01, -7.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.940079 2 N px 38 -0.881979 2 N pz
260 0.741820 9 C dyz 257 -0.725749 9 C dxy
32 -0.690675 2 N px 34 0.648624 2 N pz
102 -0.619524 4 C px 268 0.606901 10 N px
98 0.597573 4 C px 100 -0.595063 4 C pz
Vector 301 Occ=0.000000D+00 E= 3.823843D+00
MO Center= 4.3D-01, 5.6D-01, 4.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.143579 8 C s 97 -2.479191 4 C s
201 -2.439708 7 C dyy 184 -2.423919 7 C s
43 2.066565 2 N s 142 1.956910 5 C dxz
122 1.933323 5 C s 180 -1.729914 7 C s
258 1.709772 9 C dxz 215 1.610611 8 C py
Vector 302 Occ=0.000000D+00 E= 3.848176D+00
MO Center= 1.9D+00, -4.8D-02, 2.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 0.914786 7 C dxy 202 -0.879612 7 C dyz
324 -0.830934 12 H px 218 -0.803036 8 C px
326 0.783501 12 H pz 220 0.758297 8 C pz
189 0.610978 7 C px 191 -0.581675 7 C pz
327 0.546110 12 H px 329 -0.515884 12 H pz
Vector 303 Occ=0.000000D+00 E= 3.917515D+00
MO Center= 4.0D-02, 7.4D-01, -2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.453042 7 C s 213 -3.357897 8 C s
115 -3.277539 4 C dyz 155 -2.927277 6 C s
242 2.802611 9 C s 112 -2.786910 4 C dxy
142 -2.681222 5 C dxz 202 -2.482272 7 C dyz
97 -2.374723 4 C s 114 2.213207 4 C dyy
Vector 304 Occ=0.000000D+00 E= 3.985469D+00
MO Center= -7.1D-01, -1.1D+00, -6.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
402 0.822665 16 H px 404 -0.771295 16 H pz
405 -0.747444 16 H px 257 -0.711104 9 C dxy
407 0.709658 16 H pz 260 0.645635 9 C dyz
251 0.586430 9 C dxy 254 -0.585092 9 C dyz
218 -0.331716 8 C px 220 0.304529 8 C pz
Vector 305 Occ=0.000000D+00 E= 3.989714D+00
MO Center= -5.6D-01, 2.4D+00, -8.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 0.849708 15 H px 394 -0.763940 15 H pz
213 -0.753990 8 C s 395 -0.736035 15 H px
126 0.709211 5 C s 97 -0.704695 4 C s
397 0.661742 15 H pz 155 -0.623009 6 C s
184 0.567888 7 C s 127 0.560615 5 C px
Vector 306 Occ=0.000000D+00 E= 3.991029D+00
MO Center= -9.0D-02, 4.5D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.629961 8 C s 97 8.396285 4 C s
126 -8.140346 5 C s 155 7.356891 6 C s
184 -6.742090 7 C s 242 -6.390614 9 C s
257 -3.940938 9 C dxy 201 3.910838 7 C dyy
209 -3.806802 8 C s 114 -3.729462 4 C dyy
Vector 307 Occ=0.000000D+00 E= 4.060900D+00
MO Center= 3.4D-01, 4.3D-01, 3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.009174 9 C s 213 -5.864148 8 C s
216 3.412937 8 C pz 126 -3.231636 5 C s
260 -3.235942 9 C dyz 214 3.213150 8 C px
257 -3.153901 9 C dxy 399 2.957947 16 H s
339 -2.829280 13 O s 122 2.588285 5 C s
Vector 308 Occ=0.000000D+00 E= 4.081723D+00
MO Center= 3.4D-02, 7.8D-02, 2.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -5.872593 8 C s 184 5.651669 7 C s
231 3.133645 8 C dyz 126 -2.841136 5 C s
228 2.625845 8 C dxy 186 -2.427803 7 C py
113 2.191429 4 C dxz 214 -2.186324 8 C px
216 -2.134494 8 C pz 273 2.140519 10 N py
Vector 309 Occ=0.000000D+00 E= 4.087891D+00
MO Center= 7.0D-02, 1.1D+00, -2.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.732440 9 C s 389 -5.172416 15 H s
97 -4.646226 4 C s 144 -4.031143 5 C dyz
99 3.890349 4 C py 143 3.609860 5 C dyy
141 -3.255183 5 C dxy 122 2.814917 5 C s
113 -2.728521 4 C dxz 126 -2.506771 5 C s
Vector 310 Occ=0.000000D+00 E= 4.164347D+00
MO Center= 4.0D-01, 4.5D-01, 3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.433895 9 C s 399 5.588187 16 H s
238 -5.310100 9 C s 259 -4.928481 9 C dyy
155 -4.860741 6 C s 151 3.425701 6 C s
122 -3.220211 5 C s 201 -2.958378 7 C dyy
97 -2.889660 4 C s 113 2.852354 4 C dxz
Vector 311 Occ=0.000000D+00 E= 4.203900D+00
MO Center= 1.1D-01, 1.3D-01, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.705532 8 C s 155 -4.745199 6 C s
271 -2.739640 10 N s 99 2.528706 4 C py
245 -2.207228 9 C pz 243 -1.927047 9 C px
126 1.890234 5 C s 275 -1.846641 10 N s
244 1.623221 9 C py 127 1.607960 5 C px
Vector 312 Occ=0.000000D+00 E= 4.219660D+00
MO Center= -4.5D-01, 1.0D+00, -5.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.094488 4 C s 242 -5.674413 9 C s
184 3.645751 7 C s 155 -2.940075 6 C s
126 -2.882239 5 C s 201 -2.069625 7 C dyy
93 -1.720022 4 C s 128 1.669534 5 C py
180 -1.669583 7 C s 151 1.616941 6 C s
Vector 313 Occ=0.000000D+00 E= 4.252007D+00
MO Center= 9.1D-01, -7.7D-02, 9.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -3.397288 16 H s 238 3.159500 9 C s
259 3.037109 9 C dyy 275 2.993213 10 N s
322 2.994286 12 H s 180 2.668744 7 C s
304 -2.572967 11 O s 372 -2.404586 14 O s
184 -2.161924 7 C s 201 2.055863 7 C dyy
Vector 314 Occ=0.000000D+00 E= 4.267800D+00
MO Center= 4.9D-01, 3.4D-02, 5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.805297 9 C s 213 -3.314928 8 C s
97 -3.043856 4 C s 155 3.014636 6 C s
186 -3.005562 7 C py 99 2.935521 4 C py
126 -2.202660 5 C s 322 -2.169863 12 H s
231 -2.090044 8 C dyz 259 -1.869935 9 C dyy
Vector 315 Occ=0.000000D+00 E= 4.320883D+00
MO Center= 7.0D-01, 4.7D-01, 7.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.746141 5 C s 97 4.497685 4 C s
155 3.612574 6 C s 114 -2.778415 4 C dyy
184 -2.311050 7 C s 151 -1.952152 6 C s
113 1.840689 4 C dxz 244 -1.786002 9 C py
304 1.651854 11 O s 202 -1.599452 7 C dyz
Vector 316 Occ=0.000000D+00 E= 4.375089D+00
MO Center= 8.3D-01, 2.9D-01, 8.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.369383 4 C s 213 -3.317204 8 C s
368 2.820871 14 O s 159 -2.578987 6 C s
130 2.455236 5 C s 114 -2.420054 4 C dyy
187 -2.205989 7 C pz 185 -2.189575 7 C px
322 -1.973054 12 H s 113 1.927362 4 C dxz
Vector 317 Occ=0.000000D+00 E= 4.413589D+00
MO Center= -8.5D-02, 8.3D-02, -9.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.610572 5 C s 159 -3.438432 6 C s
155 2.918264 6 C s 101 2.558028 4 C s
133 2.486872 5 C pz 188 -2.465036 7 C s
131 2.368214 5 C px 190 -2.370509 7 C py
103 2.174893 4 C py 142 -2.139367 5 C dxz
Vector 318 Occ=0.000000D+00 E= 4.463684D+00
MO Center= -7.0D-01, 3.9D-01, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.435107 4 C py 215 -4.850319 8 C py
244 4.641387 9 C py 242 4.552214 9 C s
97 -4.149199 4 C s 186 -3.959787 7 C py
213 -3.380628 8 C s 114 3.060613 4 C dyy
245 -2.941458 9 C pz 209 2.610481 8 C s
Vector 319 Occ=0.000000D+00 E= 4.497313D+00
MO Center= 1.9D-01, -4.4D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.907038 4 C py 213 5.361201 8 C s
231 -5.170316 8 C dyz 260 -4.904316 9 C dyz
228 -4.858853 8 C dxy 257 -4.809121 9 C dxy
126 -4.546478 5 C s 186 -4.482708 7 C py
245 -4.388165 9 C pz 243 -4.032526 9 C px
Vector 320 Occ=0.000000D+00 E= 4.623977D+00
MO Center= 9.1D-02, 3.5D-01, 6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.368180 7 C s 97 -3.125672 4 C s
126 -2.934113 5 C s 389 2.829743 15 H s
368 -2.530151 14 O s 200 2.356638 7 C dxz
93 2.131079 4 C s 130 -1.911100 5 C s
143 -1.898369 5 C dyy 242 -1.855386 9 C s
Vector 321 Occ=0.000000D+00 E= 4.698059D+00
MO Center= -2.8D-01, -2.3D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 5.722327 16 H s 259 -4.085922 9 C dyy
242 -3.076179 9 C s 230 2.895287 8 C dyy
257 -2.873682 9 C dxy 238 -2.633122 9 C s
209 2.585956 8 C s 93 2.402352 4 C s
260 -2.280951 9 C dyz 113 2.247540 4 C dxz
Vector 322 Occ=0.000000D+00 E= 4.716665D+00
MO Center= -3.1D-01, 4.1D-01, -3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.991551 6 C s 242 -3.720416 9 C s
389 -3.328376 15 H s 271 3.030571 10 N s
39 2.254668 2 N s 151 -2.223348 6 C s
144 -1.957548 5 C dyz 143 1.938287 5 C dyy
184 -1.851224 7 C s 238 1.836083 9 C s
Vector 323 Occ=0.000000D+00 E= 4.800319D+00
MO Center= -7.5D-02, -8.5D-01, 2.3D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 0.768530 2 N dxy 279 0.744182 10 N dxx
54 -0.727971 2 N dxy 284 -0.711271 10 N dzz
285 -0.696517 10 N dxx 51 -0.667786 2 N dyz
290 0.657981 10 N dzz 57 0.638869 2 N dyz
289 0.415049 10 N dyz 283 -0.408272 10 N dyz
Vector 324 Occ=0.000000D+00 E= 4.805633D+00
MO Center= -1.8D-01, -2.2D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -3.821339 10 N s 39 3.798309 2 N s
213 2.435067 8 C s 273 -2.010021 10 N py
126 -1.768306 5 C s 230 1.661701 8 C dyy
231 -1.388854 8 C dyz 300 1.367460 11 O s
114 -1.343707 4 C dyy 97 -1.322769 4 C s
Vector 325 Occ=0.000000D+00 E= 4.808679D+00
MO Center= -7.1D-01, -2.9D-01, -7.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.106335 2 N dxy 54 -1.076246 2 N dxy
51 -1.032813 2 N dyz 57 1.004123 2 N dyz
112 0.751895 4 C dxy 115 -0.713564 4 C dyz
283 0.674501 10 N dyz 280 -0.640594 10 N dxy
289 -0.616770 10 N dyz 286 0.577398 10 N dxy
Vector 326 Occ=0.000000D+00 E= 4.828505D+00
MO Center= -5.3D-01, -4.8D-01, -5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.958164 10 N dxy 283 -0.866441 10 N dyz
286 -0.855313 10 N dxy 289 0.777450 10 N dyz
47 0.678860 2 N dxx 52 -0.636051 2 N dzz
53 -0.589735 2 N dxx 58 0.548711 2 N dzz
51 -0.508898 2 N dyz 57 0.486683 2 N dyz
Vector 327 Occ=0.000000D+00 E= 4.837868D+00
MO Center= -3.5D-01, -6.5D-01, -3.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.812929 10 N dxy 286 -0.711827 10 N dxy
52 0.684917 2 N dzz 47 -0.680114 2 N dxx
283 -0.674991 10 N dyz 58 -0.601793 2 N dzz
53 0.597775 2 N dxx 289 0.588558 10 N dyz
284 0.530354 10 N dzz 228 -0.504821 8 C dxy
Vector 328 Occ=0.000000D+00 E= 4.970470D+00
MO Center= 6.4D-01, -1.6D+00, 8.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.804151 11 O px 299 -0.754792 11 O pz
293 -0.657270 11 O px 295 0.617225 11 O pz
336 -0.559258 13 O px 301 -0.521306 11 O px
338 0.523737 13 O pz 303 0.489505 11 O pz
332 0.461672 13 O px 334 -0.432244 13 O pz
Vector 329 Occ=0.000000D+00 E= 4.988539D+00
MO Center= -1.2D+00, 8.2D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.681796 1 O px 65 -0.661223 3 O px
9 -0.639975 1 O pz 67 0.620456 3 O pz
3 -0.559216 1 O px 61 0.542022 3 O px
5 0.525028 1 O pz 297 0.526139 11 O px
63 -0.508686 3 O pz 299 -0.494295 11 O pz
Vector 330 Occ=0.000000D+00 E= 4.995453D+00
MO Center= 3.1D-01, -1.9D+00, 5.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
336 0.876596 13 O px 338 -0.824265 13 O pz
332 -0.708972 13 O px 334 0.666821 13 O pz
340 -0.637998 13 O px 276 -0.624315 10 N px
342 0.600747 13 O pz 278 0.579765 10 N pz
297 0.530714 11 O px 299 -0.497728 11 O pz
Vector 331 Occ=0.000000D+00 E= 5.000081D+00
MO Center= -1.6D+00, 7.2D-02, -1.7D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.778758 3 O px 67 -0.732642 3 O pz
7 0.670268 1 O px 44 -0.671070 2 N px
9 -0.629952 1 O pz 46 0.627198 2 N pz
61 -0.628195 3 O px 63 0.590947 3 O pz
69 -0.573459 3 O px 3 -0.539987 1 O px
Vector 332 Occ=0.000000D+00 E= 5.015046D+00
MO Center= -2.8D-01, -5.8D-02, -2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.630495 9 C s 257 2.988110 9 C dxy
260 2.832797 9 C dyz 184 2.806077 7 C s
231 2.786184 8 C dyz 228 2.600192 8 C dxy
155 -2.419510 6 C s 399 -2.420536 16 H s
130 2.203587 5 C s 113 -2.183731 4 C dxz
Vector 333 Occ=0.000000D+00 E= 5.020090D+00
MO Center= -9.9D-01, 1.0D+00, -1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.041064 5 C pz 159 -2.963455 6 C s
131 2.825488 5 C px 188 -2.398303 7 C s
101 2.209132 4 C s 130 2.058140 5 C s
72 1.886290 3 O s 45 1.764997 2 N py
14 -1.709128 1 O s 99 1.516311 4 C py
Vector 334 Occ=0.000000D+00 E= 5.035611D+00
MO Center= 1.8D+00, 6.6D-01, 1.9D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
365 1.125425 14 O px 367 -1.061786 14 O pz
189 -0.986121 7 C px 191 0.935437 7 C pz
361 -0.895755 14 O px 218 0.842696 8 C px
363 0.845655 14 O pz 369 -0.842288 14 O px
220 -0.797712 8 C pz 371 0.793435 14 O pz
Vector 335 Occ=0.000000D+00 E= 5.090587D+00
MO Center= -7.4D-01, -2.0D-01, -7.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.416715 6 C s 130 4.061335 5 C s
101 3.757867 4 C s 45 3.616125 2 N py
14 -3.563914 1 O s 188 -3.357516 7 C s
343 -3.067859 13 O s 131 2.869999 5 C px
132 2.799576 5 C py 133 2.787806 5 C pz
Vector 336 Occ=0.000000D+00 E= 5.095364D+00
MO Center= -8.4D-01, -4.9D-01, -8.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.144259 3 O s 159 -2.041361 6 C s
130 1.739647 5 C s 45 1.638115 2 N py
188 -1.645234 7 C s 101 1.615210 4 C s
131 1.602447 5 C px 133 1.559429 5 C pz
126 -1.546469 5 C s 132 1.521898 5 C py
Vector 337 Occ=0.000000D+00 E= 5.107450D+00
MO Center= -7.2D-01, -6.1D-01, -7.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.344589 2 N s 72 -2.906733 3 O s
304 -2.609637 11 O s 343 2.361476 13 O s
278 2.079569 10 N pz 276 2.033794 10 N px
249 1.808035 9 C pz 113 1.665267 4 C dxz
247 1.626838 9 C px 130 -1.587107 5 C s
Vector 338 Occ=0.000000D+00 E= 5.110399D+00
MO Center= 8.9D-01, -1.4D+00, 1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.208692 10 N s 304 -3.481741 11 O s
130 -2.473941 5 C s 219 2.475969 8 C py
43 -2.277497 2 N s 188 2.204595 7 C s
278 1.836871 10 N pz 14 1.734379 1 O s
101 -1.608742 4 C s 276 1.610442 10 N px
Vector 339 Occ=0.000000D+00 E= 5.193075D+00
MO Center= 1.7D-01, 5.7D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.912773 10 N s 182 -2.262065 7 C py
95 2.059510 4 C py 39 -1.801460 2 N s
186 -1.724088 7 C py 115 1.636791 4 C dyz
154 1.638848 6 C pz 202 1.562452 7 C dyz
125 1.533653 5 C pz 123 1.525252 5 C px
Vector 340 Occ=0.000000D+00 E= 5.237669D+00
MO Center= -6.2D-01, -1.8D-02, -6.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.451450 2 N s 242 -6.392057 9 C s
271 5.552539 10 N s 126 -5.518555 5 C s
155 4.549174 6 C s 184 -4.304158 7 C s
114 -4.041225 4 C dyy 97 3.893832 4 C s
213 3.282747 8 C s 93 -3.203887 4 C s
Vector 341 Occ=0.000000D+00 E= 5.365029D+00
MO Center= -2.0D-01, -5.3D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.650248 10 N s 39 -7.434612 2 N s
215 4.896304 8 C py 184 -2.975877 7 C s
98 -2.612162 4 C px 126 2.624189 5 C s
100 -2.584603 4 C pz 209 -2.391037 8 C s
267 -2.322648 10 N s 273 2.113766 10 N py
Vector 342 Occ=0.000000D+00 E= 5.462785D+00
MO Center= 3.7D-01, -1.1D+00, 5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 -2.550503 10 N dyz 215 2.404290 8 C py
286 -2.370782 10 N dxy 184 -1.858673 7 C s
273 1.783742 10 N py 230 -1.612950 8 C dyy
229 1.590493 8 C dxz 213 1.413197 8 C s
271 1.347226 10 N s 114 1.295303 4 C dyy
Vector 343 Occ=0.000000D+00 E= 5.501947D+00
MO Center= -7.2D-01, 1.1D-01, -7.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.331511 4 C dyz 126 2.009209 5 C s
230 -1.915964 8 C dyy 112 1.906296 4 C dxy
184 -1.830463 7 C s 97 -1.654810 4 C s
42 -1.626591 2 N pz 242 1.612119 9 C s
229 1.601984 8 C dxz 113 1.541591 4 C dxz
Vector 344 Occ=0.000000D+00 E= 5.541272D+00
MO Center= -4.6D-01, -8.0D-01, -4.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.416542 8 C py 273 1.974408 10 N py
57 -1.779331 2 N dyz 112 -1.736322 4 C dxy
228 1.719608 8 C dxy 231 1.722579 8 C dyz
287 -1.699099 10 N dxz 115 -1.606095 4 C dyz
288 1.568649 10 N dyy 54 -1.431785 2 N dxy
Vector 345 Occ=0.000000D+00 E= 5.635101D+00
MO Center= -5.3D-01, -1.6D-01, -5.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.939214 4 C dyz 112 3.812937 4 C dxy
242 -3.439670 9 C s 57 2.922193 2 N dyz
54 2.770122 2 N dxy 259 2.778033 9 C dyy
228 2.670989 8 C dxy 231 2.657621 8 C dyz
238 2.665667 9 C s 257 2.640152 9 C dxy
Vector 346 Occ=0.000000D+00 E= 5.806471D+00
MO Center= 1.6D+00, 2.6D-01, 1.7D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.471904 6 C s 186 -2.384713 7 C py
229 2.214432 8 C dxz 130 -1.968534 5 C s
216 -1.841721 8 C pz 214 -1.782380 8 C px
228 -1.763851 8 C dxy 231 -1.666951 8 C dyz
322 1.661000 12 H s 159 1.489904 6 C s
Vector 347 Occ=0.000000D+00 E= 6.134089D+00
MO Center= 1.5D+00, -2.1D-01, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.273066 8 C s 271 1.938064 10 N s
215 1.472618 8 C py 200 -1.443268 7 C dxz
184 -1.242260 7 C s 267 -1.191785 10 N s
130 1.135224 5 C s 367 -1.055296 14 O pz
201 1.017298 7 C dyy 155 1.008452 6 C s
Vector 348 Occ=0.000000D+00 E= 6.253125D+00
MO Center= 8.5D-01, -9.5D-01, 9.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
231 -2.499389 8 C dyz 201 2.379070 7 C dyy
228 -2.329179 8 C dxy 155 1.937687 6 C s
229 -1.728052 8 C dxz 242 -1.556523 9 C s
97 1.537732 4 C s 184 -1.541456 7 C s
287 1.407714 10 N dxz 275 1.381363 10 N s
Vector 349 Occ=0.000000D+00 E= 6.267917D+00
MO Center= -1.3D+00, 5.2D-01, -1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.210381 4 C dyy 213 -2.618116 8 C s
155 -2.354204 6 C s 184 2.227827 7 C s
126 2.162717 5 C s 201 -2.166109 7 C dyy
56 -2.118494 2 N dyy 122 -2.028515 5 C s
238 -2.020862 9 C s 231 1.911642 8 C dyz
Vector 350 Occ=0.000000D+00 E= 6.365530D+00
MO Center= -1.4D-01, -1.2D+00, -3.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.460055 7 C s 37 1.432879 2 N py
99 -1.379117 4 C py 337 -1.254511 13 O py
343 -1.202675 13 O s 269 -1.174132 10 N py
214 1.160009 8 C px 215 1.136281 8 C py
186 1.123070 7 C py 216 1.124354 8 C pz
Vector 351 Occ=0.000000D+00 E= 6.386314D+00
MO Center= -1.1D+00, -4.5D-01, -1.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.020027 2 N py 242 -1.709303 9 C s
99 -1.660763 4 C py 41 1.453946 2 N py
57 -1.334300 2 N dyz 238 -1.339933 9 C s
54 -1.281474 2 N dxy 14 -1.246862 1 O s
66 1.204034 3 O py 72 1.162377 3 O s
Vector 352 Occ=0.000000D+00 E= 6.705479D+00
MO Center= -1.1D+00, -4.9D-01, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 0.548427 1 O dyz 77 -0.521378 3 O dxy
19 -0.497727 1 O dxy 352 -0.494003 13 O dzz
18 -0.471884 1 O dxx 347 0.462310 13 O dxx
23 0.423158 1 O dzz 80 0.422448 3 O dyz
81 -0.396863 3 O dzz 348 -0.397672 13 O dxy
Vector 353 Occ=0.000000D+00 E= 6.707034D+00
MO Center= -3.8D-01, -1.3D+00, -2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -0.640146 13 O dzz 347 0.599721 13 O dxx
348 -0.507332 13 O dxy 22 -0.431109 1 O dyz
77 0.394480 3 O dxy 19 0.389418 1 O dxy
312 -0.387341 11 O dyz 309 0.384957 11 O dxy
18 0.381934 1 O dxx 351 0.365762 13 O dyz
Vector 354 Occ=0.000000D+00 E= 6.719416D+00
MO Center= -1.1D+00, -1.9D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.631894 11 O dxy 81 -0.599495 3 O dzz
312 -0.589032 11 O dyz 76 0.572400 3 O dxx
18 0.510883 1 O dxx 23 -0.490059 1 O dzz
77 -0.351795 3 O dxy 315 -0.319810 11 O dxy
318 0.299804 11 O dyz 87 0.296557 3 O dzz
Vector 355 Occ=0.000000D+00 E= 6.723465D+00
MO Center= 4.7D-01, -9.9D-01, 5.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
309 0.994702 11 O dxy 312 -0.927908 11 O dyz
315 -0.504556 11 O dxy 318 0.473610 11 O dyz
377 0.431725 14 O dxy 380 -0.407190 14 O dyz
81 0.383870 3 O dzz 348 0.383098 13 O dxy
76 -0.363702 3 O dxx 18 -0.343402 1 O dxx
Vector 356 Occ=0.000000D+00 E= 6.808196D+00
MO Center= -2.1D+00, 7.7D-01, -2.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.624978 2 N s 97 -1.710756 4 C s
20 -1.340939 1 O dxz 213 -1.204491 8 C s
155 -1.133950 6 C s 78 -0.996303 3 O dxz
159 -0.780658 6 C s 39 0.759496 2 N s
104 0.743725 4 C pz 399 -0.744427 16 H s
Vector 357 Occ=0.000000D+00 E= 6.817364D+00
MO Center= -2.2D-01, -2.1D+00, -3.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 1.395872 13 O dxz 275 -1.357987 10 N s
97 1.331445 4 C s 126 -1.035362 5 C s
215 -0.937542 8 C py 242 -0.818350 9 C s
78 -0.803279 3 O dxz 355 -0.753535 13 O dxz
300 -0.741765 11 O s 351 -0.716877 13 O dyz
Vector 358 Occ=0.000000D+00 E= 6.845562D+00
MO Center= -1.6D+00, -1.8D-01, -1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.173227 9 C s 213 -3.291043 8 C s
99 2.588910 4 C py 97 -2.542742 4 C s
41 -1.903372 2 N py 244 1.780779 9 C py
216 1.651181 8 C pz 214 1.558384 8 C px
10 1.164050 1 O s 100 -1.139909 4 C pz
Vector 359 Occ=0.000000D+00 E= 6.881698D+00
MO Center= 1.3D+00, -1.9D+00, 1.6D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 0.861857 13 O dxy 351 -0.844937 13 O dyz
308 0.690813 11 O dxx 313 -0.688713 11 O dzz
354 -0.587709 13 O dxy 357 0.576976 13 O dyz
377 -0.482359 14 O dxy 314 -0.472027 11 O dxx
319 0.472829 11 O dzz 380 0.456712 14 O dyz
Vector 360 Occ=0.000000D+00 E= 6.898947D+00
MO Center= -2.2D+00, 6.7D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.842218 1 O dxy 80 -0.748789 3 O dyz
77 0.710666 3 O dxy 22 -0.707013 1 O dyz
25 -0.600943 1 O dxy 54 -0.567428 2 N dxy
86 0.535378 3 O dyz 57 0.530816 2 N dyz
83 -0.509993 3 O dxy 28 0.506095 1 O dyz
Vector 361 Occ=0.000000D+00 E= 6.921563D+00
MO Center= 1.4D+00, -1.3D+00, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 -0.661337 11 O dzz 308 0.647063 11 O dxx
380 -0.609821 14 O dyz 377 0.590944 14 O dxy
351 0.551470 13 O dyz 348 -0.519115 13 O dxy
319 0.452776 11 O dzz 314 -0.445617 11 O dxx
386 0.390070 14 O dyz 347 -0.380662 13 O dxx
Vector 362 Occ=0.000000D+00 E= 6.928756D+00
MO Center= 1.7D+00, 2.7D-02, 1.9D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
376 0.868719 14 O dxx 381 -0.842090 14 O dzz
382 -0.572842 14 O dxx 387 0.555774 14 O dzz
351 -0.426675 13 O dyz 348 0.404295 13 O dxy
380 -0.356918 14 O dyz 203 0.330537 7 C dzz
198 -0.323300 7 C dxx 357 0.307571 13 O dyz
Vector 363 Occ=0.000000D+00 E= 6.937203D+00
MO Center= -2.1D+00, 5.1D-01, -2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 -0.976610 3 O dxy 80 0.961264 3 O dyz
19 0.950080 1 O dxy 22 -0.854399 1 O dyz
83 0.668971 3 O dxy 86 -0.658146 3 O dyz
25 -0.647884 1 O dxy 28 0.583035 1 O dyz
40 -0.388008 2 N px 42 0.364421 2 N pz
Vector 364 Occ=0.000000D+00 E= 6.947126D+00
MO Center= 1.7D+00, -2.4D-01, 1.8D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
377 1.055670 14 O dxy 380 -0.918621 14 O dyz
383 -0.694804 14 O dxy 386 0.603740 14 O dyz
309 -0.549247 11 O dxy 312 0.519556 11 O dyz
351 -0.510800 13 O dyz 348 0.505080 13 O dxy
381 0.466248 14 O dzz 357 0.389300 13 O dyz
Vector 365 Occ=0.000000D+00 E= 7.017940D+00
MO Center= 7.2D-01, -1.1D+00, 8.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.697006 9 C s 155 -1.941000 6 C s
97 -1.847716 4 C s 126 1.217662 5 C s
186 1.183587 7 C py 275 -1.025814 10 N s
216 1.012080 8 C pz 300 -1.005523 11 O s
214 0.966799 8 C px 231 0.847970 8 C dyz
Vector 366 Occ=0.000000D+00 E= 7.038696D+00
MO Center= -1.3D+00, 2.0D-01, -1.4D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.315157 9 C s 126 1.639145 5 C s
97 -1.613456 4 C s 155 -1.295259 6 C s
213 -1.218866 8 C s 216 1.181015 8 C pz
214 1.091309 8 C px 41 1.054701 2 N py
186 0.961158 7 C py 231 0.860835 8 C dyz
Vector 367 Occ=0.000000D+00 E= 7.058012D+00
MO Center= 1.3D+00, -2.1D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.376737 7 C s 215 -1.172000 8 C py
271 -1.160735 10 N s 274 0.912703 10 N pz
272 0.885011 10 N px 309 -0.888580 11 O dxy
97 -0.875793 4 C s 339 0.830137 13 O s
310 -0.810274 11 O dxz 312 -0.781756 11 O dyz
Vector 368 Occ=0.000000D+00 E= 7.160578D+00
MO Center= -3.2D-01, -7.4D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.149618 2 N s 242 -2.012372 9 C s
271 1.850309 10 N s 215 1.662808 8 C py
184 -1.643547 7 C s 126 -1.619645 5 C s
275 1.548052 10 N s 100 1.523095 4 C pz
155 1.435203 6 C s 98 1.408338 4 C px
Vector 369 Occ=0.000000D+00 E= 7.200691D+00
MO Center= -6.2D-01, -5.7D-01, -6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.222824 2 N s 271 -3.779204 10 N s
215 -3.281701 8 C py 126 -2.299726 5 C s
98 2.129877 4 C px 100 2.121072 4 C pz
213 1.948161 8 C s 275 -1.789332 10 N s
43 1.779006 2 N s 273 -1.733910 10 N py
Vector 370 Occ=0.000000D+00 E= 7.317824D+00
MO Center= 1.4D+00, -3.7D-01, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.174527 14 O s 271 -3.844026 10 N s
155 -3.325220 6 C s 187 -2.059409 7 C pz
321 -1.846927 12 H s 339 1.811256 13 O s
185 -1.786834 7 C px 370 -1.774501 14 O py
186 1.720008 7 C py 180 -1.652327 7 C s
Vector 371 Occ=0.000000D+00 E= 7.356813D+00
MO Center= 1.3D+00, -9.4D-01, 1.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 4.360503 14 O s 300 -2.636878 11 O s
187 -2.193690 7 C pz 215 -2.128652 8 C py
273 -2.121616 10 N py 275 -2.070442 10 N s
339 -2.046870 13 O s 185 -2.022200 7 C px
242 1.916631 9 C s 155 -1.903614 6 C s
Vector 372 Occ=0.000000D+00 E= 7.370074D+00
MO Center= -1.7D+00, 5.5D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.978433 3 O s 10 2.851817 1 O s
43 2.718050 2 N s 368 -2.704942 14 O s
242 -2.616442 9 C s 155 1.722451 6 C s
70 1.588570 3 O py 35 -1.577409 2 N s
12 -1.521643 1 O py 126 -1.522213 5 C s
Vector 373 Occ=0.000000D+00 E= 7.400905D+00
MO Center= 2.5D-01, -7.5D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.560954 11 O s 68 2.899019 3 O s
41 2.867497 2 N py 10 -2.781539 1 O s
339 -2.733867 13 O s 99 -2.621726 4 C py
214 2.366038 8 C px 216 2.339541 8 C pz
272 -2.203339 10 N px 274 -2.204740 10 N pz
Vector 374 Occ=0.000000D+00 E= 7.427665D+00
MO Center= -8.3D-01, -1.8D-01, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.279364 9 C s 41 -4.478304 2 N py
10 4.215776 1 O s 68 -4.143463 3 O s
99 3.928642 4 C py 300 3.052281 11 O s
339 -2.507096 13 O s 126 -2.416405 5 C s
216 2.140696 8 C pz 214 2.042521 8 C px
Vector 375 Occ=0.000000D+00 E= 7.476827D+00
MO Center= 1.5D+00, -7.3D-01, 1.6D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 4.599975 13 O s 242 -3.739127 9 C s
300 -3.095733 11 O s 216 -3.030142 8 C pz
214 -2.957652 8 C px 273 2.727142 10 N py
186 -2.594195 7 C py 184 2.481023 7 C s
272 2.255807 10 N px 274 2.140231 10 N pz
Vector 376 Occ=0.000000D+00 E= 7.558593D+00
MO Center= 2.0D+00, 4.3D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.537936 8 C py 321 -2.240311 12 H s
372 -2.245168 14 O s 186 2.079228 7 C py
328 -1.781814 12 H py 275 1.680866 10 N s
213 1.574244 8 C s 185 1.448179 7 C px
386 -1.399112 14 O dyz 187 1.336621 7 C pz
Vector 377 Occ=0.000000D+00 E= 8.600800D+00
MO Center= 6.7D-02, 7.1D-01, 4.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.505317 4 C s 238 3.472951 9 C s
122 3.373225 5 C s 213 2.954032 8 C s
151 2.916017 6 C s 43 -2.859882 2 N s
93 2.603367 4 C s 180 2.558851 7 C s
209 2.316023 8 C s 242 2.241330 9 C s
Vector 378 Occ=0.000000D+00 E= 8.682643D+00
MO Center= 1.7D-01, 7.2D-01, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.418683 6 C s 238 -4.194659 9 C s
213 -3.431583 8 C s 184 3.105530 7 C s
97 -3.030495 4 C s 126 2.878803 5 C s
122 1.852334 5 C s 180 1.764714 7 C s
93 -1.700716 4 C s 250 1.706702 9 C dxx
Vector 379 Occ=0.000000D+00 E= 8.727099D+00
MO Center= 2.9D-01, 5.7D-01, 2.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.881347 8 C s 209 3.624908 8 C s
180 3.605017 7 C s 97 -3.474151 4 C s
184 3.307233 7 C s 122 -3.134674 5 C s
93 -2.812830 4 C s 275 -2.712882 10 N s
43 2.382270 2 N s 126 -1.785575 5 C s
Vector 380 Occ=0.000000D+00 E= 8.902811D+00
MO Center= 1.0D-01, 7.5D-01, 3.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.031338 4 C s 184 5.144620 7 C s
155 -4.712010 6 C s 242 -3.848745 9 C s
93 3.206988 4 C s 151 -3.087414 6 C s
180 2.779383 7 C s 238 -2.544051 9 C s
43 -2.113001 2 N s 116 -1.936702 4 C dzz
Vector 381 Occ=0.000000D+00 E= 8.916526D+00
MO Center= 2.0D-01, 5.7D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.297921 8 C s 126 4.984334 5 C s
242 -3.970675 9 C s 184 -3.869784 7 C s
122 3.406238 5 C s 159 3.106227 6 C s
209 3.117600 8 C s 130 -2.526343 5 C s
275 -2.422062 10 N s 188 2.370561 7 C s
Vector 382 Occ=0.000000D+00 E= 9.044760D+00
MO Center= 8.1D-02, 9.1D-01, -3.5D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.475398 6 C s 97 7.255657 4 C s
242 -7.053802 9 C s 126 -6.956374 5 C s
213 6.384527 8 C s 184 -6.326102 7 C s
151 2.849030 6 C s 238 -2.481092 9 C s
122 -2.385363 5 C s 93 2.134378 4 C s
Vector 383 Occ=0.000000D+00 E= 1.268739D+01
MO Center= -8.7D-01, -1.9D-01, -9.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.049049 2 N s 35 5.523908 2 N s
271 -4.322441 10 N s 267 -3.920671 10 N s
47 -2.641611 2 N dxx 52 -2.641244 2 N dzz
50 -2.614408 2 N dyy 56 -2.183049 2 N dyy
53 -2.169050 2 N dxx 58 -2.167709 2 N dzz
Vector 384 Occ=0.000000D+00 E= 1.270665D+01
MO Center= 3.1D-02, -9.8D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.235110 10 N s 267 5.442089 10 N s
39 4.258994 2 N s 35 3.921917 2 N s
279 -2.634735 10 N dxx 282 -2.631696 10 N dyy
284 -2.634657 10 N dzz 285 -2.238224 10 N dxx
290 -2.237016 10 N dzz 288 -2.224785 10 N dyy
Vector 385 Occ=0.000000D+00 E= 1.775714D+01
MO Center= 1.4D+00, -1.4D+00, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.116832 10 N s 296 5.051833 11 O s
300 4.789543 11 O s 304 -4.346040 11 O s
335 4.053116 13 O s 364 -3.845780 14 O s
339 3.782987 13 O s 368 -3.496916 14 O s
159 -3.334361 6 C s 343 -2.793030 13 O s
Vector 386 Occ=0.000000D+00 E= 1.780094D+01
MO Center= -1.5D+00, 5.4D-01, -1.7D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.004684 2 N s 64 4.924921 3 O s
68 4.860370 3 O s 6 4.804775 1 O s
10 4.553582 1 O s 159 4.467510 6 C s
14 -4.325393 1 O s 72 -4.243277 3 O s
130 -3.914101 5 C s 133 -3.456749 5 C pz
Vector 387 Occ=0.000000D+00 E= 1.781902D+01
MO Center= 9.9D-01, -1.7D-01, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 5.592828 14 O s 368 5.487009 14 O s
275 4.793778 10 N s 335 3.551207 13 O s
339 3.563475 13 O s 43 3.463381 2 N s
343 -3.322352 13 O s 376 -2.483013 14 O dxx
381 -2.481988 14 O dzz 379 -2.467740 14 O dyy
Vector 388 Occ=0.000000D+00 E= 1.798544D+01
MO Center= -2.1D+00, 4.6D-01, -2.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.294751 1 O s 72 -7.156897 3 O s
68 5.922943 3 O s 10 -5.868439 1 O s
45 -5.757952 2 N py 64 5.106310 3 O s
6 -5.080431 1 O s 76 -2.307636 3 O dxx
79 -2.308816 3 O dyy 81 -2.307079 3 O dzz
Vector 389 Occ=0.000000D+00 E= 1.801425D+01
MO Center= 1.1D+00, -2.0D+00, 1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.975055 11 O s 343 -7.306297 13 O s
300 -6.366667 11 O s 339 5.930045 13 O s
296 -5.048121 11 O s 335 4.804899 13 O s
276 -4.002834 10 N px 278 -4.002784 10 N pz
277 -2.716192 10 N py 130 2.581742 5 C s
Vector 390 Occ=0.000000D+00 E= 3.485233D+01
MO Center= 2.7D-01, 1.2D+00, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.991306 6 C s 151 4.443248 6 C s
147 -3.123473 6 C s 242 2.985869 9 C s
213 2.922928 8 C s 122 2.823836 5 C s
97 2.788696 4 C s 238 2.680358 9 C s
43 -2.619466 2 N s 130 2.596993 5 C s
Vector 391 Occ=0.000000D+00 E= 3.576732D+01
MO Center= 1.5D-02, 1.1D+00, -9.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.779485 5 C s 155 -5.248563 6 C s
213 4.572041 8 C s 122 4.203958 5 C s
159 3.918551 6 C s 242 -3.370729 9 C s
118 -3.096692 5 C s 130 -3.032205 5 C s
188 2.932458 7 C s 101 -2.516304 4 C s
Vector 392 Occ=0.000000D+00 E= 3.591661D+01
MO Center= 3.9D-01, 9.9D-01, 3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.527051 4 C s 184 5.448186 7 C s
126 -4.962794 5 C s 180 3.941042 7 C s
176 -3.083340 7 C s 122 -3.010161 5 C s
118 2.529207 5 C s 213 2.222648 8 C s
209 2.207495 8 C s 198 -2.142573 7 C dxx
Vector 393 Occ=0.000000D+00 E= 3.610877D+01
MO Center= 3.7D-01, 2.8D-01, 3.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.645919 8 C s 184 6.347178 7 C s
238 -4.591971 9 C s 97 -3.708053 4 C s
151 3.223144 6 C s 180 3.010282 7 C s
176 -2.667071 7 C s 234 2.446703 9 C s
201 -2.221043 7 C dyy 126 2.051963 5 C s
Vector 394 Occ=0.000000D+00 E= 3.621531D+01
MO Center= -2.7D-01, 2.2D-01, -3.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.464395 4 C s 213 -5.927304 8 C s
93 4.382079 4 C s 43 -3.841262 2 N s
89 -3.640057 4 C s 209 -3.520595 8 C s
205 2.847285 8 C s 116 -2.745637 4 C dzz
111 -2.731087 4 C dxx 114 -2.704438 4 C dyy
Vector 395 Occ=0.000000D+00 E= 3.650065D+01
MO Center= 1.2D-01, 3.8D-01, 8.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.521942 7 C s 242 5.456454 9 C s
213 -5.291041 8 C s 238 4.714122 9 C s
155 -4.344643 6 C s 97 -3.895703 4 C s
126 3.810789 5 C s 151 -3.255808 6 C s
234 -2.948811 9 C s 180 2.371090 7 C s
Vector 396 Occ=0.000000D+00 E= 5.088915D+01
MO Center= -7.5D-01, -3.0D-01, -7.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.581053 2 N s 271 -5.032537 10 N s
35 4.277415 2 N s 31 -3.533682 2 N s
267 -3.363963 10 N s 263 2.780183 10 N s
53 -2.193396 2 N dxx 58 -2.191847 2 N dzz
30 2.081199 2 N s 47 -2.079016 2 N dxx
Vector 397 Occ=0.000000D+00 E= 5.110163D+01
MO Center= -9.4D-02, -8.7D-01, -1.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.758487 10 N s 39 5.270912 2 N s
267 4.236811 10 N s 263 -3.549350 10 N s
35 3.356170 2 N s 31 -2.790956 2 N s
285 -2.244051 10 N dxx 290 -2.246752 10 N dzz
288 -2.224152 10 N dyy 262 2.084651 10 N s
Vector 398 Occ=0.000000D+00 E= 6.749664D+01
MO Center= 1.2D+00, -1.8D+00, 1.5D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.580113 10 N s 300 4.998823 11 O s
304 -4.822639 11 O s 339 4.401010 13 O s
159 -4.254167 6 C s 343 -3.669461 13 O s
296 3.548037 11 O s 335 3.180378 13 O s
292 -2.984810 11 O s 331 -2.668996 13 O s
Vector 399 Occ=0.000000D+00 E= 6.763270D+01
MO Center= -1.8D+00, 6.1D-01, -2.0D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.329350 2 N s 68 5.080056 3 O s
10 4.870720 1 O s 14 -4.891087 1 O s
72 -4.854640 3 O s 159 4.717253 6 C s
130 -4.541594 5 C s 133 -3.860385 5 C pz
131 -3.748672 5 C px 101 -3.678333 4 C s
Vector 400 Occ=0.000000D+00 E= 6.774576D+01
MO Center= 1.4D+00, 9.0D-02, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 6.377410 14 O s 275 4.471093 10 N s
364 4.397513 14 O s 360 -3.736075 14 O s
343 -3.609637 13 O s 339 3.330216 13 O s
43 2.583443 2 N s 359 2.317517 14 O s
382 -2.270290 14 O dxx 385 -2.267065 14 O dyy
Vector 401 Occ=0.000000D+00 E= 6.828652D+01
MO Center= -2.1D+00, 4.9D-01, -2.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.345517 1 O s 72 -8.161834 3 O s
45 -6.686931 2 N py 68 6.181804 3 O s
10 -6.145219 1 O s 6 -3.556996 1 O s
64 3.558310 3 O s 2 3.075513 1 O s
60 -3.082278 3 O s 24 1.959162 1 O dxx
Vector 402 Occ=0.000000D+00 E= 6.849060D+01
MO Center= 1.2D+00, -2.0D+00, 1.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.247080 11 O s 343 -8.216269 13 O s
300 -6.882819 11 O s 339 6.120820 13 O s
276 -4.641459 10 N px 278 -4.644587 10 N pz
296 -3.573458 11 O s 335 3.238057 13 O s
292 3.178360 11 O s 130 3.154952 5 C s
center of mass
--------------
x = -0.01824140 y = -0.07107580 z = -0.01267642
moments of inertia (a.u.)
------------------
3067.085053869479 421.741835376841 -1465.235884941998
421.741835376841 2954.360812755199 587.827044376431
-1465.235884941998 587.827044376431 2792.326966963426
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -47.000000 -47.000000 93.000000
1 1 0 0 -0.288904 0.336775 0.336775 -0.962455
1 0 1 0 -2.068648 1.693323 1.693323 -5.455293
1 0 0 1 -0.111900 0.197680 0.197680 -0.507260
2 2 0 0 -69.447307 -374.912670 -374.912670 680.378034
2 1 1 0 -2.878907 104.781953 104.781953 -212.442813
2 1 0 1 -14.926684 -379.411273 -379.411273 743.895862
2 0 2 0 -83.040257 -413.743024 -413.743024 744.445791
2 0 1 1 -0.402723 148.452005 148.452005 -297.306733
2 0 0 2 -71.028896 -445.304768 -445.304768 819.580640
Task times cpu: 384.1s wall: 384.8s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-118760.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 47 is plotted
max element 0.35335745734992829
Task times cpu: 2.0s wall: 2.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-118760.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 48 is plotted
max element 0.31080611858985491
Task times cpu: 2.0s wall: 2.0s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.65e+04 1.65e+04 7.41e+06 1.89e+05 8.49e+05 0 0 1.44e+05
number of processes/call 1.29e+00 5.21e+00 1.08e+00 0.00e+00 0.00e+00
bytes total: 5.79e+10 3.84e+09 7.98e+09 0.00e+00 0.00e+00 1.15e+06
bytes remote: 4.91e+10 3.23e+09 3.26e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 4648608 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 137000 42032888
maximum total K-bytes 137 42033
maximum total M-bytes 1 43
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
Total times cpu: 32121.3s wall: 32191.1s
# MYMACHINENAME: Eric Bylaska - arrow4.emsl.pnl.gov :MYMACHINENAME